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 21:30:39
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = structure opt. SiCONB type 3 (SiO)2B(NC-Si) from job 1732
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 800
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.75 0.77 0.82 0.32
NPAR = 4
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 3 (SiO)2B(NC-
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.510 0.646 0.837- 26 1.59 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
4 0.210 0.812 0.267- 43 1.67 50 1.69
5 0.683 0.829 0.024- 32 1.64 26 1.64 58 1.73 65 1.84
6 0.618 0.539 0.669- 33 1.65 31 1.67 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 0.517 0.446 0.255- 27 1.41 46 1.81 61 1.84 69 1.90
9 0.539 0.110 0.927- 35 1.62 37 1.65 34 1.68 65 1.82
10 0.016 0.489 0.541- 41 1.61 54 1.64 53 1.64 52 1.65
11 0.436 0.006 0.680- 34 1.65 38 1.66 48 1.68 59 1.69
12 0.217 0.245 0.970- 40 1.63 29 1.64 30 1.66 67 1.85
13 0.994 0.111 0.880- 45 1.64 56 1.65 40 1.66 68 1.84
14 0.845 0.879 0.415- 36 1.62 49 1.65 70 1.82 66 1.84
15 0.603 0.162 0.208- 51 1.64 35 1.65 61 1.70 62 1.76
16 0.979 0.700 0.074- 43 1.67 39 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- 38 1.62 44 1.63 37 1.63 31 1.65
19 0.152 0.205 0.242- 29 1.65 28 1.69 25 2.52
20 0.578 0.804 0.533- 33 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 68 1.83
22 0.497 0.877 0.253- 32 1.62 51 1.64 47 1.64 50 1.64
23 0.025 0.683 0.771- 42 1.64 52 1.66 39 1.66 60 1.75
24 0.817 0.589 0.323- 36 1.63 46 1.64 54 1.66 71 1.87
25 0.922 0.133 0.183- 56 1.68 62 1.74 66 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- 8 1.41 3 1.63
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 0.542 0.397 0.636- 18 1.65 6 1.67
32 0.594 0.797 0.155- 22 1.62 5 1.64
33 0.615 0.649 0.550- 20 1.63 6 1.65
34 0.419 0.042 0.837- 11 1.65 9 1.68
35 0.510 0.163 0.074- 9 1.62 15 1.65
36 0.803 0.748 0.334- 14 1.62 24 1.63
37 0.594 0.239 0.845- 18 1.63 9 1.65
38 0.526 0.129 0.621- 18 1.62 11 1.66
39 0.051 0.657 0.931- 23 1.66 16 1.69
40 0.153 0.142 0.864- 12 1.63 13 1.66
41 0.126 0.474 0.428- 72 1.48 10 1.61
42 0.864 0.675 0.758- 23 1.64 2 1.76
43 0.102 0.780 0.147- 4 1.67 16 1.67
44 0.756 0.246 0.645- 18 1.63 17 1.68
45 0.920 0.251 0.848- 13 1.64 17 1.65
46 0.672 0.521 0.302- 24 1.64 8 1.81
47 0.486 0.808 0.399- 22 1.64 20 1.64
48 0.496 0.853 0.669- 11 1.68 20 1.69
49 0.966 0.845 0.519- 14 1.65 21 1.66
50 0.347 0.871 0.193- 22 1.64 4 1.69
51 0.570 0.019 0.275- 15 1.64 22 1.64
52 0.078 0.571 0.666- 10 1.65 23 1.66
53 0.982 0.345 0.606- 10 1.64 17 1.66
54 0.884 0.541 0.463- 10 1.64 24 1.66
55 0.273 0.265 0.508- 72 1.49 7 1.65
56 0.966 0.072 0.036- 13 1.65 25 1.68
57 0.378 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 1.84
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 0.373 0.483 0.483- 94 1.09 69 1.45 72 1.51
65 0.671 0.989 0.940- 87 1.09 80 1.10 9 1.82 5 1.84
66 0.916 0.015 0.319- 88 1.10 81 1.11 25 1.83 14 1.84
67 0.116 0.391 0.012- 89 1.10 82 1.10 12 1.85
68 0.916 0.986 0.775- 90 1.09 83 1.09 21 1.83 13 1.84
69 0.397 0.547 0.357- 91 1.07 84 1.09 64 1.45 8 1.90
70 0.708 0.926 0.520- 85 1.09 92 1.09 20 1.81 14 1.82
71 0.921 0.557 0.175- 86 1.10 93 1.10 24 1.87 16 1.88
72 0.247 0.406 0.472- 41 1.48 55 1.49 64 1.51
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 0.689 0.955 0.839- 65 1.10
81 0.921 0.088 0.400- 66 1.11
82 0.085 0.446 0.925- 67 1.10
83 0.831 0.041 0.738- 68 1.09
84 0.442 0.642 0.376- 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- 66 1.10
89 0.027 0.367 0.067- 67 1.10
90 0.882 0.902 0.832- 68 1.09
91 0.306 0.560 0.305- 69 1.07
92 0.660 0.017 0.487- 70 1.09
93 0.863 0.495 0.107- 71 1.10
94 0.357 0.560 0.556- 64 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
0.517198170 0.445553980 0.255472010
0.539396540 0.109836440 0.926944700
0.015690550 0.488986590 0.540620940
0.435910970 0.006148240 0.679756550
0.216639100 0.245087710 0.969992800
0.993946940 0.111024840 0.880328590
0.845406720 0.879462150 0.415304070
0.602718930 0.162261580 0.207511210
0.978709280 0.700213510 0.073559250
0.868100830 0.339743150 0.722790060
0.601583570 0.254290030 0.685395230
0.151954550 0.205212020 0.242297330
0.577711990 0.804035590 0.532584880
0.025215220 0.934636700 0.642317980
0.497067330 0.876932730 0.253247050
0.024674690 0.683226870 0.771428650
0.816724520 0.589250210 0.322546330
0.921583670 0.133242940 0.183129500
0.614685250 0.734127110 0.913437800
0.495682350 0.457957600 0.119047930
0.198622890 0.081045140 0.342111730
0.237413080 0.167201090 0.109287610
0.352773260 0.325226600 0.929505350
0.541645910 0.396857910 0.635668850
0.593777340 0.796545710 0.154782210
0.614824670 0.648546170 0.550436750
0.418631890 0.042232050 0.837273330
0.510054840 0.163435470 0.074389060
0.802781820 0.748330230 0.334435830
0.593769060 0.239308610 0.844895940
0.525802310 0.129108990 0.620840280
0.050645040 0.656714080 0.930500260
0.153070190 0.142424410 0.863970190
0.126109600 0.473955980 0.427727110
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
0.373185220 0.483287560 0.483093010
0.671050940 0.989260100 0.940168150
0.916403370 0.014661280 0.318804500
0.116312160 0.390877760 0.011974180
0.916048990 0.986172100 0.775437190
0.396879460 0.546985110 0.357324560
0.707515250 0.925977470 0.520445740
0.920737680 0.556654070 0.174677910
0.246504370 0.405526120 0.472418610
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
0.688998490 0.955429170 0.839040890
0.920527660 0.087993310 0.400212450
0.084731540 0.446243150 0.924910620
0.831037380 0.040670380 0.737826800
0.442055780 0.642335570 0.376300580
0.744669300 0.942848680 0.619888750
0.004597690 0.498103960 0.209299920
0.755966800 0.049326790 0.968137400
0.019657600 0.980569220 0.318708400
0.026800150 0.367014130 0.067162190
0.881646800 0.901545730 0.832199760
0.306340530 0.559857400 0.304927570
0.660380680 0.016714940 0.486972070
0.863038060 0.494521660 0.106861820
0.357179920 0.559961300 0.555723610
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.049212598 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.049212598 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.049212598 0.000000000 0.000000000 0.500000000
Length of vectors
0.049212598 0.049212598 0.049212598
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.049213 0.000000 0.000000 1.000000
0.000000 0.049213 0.000000 1.000000
0.000000 0.000000 0.049213 1.000000
0.049213 0.049213 0.000000 1.000000
0.000000 0.049213 0.049213 1.000000
0.049213 0.000000 0.049213 1.000000
0.049213 0.049213 0.049213 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 240
number of dos NEDOS = 301 number of ions NIONS = 94
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 2286 max aug-charges IRDMAX= 4184
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 25 31 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 3 (SiO)2B(NC-
POSCAR = structure opt. SiCONB type 3 (SiO)2B(NC-
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.57 16.57 16.57*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 800 number of steps for IOM
NBLOCK = 1; KBLOCK = 800 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.236E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 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 = 0.10E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 11.16 75.29
Fermi-wavevector in a.u.,A,eV,Ry = 1.166078 2.203568 18.500351 1.359737
Thomas-Fermi vector in A = 2.302596
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 50
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.04921260 0.00000000 0.00000000 0.125
0.00000000 0.04921260 0.00000000 0.125
0.00000000 0.00000000 0.04921260 0.125
0.04921260 0.04921260 0.00000000 0.125
0.00000000 0.04921260 0.04921260 0.125
0.04921260 0.00000000 0.04921260 0.125
0.04921260 0.04921260 0.04921260 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.50998780 0.64556079 0.83709677
0.78770282 0.53288064 0.81949437
0.36765463 0.46034649 0.02258048
0.21018927 0.81171800 0.26696449
0.68315500 0.82909637 0.02447137
0.61754398 0.53861547 0.66948460
0.21652428 0.11315191 0.50098924
0.51719817 0.44555398 0.25547201
0.53939654 0.10983644 0.92694470
0.01569055 0.48898659 0.54062094
0.43591097 0.00614824 0.67975655
0.21663910 0.24508771 0.96999280
0.99394694 0.11102484 0.88032859
0.84540672 0.87946215 0.41530407
0.60271893 0.16226158 0.20751121
0.97870928 0.70021351 0.07355925
0.86810083 0.33974315 0.72279006
0.60158357 0.25429003 0.68539523
0.15195455 0.20521202 0.24229733
0.57771199 0.80403559 0.53258488
0.02521522 0.93463670 0.64231798
0.49706733 0.87693273 0.25324705
0.02467469 0.68322687 0.77142865
0.81672452 0.58925021 0.32254633
0.92158367 0.13324294 0.18312950
0.61468525 0.73412711 0.91343780
0.49568235 0.45795760 0.11904793
0.19862289 0.08104514 0.34211173
0.23741308 0.16720109 0.10928761
0.35277326 0.32522660 0.92950535
0.54164591 0.39685791 0.63566885
0.59377734 0.79654571 0.15478221
0.61482467 0.64854617 0.55043675
0.41863189 0.04223205 0.83727333
0.51005484 0.16343547 0.07438906
0.80278182 0.74833023 0.33443583
0.59376906 0.23930861 0.84489594
0.52580231 0.12910899 0.62084028
0.05064504 0.65671408 0.93050026
0.15307019 0.14242441 0.86397019
0.12610960 0.47395598 0.42772711
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
0.37318522 0.48328756 0.48309301
0.67105094 0.98926010 0.94016815
0.91640337 0.01466128 0.31880450
0.11631216 0.39087776 0.01197418
0.91604899 0.98617210 0.77543719
0.39687946 0.54698511 0.35732456
0.70751525 0.92597747 0.52044574
0.92073768 0.55665407 0.17467791
0.24650437 0.40552612 0.47241861
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
0.68899849 0.95542917 0.83904089
0.92052766 0.08799331 0.40021245
0.08473154 0.44624315 0.92491062
0.83103738 0.04067038 0.73782680
0.44205578 0.64233557 0.37630058
0.74466930 0.94284868 0.61988875
0.00459769 0.49810396 0.20929992
0.75596680 0.04932679 0.96813740
0.01965760 0.98056922 0.31870840
0.02680015 0.36701413 0.06716219
0.88164680 0.90154573 0.83219976
0.30634053 0.55985740 0.30492757
0.66038068 0.01671494 0.48697207
0.86303806 0.49452166 0.10686182
0.35717992 0.55996130 0.55572361
position of ions in cartesian coordinates (Angst):
5.18147605 6.55889763 8.50490318
8.00306065 5.41406730 8.32606280
3.73537104 4.67712034 0.22941768
2.13552298 8.24705488 2.71235922
6.94085480 8.42361912 0.24862912
6.27424684 5.47233318 6.80196354
2.19988668 1.14962341 5.09005068
5.25473341 4.52682844 2.59559562
5.48026885 1.11593823 9.41775815
0.15941599 4.96810375 5.49270875
4.42885546 0.06246612 6.90632655
2.20105326 2.49009113 9.85512685
10.09850091 1.12801237 8.94413847
8.58933228 8.93533544 4.21948935
6.12362433 1.64857765 2.10831389
9.94368628 7.11416926 0.74736198
8.81990443 3.45179040 7.34354701
6.11208907 2.58358670 6.96361554
1.54385823 2.08495412 2.46174087
5.86955382 8.16900159 5.41106238
0.25618664 9.49590887 6.52595068
5.05020407 8.90963654 2.57299003
0.25069485 6.94158500 7.83771508
8.29792112 5.98678213 3.27707071
9.36329009 1.35374827 1.86059572
6.24520214 7.45873144 9.28052805
5.03613268 4.65284922 1.20952697
2.01800856 0.82341862 3.47585518
2.41211689 1.69876307 1.11036212
3.58417632 3.30430226 9.44377436
5.50312245 4.03207637 6.45839552
6.03277777 8.09290441 1.57258725
6.24661865 6.58922909 5.59243738
4.25330000 0.42907763 8.50669703
5.18215717 1.66050438 0.75579285
8.15626329 7.60303514 3.39786803
6.03269365 2.43137548 8.58414275
5.34215147 1.31174734 6.30773724
0.51455361 6.67221505 9.45388264
1.55519313 1.44703201 8.77793713
1.28127354 4.81539276 4.34570744
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
3.79156184 4.91020161 4.90822498
6.81787755 10.05088262 9.55210840
9.31065824 0.14895860 3.23905372
1.18173155 3.97131804 0.12165767
9.30705774 10.01950854 7.87844185
4.03229531 5.55736872 3.63041753
7.18835494 9.40793110 5.28772872
9.35469483 5.65560535 1.77472757
2.50448440 4.12014538 4.79977308
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
7.00022466 9.70716037 8.52465544
9.35256103 0.89401203 4.06615849
0.86087245 4.53383040 9.39709190
8.44333978 0.41321106 7.49632029
4.49128672 6.52612939 3.82321389
7.56584009 9.57934259 6.29806970
0.04671253 5.06073623 2.12648719
7.68062269 0.50116019 9.83627598
0.19972122 9.96258328 3.23807734
0.27228952 3.72886356 0.68236785
8.95753149 9.15970462 8.45514956
3.11241978 5.68815118 3.09806411
6.70946771 0.16982379 4.94763623
8.76846669 5.02434007 1.08571609
3.62894799 5.68920681 5.64615188
--------------------------------------------------------------------------------------------------------
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 229434. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 10720. kBytes
fftplans : 9085. kBytes
grid : 27400. kBytes
one-center: 288. kBytes
wavefun : 151941. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 379.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2188
Maximum index for augmentation-charges 1002 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.174
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.1972023E+04 (-0.1635176E+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 = -11941.83968949
-Hartree energ DENC = -7096.94843123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 956.52292790
PAW double counting = 15435.69342063 -15064.47387034
entropy T*S EENTRO = 0.00203771
eigenvalues EBANDS = -262.50264081
atomic energy EATOM = 19468.19153671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1972.02295693 eV
energy without entropy = 1972.02091922 energy(sigma->0) = 1972.02227769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4688
total energy-change (2. order) :-0.2474047E+04 (-0.2396112E+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 = -11941.83968949
-Hartree energ DENC = -7096.94843123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 956.52292790
PAW double counting = 15435.69342063 -15064.47387034
entropy T*S EENTRO = -0.04915611
eigenvalues EBANDS = -2736.49876264
atomic energy EATOM = 19468.19153671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -502.02435872 eV
energy without entropy = -501.97520261 energy(sigma->0) = -502.00797335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4512
total energy-change (2. order) :-0.2003324E+03 (-0.1989224E+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 = -11941.83968949
-Hartree energ DENC = -7096.94843123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 956.52292790
PAW double counting = 15435.69342063 -15064.47387034
entropy T*S EENTRO = -0.05459352
eigenvalues EBANDS = -2936.82576048
atomic energy EATOM = 19468.19153671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -702.35679397 eV
energy without entropy = -702.30220045 energy(sigma->0) = -702.33859613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4616
total energy-change (2. order) :-0.4168491E+01 (-0.4151418E+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 = -11941.83968949
-Hartree energ DENC = -7096.94843123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 956.52292790
PAW double counting = 15435.69342063 -15064.47387034
entropy T*S EENTRO = -0.05570497
eigenvalues EBANDS = -2940.99313991
atomic energy EATOM = 19468.19153671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -706.52528484 eV
energy without entropy = -706.46957988 energy(sigma->0) = -706.50671652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4568
total energy-change (2. order) :-0.1130675E+00 (-0.1129130E+00)
number of electron 378.9999864 magnetization
augmentation part 24.4502387 magnetization
Broyden mixing:
rms(total) = 0.64541E+01 rms(broyden)= 0.64508E+01
rms(prec ) = 0.79411E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 477.37766585
Ewald energy TEWEN = -11941.83968949
-Hartree energ DENC = -7096.94843123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 956.52292790
PAW double counting = 15435.69342063 -15064.47387034
entropy T*S EENTRO = -0.05569505
eigenvalues EBANDS = -2941.10621734
atomic energy EATOM = 19468.19153671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -706.63835236 eV
energy without entropy = -706.58265731 energy(sigma->0) = -706.61978734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4352
total energy-change (2. order) : 0.8013806E+02 (-0.3228831E+02)
number of electron 378.9999889 magnetization
augmentation part 18.8687039 magnetization
Broyden mixing:
rms(total) = 0.30796E+01 rms(broyden)= 0.30780E+01
rms(prec ) = 0.32910E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1135
1.1135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 477.37766585
Ewald energy TEWEN = -11941.83968949
-Hartree energ DENC = -7856.32023276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1007.32619876
PAW double counting = 27205.01074246 -26846.00919601
entropy T*S EENTRO = -0.05584539
eigenvalues EBANDS = -2140.18147090
atomic energy EATOM = 19468.19153671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -626.50029076 eV
energy without entropy = -626.44444536 energy(sigma->0) = -626.48167562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4808
total energy-change (2. order) : 0.1722241E+01 (-0.1435368E+01)
number of electron 378.9999889 magnetization
augmentation part 18.5198042 magnetization
Broyden mixing:
rms(total) = 0.13507E+01 rms(broyden)= 0.13506E+01
rms(prec ) = 0.14868E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2529
1.1577 1.3481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 477.37766585
Ewald energy TEWEN = -11941.83968949
-Hartree energ DENC = -7955.23655037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1014.82289843
PAW double counting = 39344.73707488 -38986.02130290
entropy T*S EENTRO = -0.05554963
eigenvalues EBANDS = -2046.75413312
atomic energy EATOM = 19468.19153671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -624.77804963 eV
energy without entropy = -624.72250000 energy(sigma->0) = -624.75953309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4512
total energy-change (2. order) : 0.4936259E+00 (-0.2084516E+00)
number of electron 378.9999889 magnetization
augmentation part 18.6541329 magnetization
Broyden mixing:
rms(total) = 0.54534E+00 rms(broyden)= 0.54530E+00
rms(prec ) = 0.61338E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4719
2.3192 1.0482 1.0482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 477.37766585
Ewald energy TEWEN = -11941.83968949
-Hartree energ DENC = -8004.90774186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1018.79285109
PAW double counting = 46130.00373999 -45771.84136371
entropy T*S EENTRO = -0.05551423
eigenvalues EBANDS = -2000.00590814
atomic energy EATOM = 19468.19153671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -624.28442377 eV
energy without entropy = -624.22890955 energy(sigma->0) = -624.26591903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4616
total energy-change (2. order) : 0.3666820E-01 (-0.4221986E-01)
number of electron 378.9999889 magnetization
augmentation part 18.5871286 magnetization
Broyden mixing:
rms(total) = 0.10445E+00 rms(broyden)= 0.10441E+00
rms(prec ) = 0.12777E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3872
2.3608 1.2318 0.9781 0.9781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 477.37766585
Ewald energy TEWEN = -11941.83968949
-Hartree energ DENC = -8055.38665843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1022.63521661
PAW double counting = 50590.59549698 -50233.02505734
entropy T*S EENTRO = -0.05551375
eigenvalues EBANDS = -1952.74075271
atomic energy EATOM = 19468.19153671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -624.24775557 eV
energy without entropy = -624.19224182 energy(sigma->0) = -624.22925098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) :-0.1487936E-01 (-0.5948791E-02)
number of electron 378.9999888 magnetization
augmentation part 18.5832137 magnetization
Broyden mixing:
rms(total) = 0.64114E-01 rms(broyden)= 0.64099E-01
rms(prec ) = 0.75968E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3932
2.3769 1.5685 1.0183 1.0183 0.9840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 477.37766585
Ewald energy TEWEN = -11941.83968949
-Hartree energ DENC = -8060.75507437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1023.03309391
PAW double counting = 50833.38091827 -50475.78318044
entropy T*S EENTRO = -0.05555131
eigenvalues EBANDS = -1947.81235407
atomic energy EATOM = 19468.19153671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -624.26263493 eV
energy without entropy = -624.20708362 energy(sigma->0) = -624.24411783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) :-0.7000737E-02 (-0.1872681E-02)
number of electron 378.9999889 magnetization
augmentation part 18.5920267 magnetization
Broyden mixing:
rms(total) = 0.30109E-01 rms(broyden)= 0.30098E-01
rms(prec ) = 0.37795E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4026
2.3999 2.0559 0.9925 0.9925 0.9873 0.9873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 477.37766585
Ewald energy TEWEN = -11941.83968949
-Hartree energ DENC = -8063.15188974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1023.18169320
PAW double counting = 50724.55106573 -50366.91037100
entropy T*S EENTRO = -0.05556955
eigenvalues EBANDS = -1945.61407739
atomic energy EATOM = 19468.19153671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -624.26963567 eV
energy without entropy = -624.21406611 energy(sigma->0) = -624.25111248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4448
total energy-change (2. order) :-0.2549292E-02 (-0.3836180E-03)
number of electron 378.9999889 magnetization
augmentation part 18.5890226 magnetization
Broyden mixing:
rms(total) = 0.13199E-01 rms(broyden)= 0.13196E-01
rms(prec ) = 0.17794E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4432
2.5257 2.5257 1.0791 1.0791 0.8972 0.9977 0.9977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 477.37766585
Ewald energy TEWEN = -11941.83968949
-Hartree energ DENC = -8065.44393597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1023.32044255
PAW double counting = 50661.77692173 -50304.12369296
entropy T*S EENTRO = -0.05557212
eigenvalues EBANDS = -1943.47586125
atomic energy EATOM = 19468.19153671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -624.27218496 eV
energy without entropy = -624.21661284 energy(sigma->0) = -624.25366092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4656
total energy-change (2. order) :-0.8219060E-03 (-0.1861183E-03)
number of electron 378.9999889 magnetization
augmentation part 18.5897975 magnetization
Broyden mixing:
rms(total) = 0.44845E-02 rms(broyden)= 0.44786E-02
rms(prec ) = 0.64784E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4176
2.6662 2.4130 1.2588 1.0243 1.0243 1.0392 1.0392 0.8761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 477.37766585
Ewald energy TEWEN = -11941.83968949
-Hartree energ DENC = -8066.45473385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1023.37385956
PAW double counting = 50594.80365043 -50237.13166389
entropy T*S EENTRO = -0.05556966
eigenvalues EBANDS = -1942.53806253
atomic energy EATOM = 19468.19153671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -624.27300687 eV
energy without entropy = -624.21743720 energy(sigma->0) = -624.25448364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) :-0.9245208E-04 (-0.3299209E-04)
number of electron 378.9999889 magnetization
augmentation part 18.5900119 magnetization
Broyden mixing:
rms(total) = 0.30238E-02 rms(broyden)= 0.30224E-02
rms(prec ) = 0.42797E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4142
2.7626 2.4434 1.5396 1.0210 1.0210 1.0699 1.0259 1.0259 0.8188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 477.37766585
Ewald energy TEWEN = -11941.83968949
-Hartree energ DENC = -8066.77075278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1023.39159744
PAW double counting = 50596.07272731 -50238.40064300
entropy T*S EENTRO = -0.05556959
eigenvalues EBANDS = -1942.23997178
atomic energy EATOM = 19468.19153671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -624.27309932 eV
energy without entropy = -624.21752973 energy(sigma->0) = -624.25457612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4200
total energy-change (2. order) :-0.2491685E-04 (-0.7937438E-05)
number of electron 378.9999889 magnetization
augmentation part 18.5897003 magnetization
Broyden mixing:
rms(total) = 0.13470E-02 rms(broyden)= 0.13464E-02
rms(prec ) = 0.20475E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4652
2.9900 2.4625 2.1848 1.0104 1.0104 1.1297 1.0413 1.0413 0.9383 0.8437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 477.37766585
Ewald energy TEWEN = -11941.83968949
-Hartree energ DENC = -8066.99760399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1023.40250271
PAW double counting = 50595.42775691 -50237.75558358
entropy T*S EENTRO = -0.05556932
eigenvalues EBANDS = -1942.02414004
atomic energy EATOM = 19468.19153671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -624.27312423 eV
energy without entropy = -624.21755492 energy(sigma->0) = -624.25460113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2984
total energy-change (2. order) :-0.5862643E-05 (-0.1690410E-05)
number of electron 378.9999889 magnetization
augmentation part 18.5897003 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 477.37766585
Ewald energy TEWEN = -11941.83968949
-Hartree energ DENC = -8067.08484406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1023.40554734
PAW double counting = 50597.96425688 -50240.29200186
entropy T*S EENTRO = -0.05556890
eigenvalues EBANDS = -1941.94003258
atomic energy EATOM = 19468.19153671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -624.27313010 eV
energy without entropy = -624.21756120 energy(sigma->0) = -624.25460713
--------------------------------------------------------------------------------------------------------
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 -86.8911 2 -84.9595 3 -87.6264 4 -85.9249 5 -86.4566
6 -86.3217 7 -86.3799 8 -86.3371 9 -86.5604 10 -86.9488
11 -87.1352 12 -86.1862 13 -86.5439 14 -85.7597 15 -86.4729
16 -86.2900 17 -86.3249 18 -86.7806 19 -85.9643 20 -86.7943
21 -85.8455 22 -87.0547 23 -86.6687 24 -86.0171 25 -86.1870
26 -73.1337 27 -74.5441 28 -72.6979 29 -72.4372 30 -72.7992
31 -72.7586 32 -72.7132 33 -73.0287 34 -72.9865 35 -72.6093
36 -72.2745 37 -72.6630 38 -73.0163 39 -72.4680 40 -72.6838
41 -73.1838 42 -72.1836 43 -72.4630 44 -72.5968 45 -72.5975
46 -71.4314 47 -73.1987 48 -73.2736 49 -72.1659 50 -72.6075
51 -72.8729 52 -72.8860 53 -72.7741 54 -72.5199 55 -72.9830
56 -72.8835 57 -65.9725 58 -64.7682 59 -65.1841 60 -64.8290
61 -64.5085 62 -65.1028 63 -64.6108 64 -64.7885 65 -50.0666
66 -50.0585 67 -50.2666 68 -49.9885 69 -50.6018 70 -49.8767
71 -49.7706 72 -31.1448 73 -36.6486 74 -35.6192 75 -36.2039
76 -35.8647 77 -35.3576 78 -35.9370 79 -35.6205 80 -34.5561
81 -34.4112 82 -33.7880 83 -34.4683 84 -33.9870 85 -34.3851
86 -33.8311 87 -34.4159 88 -34.2898 89 -34.0704 90 -34.2919
91 -34.1536 92 -34.1762 93 -33.8521 94 -34.9516
E-fermi : 4.1009 XC(G=0): -9.0809 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.3822 2.00000
2 -18.2883 2.00000
3 -18.0910 2.00000
4 -18.0311 2.00000
5 -17.7226 2.00000
6 -17.6235 2.00000
7 -17.5065 2.00000
8 -17.4861 2.00000
9 -17.3493 2.00000
10 -17.2553 2.00000
11 -17.2049 2.00000
12 -17.1067 2.00000
13 -17.0711 2.00000
14 -16.9774 2.00000
15 -16.9054 2.00000
16 -16.7854 2.00000
17 -16.7607 2.00000
18 -16.6943 2.00000
19 -16.6598 2.00000
20 -16.6568 2.00000
21 -16.5586 2.00000
22 -16.5157 2.00000
23 -16.4621 2.00000
24 -16.4098 2.00000
25 -16.3834 2.00000
26 -16.3138 2.00000
27 -16.2233 2.00000
28 -16.1592 2.00000
29 -16.0901 2.00000
30 -15.8519 2.00000
31 -15.1284 2.00000
32 -13.9798 2.00000
33 -13.8333 2.00000
34 -13.6000 2.00000
35 -13.0934 2.00000
36 -13.0082 2.00000
37 -12.9494 2.00000
38 -12.6573 2.00000
39 -12.2805 2.00000
40 -10.0381 2.00000
41 -9.9258 2.00000
42 -9.4625 2.00000
43 -9.2456 2.00000
44 -9.1186 2.00000
45 -8.4174 2.00000
46 -8.2633 2.00000
47 -7.7131 2.00000
48 -7.5262 2.00000
49 -7.1912 2.00000
50 -6.9644 2.00000
51 -6.8408 2.00000
52 -6.6953 2.00000
53 -6.5806 2.00000
54 -6.4957 2.00000
55 -6.3592 2.00000
56 -6.2040 2.00000
57 -6.0958 2.00000
58 -5.9133 2.00000
59 -5.7638 2.00000
60 -5.5678 2.00000
61 -5.4354 2.00000
62 -5.3242 2.00000
63 -5.2216 2.00000
64 -4.9826 2.00000
65 -4.9223 2.00000
66 -4.8400 2.00000
67 -4.7750 2.00000
68 -4.6541 2.00000
69 -4.6288 2.00000
70 -4.5422 2.00000
71 -4.4549 2.00000
72 -4.3939 2.00000
73 -4.3653 2.00000
74 -4.2097 2.00000
75 -4.1163 2.00000
76 -4.0846 2.00000
77 -4.0143 2.00000
78 -3.9765 2.00000
79 -3.8907 2.00000
80 -3.8438 2.00000
81 -3.7595 2.00000
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83 -3.6858 2.00000
84 -3.6200 2.00000
85 -3.5894 2.00000
86 -3.5441 2.00000
87 -3.5156 2.00000
88 -3.4275 2.00000
89 -3.3944 2.00000
90 -3.2961 2.00000
91 -3.2384 2.00000
92 -3.2155 2.00000
93 -3.0722 2.00000
94 -3.0531 2.00000
95 -3.0054 2.00000
96 -2.9473 2.00000
97 -2.8967 2.00000
98 -2.8269 2.00000
99 -2.6726 2.00000
100 -2.6473 2.00000
101 -2.5961 2.00000
102 -2.5629 2.00000
103 -2.5118 2.00000
104 -2.3903 2.00000
105 -2.3408 2.00000
106 -2.2994 2.00000
107 -2.2558 2.00000
108 -2.2262 2.00000
109 -2.1504 2.00000
110 -2.0763 2.00000
111 -2.0396 2.00000
112 -1.9920 2.00000
113 -1.8529 2.00000
114 -1.7810 2.00000
115 -1.7379 2.00000
116 -1.7050 2.00000
117 -1.6499 2.00000
118 -1.5907 2.00000
119 -1.5445 2.00000
120 -1.5294 2.00000
121 -1.5252 2.00000
122 -1.4501 2.00000
123 -1.3987 2.00000
124 -1.3782 2.00000
125 -1.3160 2.00000
126 -1.2911 2.00000
127 -1.2436 2.00000
128 -1.1999 2.00000
129 -1.1593 2.00000
130 -1.0807 2.00000
131 -1.0046 2.00000
132 -0.9758 2.00000
133 -0.9324 2.00000
134 -0.8826 2.00000
135 -0.8458 2.00000
136 -0.7983 2.00000
137 -0.7633 2.00000
138 -0.7299 2.00000
139 -0.6815 2.00000
140 -0.6252 2.00000
141 -0.5789 2.00000
142 -0.5195 2.00000
143 -0.5049 2.00000
144 -0.4775 2.00000
145 -0.4375 2.00000
146 -0.3607 2.00000
147 -0.3549 2.00000
148 -0.3158 2.00000
149 -0.2732 2.00000
150 -0.2503 2.00000
151 -0.2107 2.00000
152 -0.1824 2.00000
153 -0.0992 2.00000
154 -0.0540 2.00000
155 0.0016 2.00000
156 0.0308 2.00000
157 0.0674 2.00000
158 0.0856 2.00000
159 0.1244 2.00000
160 0.1872 2.00000
161 0.2175 2.00000
162 0.2681 2.00000
163 0.3358 2.00000
164 0.3882 2.00000
165 0.4179 2.00000
166 0.5079 2.00000
167 0.5237 2.00000
168 0.5553 2.00000
169 0.5965 2.00000
170 0.6931 2.00000
171 0.7521 2.00000
172 0.7828 2.00000
173 0.8723 2.00000
174 0.9197 2.00000
175 1.0396 2.00000
176 1.1053 2.00000
177 1.2797 2.00000
178 1.2980 2.00000
179 1.3500 2.00000
180 1.5123 2.00000
181 1.5927 2.00000
182 1.6924 2.00000
183 1.8974 2.00000
184 2.0852 2.00000
185 2.1614 2.00000
186 2.4615 2.00000
187 2.5800 2.00000
188 3.0739 2.00000
189 3.4744 2.00009
190 4.0985 1.02044
191 4.7354 -0.00007
192 5.2747 -0.00000
193 6.1268 -0.00000
194 6.3102 -0.00000
195 6.4237 -0.00000
196 6.7033 -0.00000
197 7.0193 -0.00000
198 7.1427 -0.00000
199 7.3213 -0.00000
200 7.4683 -0.00000
201 7.5669 -0.00000
202 7.8888 -0.00000
203 7.9211 -0.00000
204 8.0352 -0.00000
205 8.1490 -0.00000
206 8.1836 -0.00000
207 8.2925 -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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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 -4227.88001 -4109.89745 -3604.16616 420.49180 -338.48311 358.82216
Hartree 2631.94315 2592.37950 2842.78935 67.24708 -203.87178 134.14105
E(xc) -1640.04444 -1639.68344 -1640.77945 0.48908 -0.49986 0.60623
Local -3669.27433 -3708.74152 -4448.60340 -456.63417 524.08952 -462.47561
n-local -106.77153 -99.31485 -81.82658 13.22285 -3.58367 2.87289
augment 90.61825 88.24720 85.01062 -2.87748 -0.21349 -1.53005
Kinetic 6442.72750 6391.55582 6391.55628 -53.58276 22.17888 -39.76539
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.3037440 -8.0770823 21.3583315 -11.6436113 -0.3835112 -7.3287119
in kB -1.9916902 -12.3391137 32.6284754 -17.7875919 -0.5858785 -11.1958509
external PRESSURE = 6.0992238 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
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length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.444E+02 -.377E+02 0.820E+02 -.410E+02 0.395E+02 -.860E+02 -.234E+01 -.296E+01 0.380E+01 -.290E-02 0.684E-04 0.171E-02
-.298E+02 -.408E+02 -.820E+01 0.310E+02 0.396E+02 0.603E+01 -.128E+01 0.128E+01 0.216E+01 -.137E-02 0.984E-03 0.295E-02
-.287E+02 0.574E+02 0.237E+02 0.280E+02 -.548E+02 -.225E+02 0.731E+00 -.251E+01 -.110E+01 0.223E-02 -.242E-02 -.196E-02
0.912E+01 -.962E+01 0.575E+01 -.564E+01 0.116E+02 -.525E+01 -.224E+01 -.307E+01 -.471E+00 0.732E-03 0.112E-02 0.361E-02
0.489E+02 -.194E+02 0.232E+02 -.553E+02 0.211E+02 -.257E+02 0.634E+01 -.166E+01 0.259E+01 0.364E-03 -.382E-03 -.666E-03
-.272E+02 -.387E+02 -.617E+00 0.300E+02 0.448E+02 0.154E+00 -.279E+01 -.618E+01 0.457E+00 0.528E-03 0.621E-04 -.777E-03
0.166E+02 0.635E+02 0.294E+02 -.167E+02 -.696E+02 -.330E+02 0.875E-01 0.607E+01 0.359E+01 -.203E-03 -.212E-03 0.102E-02
-.613E+02 0.271E+02 0.266E+02 0.667E+02 -.294E+02 -.303E+02 -.539E+01 0.233E+01 0.368E+01 0.352E-03 -.717E-03 0.648E-03
0.265E+02 0.161E+02 -.416E+02 -.303E+02 -.181E+02 0.473E+02 0.372E+01 0.228E+01 -.562E+01 -.675E-03 0.419E-03 0.669E-03
-.889E+01 -.586E+02 0.388E+02 0.875E+01 0.631E+02 -.440E+02 0.176E+00 -.455E+01 0.520E+01 -.151E-03 0.426E-03 -.726E-03
0.375E+02 -.357E+02 0.829E+01 -.420E+02 0.411E+02 -.791E+01 0.449E+01 -.545E+01 -.407E+00 0.632E-03 0.842E-03 0.539E-03
-.821E+01 0.163E+02 0.396E+02 0.912E+01 -.180E+02 -.446E+02 -.919E+00 0.169E+01 0.499E+01 -.429E-03 0.126E-03 -.223E-03
0.666E+01 -.433E+02 -.228E+02 -.641E+01 0.466E+02 0.266E+02 -.230E+00 -.339E+01 -.381E+01 0.680E-03 0.365E-03 0.484E-03
0.730E+01 -.206E+02 0.245E+02 -.870E+01 0.237E+02 -.286E+02 0.172E+01 -.284E+01 0.444E+01 0.833E-03 -.190E-03 -.981E-03
0.321E+02 -.131E+02 0.172E+02 -.364E+02 0.159E+02 -.191E+02 0.428E+01 -.281E+01 0.191E+01 0.180E-03 0.253E-03 0.167E-03
0.556E+01 -.223E+02 0.230E+01 -.315E+01 0.272E+02 -.170E+01 -.245E+01 -.518E+01 -.111E+01 -.109E-02 -.652E-03 0.376E-03
-.151E+02 -.906E+01 -.376E+02 0.171E+02 0.993E+01 0.427E+02 -.191E+01 -.861E+00 -.501E+01 -.207E-03 0.194E-03 0.512E-03
-.371E+02 0.299E+02 -.830E+01 0.415E+02 -.329E+02 0.993E+01 -.425E+01 0.297E+01 -.177E+01 0.724E-03 -.306E-03 -.245E-03
-.288E+02 -.223E+02 -.104E+02 0.331E+02 0.254E+02 0.119E+02 -.431E+01 -.307E+01 -.146E+01 -.195E-03 0.285E-03 -.764E-03
-.341E+02 0.159E+02 0.774E+01 0.392E+02 -.176E+02 -.768E+01 -.505E+01 0.161E+01 -.757E-01 0.709E-03 0.287E-03 0.360E-03
0.359E+02 -.290E+01 -.293E+02 -.402E+02 0.222E+01 0.325E+02 0.464E+01 0.122E+01 -.264E+01 0.743E-03 0.689E-04 -.106E-02
0.106E+02 0.307E+02 -.186E+02 -.124E+02 -.351E+02 0.215E+02 0.182E+01 0.438E+01 -.290E+01 0.442E-03 -.101E-03 -.392E-03
0.490E+02 -.136E+02 0.378E+02 -.552E+02 0.148E+02 -.416E+02 0.508E+01 -.693E+00 0.279E+01 0.211E-03 -.141E-03 0.444E-03
0.333E+01 -.451E+02 0.160E+02 -.571E+01 0.499E+02 -.177E+02 0.239E+01 -.474E+01 0.172E+01 -.513E-03 0.362E-03 0.806E-03
0.213E+02 0.344E+02 0.294E+02 -.242E+02 -.375E+02 -.327E+02 0.285E+01 0.302E+01 0.333E+01 0.301E-03 -.291E-03 -.766E-03
0.196E+02 -.473E+02 -.524E+02 -.202E+02 0.500E+02 0.552E+02 0.728E+00 -.402E+01 -.396E+01 -.886E-03 -.592E-03 0.914E-03
-----------------------------------------------------------------------------------------------
0.595E+02 -.108E+03 -.825E+02 0.153E-12 0.497E-13 -.142E-13 -.595E+02 0.108E+03 0.825E+02 -.441E-02 0.107E-01 0.111E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.18148 6.55890 8.50490 0.397720 0.213103 -0.176418
8.00306 5.41407 8.32606 -0.068708 0.086690 0.004281
3.73537 4.67712 0.22942 -2.945716 -0.604577 -1.684956
2.13552 8.24705 2.71236 -0.324958 -0.129095 -0.038389
6.94085 8.42362 0.24863 0.203005 0.058866 0.099228
6.27425 5.47233 6.80196 -0.159198 -0.554298 -0.498430
2.19989 1.14962 5.09005 -0.468303 0.235064 -0.205395
5.25473 4.52683 2.59560 5.637571 -0.925258 15.967824
5.48027 1.11594 9.41776 0.062702 -0.028935 -0.074879
0.15942 4.96810 5.49271 -1.403277 0.302951 0.141103
4.42886 0.06247 6.90633 0.099021 0.118074 0.027180
2.20105 2.49009 9.85513 -0.589729 1.287266 0.651976
10.09850 1.12801 8.94414 0.038378 0.064340 0.044876
8.58933 8.93534 4.21949 -0.036938 -0.228632 -0.122052
6.12362 1.64858 2.10831 -0.112282 0.151588 0.355594
9.94369 7.11417 0.74736 0.408035 -0.445281 0.353566
8.81990 3.45179 7.34355 -0.163231 -0.163040 -0.008900
6.11209 2.58359 6.96362 -0.043479 0.397502 -0.181991
1.54386 2.08495 2.46174 -0.265237 0.055493 -0.182715
5.86955 8.16900 5.41106 0.405169 0.070385 0.245632
0.25619 9.49591 6.52595 -0.038542 -0.015794 -0.033396
5.05020 8.90964 2.57299 -0.021665 0.319569 -0.323560
0.25069 6.94158 7.83772 -0.033821 0.114007 0.353268
8.29792 5.98678 3.27707 -0.956706 -0.607051 -0.564193
9.36329 1.35375 1.86060 -0.547366 -0.219696 -0.246613
6.24520 7.45873 9.28053 -0.114924 -0.056611 -0.002323
5.03613 4.65285 1.20953 -2.094260 0.774312 -12.729524
2.01801 0.82342 3.47586 0.299152 0.343480 -0.033105
2.41212 1.69876 1.11036 0.212178 -0.439004 0.091062
3.58418 3.30430 9.44377 0.917846 0.051444 -0.168490
5.50312 4.03208 6.45840 0.839886 -0.293405 0.897233
6.03278 8.09290 1.57259 -0.068723 -0.033921 0.008832
6.24662 6.58923 5.59244 -0.064419 0.237447 0.110815
4.25330 0.42908 8.50670 -0.028686 -0.017490 -0.005631
5.18216 1.66050 0.75579 -0.035803 0.069847 -0.138661
8.15626 7.60304 3.39787 0.094308 0.423527 0.172947
6.03269 2.43138 8.58414 -0.020336 -0.088338 0.157863
5.34215 1.31175 6.30774 -0.055626 -0.128018 0.034048
0.51455 6.67222 9.45388 -0.009310 0.073852 -0.323356
1.55519 1.44703 8.77794 0.081845 -0.217274 -0.116915
1.28127 4.81539 4.34571 2.832223 -2.157684 0.869825
8.77892 6.86275 7.70093 -0.029004 -0.046474 -0.015551
1.03912 7.92389 1.49821 0.038130 0.132335 0.062896
7.68428 2.50389 6.55747 0.185201 -0.021629 0.053212
9.34755 2.54998 8.61948 -0.066230 0.043860 -0.077160
6.82587 5.29769 3.06480 -1.159417 -0.621074 -0.813341
4.93902 8.21401 4.05740 0.193314 0.675770 0.239353
5.04152 8.66692 6.79235 -0.048993 -0.004520 -0.030343
9.81317 8.58610 5.27538 0.016054 0.044931 0.067223
3.52591 8.85048 1.96182 0.245598 -0.007388 -0.008839
5.78951 0.19760 2.79836 0.017694 -0.197391 0.010328
0.79566 5.79632 6.77044 0.153231 -0.102882 -0.005222
9.97904 3.50481 6.15558 0.130623 0.044838 0.035266
8.98555 5.49660 4.70443 0.453238 -0.064646 0.319324
2.77413 2.69654 5.16161 -1.293363 2.553448 -0.321895
9.81247 0.73354 0.36538 0.010451 -0.027673 -0.019932
3.84054 6.11708 9.43883 -0.498669 -0.405993 0.649723
8.63844 8.20526 0.47152 -0.119904 0.097715 -0.079295
3.20428 10.10692 5.75192 0.024854 0.136888 0.002277
1.21209 8.32885 7.38121 0.026095 -0.022752 -0.020733
5.61163 2.82690 3.21495 -0.992616 1.845772 -0.957257
7.77176 2.02591 1.63065 0.043567 -0.102142 -0.054404
0.76974 0.87172 5.93675 0.030092 -0.015455 0.008917
3.79156 4.91020 4.90822 -2.550732 0.875569 1.197681
6.81788 10.05088 9.55211 -0.034853 -0.011121 0.006610
9.31066 0.14896 3.23905 0.112070 0.132652 0.018304
1.18173 3.97132 0.12166 1.251379 -0.844280 -0.854111
9.30706 10.01951 7.87844 0.011128 -0.005029 -0.011246
4.03230 5.55737 3.63042 1.072102 -1.143059 -0.263325
7.18835 9.40793 5.28773 -0.044056 0.024242 -0.003353
9.35469 5.65561 1.77473 0.123186 0.153397 0.033117
2.50448 4.12015 4.79977 1.235055 -1.098600 0.036845
2.92401 6.34322 9.03692 -0.092013 -0.002020 0.058418
9.05685 9.14667 0.39294 -0.015826 -0.019800 -0.006486
3.18913 9.22305 5.23699 -0.040585 0.020583 -0.067726
1.99536 7.96869 6.82696 -0.014181 0.037811 -0.009119
5.06474 2.49636 4.01146 -0.127217 0.226860 0.001589
7.73876 2.69944 0.85356 0.034917 0.006347 0.023365
0.10278 1.64274 6.00056 0.001389 -0.007166 -0.024828
7.00022 9.70716 8.52466 -0.005795 0.010430 -0.001331
9.35256 0.89401 4.06616 0.019936 0.001622 0.001454
0.86087 4.53383 9.39709 0.315579 0.256060 0.259070
8.44334 0.41321 7.49632 -0.001931 0.005127 -0.011310
4.49129 6.52613 3.82321 -0.045937 -0.324656 -0.510857
7.56584 9.57934 6.29807 -0.006213 0.003802 0.006790
0.04671 5.06074 2.12649 0.157104 0.043113 -0.139927
7.68062 0.50116 9.83628 0.000795 -0.010952 0.002917
0.19972 9.96258 3.23808 -0.022491 -0.059513 -0.014995
0.27229 3.72886 0.68237 0.318330 0.535294 0.556301
8.95753 9.15970 8.45515 0.000991 0.006716 0.008385
3.11242 5.68815 3.09806 -1.055126 0.534512 -0.955223
6.70947 0.16982 4.94764 0.004191 0.022998 0.003497
8.76847 5.02434 1.08572 -0.003584 -0.026064 0.050718
3.62895 5.68921 5.64615 0.184645 -1.375818 -1.163030
-----------------------------------------------------------------------------------
total drift: -0.018910 -0.019717 -0.013762
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -624.2731300968 eV
energy without entropy= -624.2175611970 energy(sigma->0) = -624.25460713
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 4040
total energy-change (2. order) : 0.1677603E+02 (-0.2115632E+03)
number of electron 378.9999924 magnetization
augmentation part 18.4379964 magnetization
free energy = -0.607497094020E+03 energy without entropy= -0.607441347653E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 4504
total energy-change (2. order) :-0.1573171E+02 (-0.1755500E+02)
number of electron 378.9999926 magnetization
augmentation part 19.0122305 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7278
0.7278
free energy = -0.623228802357E+03 energy without entropy= -0.623173107582E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 4744
total energy-change (2. order) : 0.2430667E+01 (-0.8520288E+00)
number of electron 378.9999926 magnetization
augmentation part 18.7921622 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0341
1.0341 1.0341
free energy = -0.620798135697E+03 energy without entropy= -0.620742552630E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 4432
total energy-change (2. order) : 0.4879135E+00 (-0.7162728E+00)
number of electron 378.9999927 magnetization
augmentation part 18.5920089 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0606
0.8608 1.1605 1.1605
free energy = -0.620310222191E+03 energy without entropy= -0.620254684440E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 4680
total energy-change (2. order) : 0.6387620E-01 (-0.1136594E+00)
number of electron 378.9999927 magnetization
augmentation part 18.6645764 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1912
1.6735 1.2164 0.9375 0.9375
free energy = -0.620246345995E+03 energy without entropy= -0.620190832439E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.7439263E-01 (-0.2645767E-01)
number of electron 378.9999927 magnetization
augmentation part 18.6277894 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2131
2.1671 0.9478 0.9478 1.2243 0.7786
free energy = -0.620171953367E+03 energy without entropy= -0.620116477140E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 4528
total energy-change (2. order) : 0.4471941E-02 (-0.1586242E-01)
number of electron 378.9999927 magnetization
augmentation part 18.6085324 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2041
1.8789 1.8789 0.9113 0.9113 0.8220 0.8220
free energy = -0.620167481426E+03 energy without entropy= -0.620112006075E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) : 0.5972500E-03 (-0.2857470E-02)
number of electron 378.9999927 magnetization
augmentation part 18.6247920 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2676
2.4352 1.5944 1.1049 1.1049 0.8742 0.8798 0.8798
free energy = -0.620166884176E+03 energy without entropy= -0.620111410105E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 4616
total energy-change (2. order) : 0.1163457E-02 (-0.5121936E-03)
number of electron 378.9999927 magnetization
augmentation part 18.6187082 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3725
2.8737 2.3305 0.8843 0.8843 1.0134 1.0134 1.0647 0.9161
free energy = -0.620165720718E+03 energy without entropy= -0.620110250889E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 4648
total energy-change (2. order) : 0.1009859E-03 (-0.2031461E-03)
number of electron 378.9999927 magnetization
augmentation part 18.6186603 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3524
3.0048 2.2260 1.3078 0.8777 0.8777 1.0568 1.0568 0.8819 0.8819
free energy = -0.620165619733E+03 energy without entropy= -0.620110150378E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) :-0.6087583E-04 (-0.9379493E-04)
number of electron 378.9999927 magnetization
augmentation part 18.6188883 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2673
2.9960 2.2528 1.4374 0.8748 0.8748 0.9983 0.9983 0.9067 0.9067 0.4271
free energy = -0.620165680608E+03 energy without entropy= -0.620110211338E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
eigenvalue-minimisations : 4336
total energy-change (2. order) : 0.6679595E-05 (-0.5244519E-05)
number of electron 378.9999927 magnetization
augmentation part 18.6188883 magnetization
free energy = -0.620165673929E+03 energy without entropy= -0.620110204891E+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 -86.4814 2 -84.8113 3 -84.6905 4 -86.1180 5 -86.3849
6 -86.5094 7 -86.7561 8 -87.3441 9 -86.3309 10 -87.1249
11 -87.0987 12 -85.5140 13 -86.2847 14 -85.9804 15 -87.2995
16 -86.6714 17 -86.1747 18 -87.0214 19 -85.8270 20 -86.9449
21 -85.8465 22 -87.1180 23 -86.5484 24 -87.5986 25 -86.1879
26 -72.8627 27 -69.5930 28 -72.8515 29 -72.1244 30 -71.4732
31 -73.6446 32 -72.7032 33 -73.5592 34 -72.7544 35 -72.3595
36 -72.9109 37 -72.3878 38 -73.1968 39 -72.5415 40 -72.0096
41 -72.5103 42 -72.1076 43 -72.7746 44 -72.7613 45 -72.4072
46 -74.2708 47 -73.2111 48 -73.2660 49 -72.2864 50 -72.5974
51 -73.3622 52 -72.6313 53 -72.6704 54 -73.4784 55 -73.2714
56 -72.8286 57 -64.3774 58 -64.8213 59 -65.2311 60 -64.6889
61 -66.2128 62 -65.4190 63 -64.7442 64 -65.2332 65 -49.9789
66 -50.2013 67 -49.6687 68 -49.9065 69 -51.3692 70 -50.0584
71 -50.4837 72 -30.2204 73 -35.0869 74 -35.6717 75 -36.1769
76 -35.7458 77 -36.7021 78 -36.1215 79 -35.6925 80 -34.4777
81 -34.5756 82 -33.5351 83 -34.3983 84 -34.5178 85 -34.5225
86 -34.3903 87 -34.3486 88 -34.4606 89 -33.4686 90 -34.2264
91 -33.8161 92 -34.4428 93 -34.3918 94 -37.4518
E-fermi : 4.2888 XC(G=0): -9.0727 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.7225 2.00000
2 -18.5204 2.00000
3 -18.2375 2.00000
4 -18.0798 2.00000
5 -17.9046 2.00000
6 -17.8501 2.00000
7 -17.8202 2.00000
8 -17.4461 2.00000
9 -17.3255 2.00000
10 -17.3123 2.00000
11 -17.2460 2.00000
12 -17.2079 2.00000
13 -17.1496 2.00000
14 -17.0703 2.00000
15 -17.0348 2.00000
16 -16.9250 2.00000
17 -16.8705 2.00000
18 -16.7526 2.00000
19 -16.6307 2.00000
20 -16.5667 2.00000
21 -16.5346 2.00000
22 -16.4641 2.00000
23 -16.4474 2.00000
24 -16.3561 2.00000
25 -16.3339 2.00000
26 -16.2228 2.00000
27 -16.1822 2.00000
28 -15.9348 2.00000
29 -15.8398 2.00000
30 -15.8048 2.00000
31 -14.6525 2.00000
32 -14.3469 2.00000
33 -14.0735 2.00000
34 -13.6248 2.00000
35 -13.2732 2.00000
36 -12.9775 2.00000
37 -12.9164 2.00000
38 -12.7110 2.00000
39 -12.1095 2.00000
40 -10.1291 2.00000
41 -9.9682 2.00000
42 -9.8064 2.00000
43 -9.5556 2.00000
44 -9.2142 2.00000
45 -9.0864 2.00000
46 -8.3373 2.00000
47 -7.9238 2.00000
48 -7.6949 2.00000
49 -7.3639 2.00000
50 -7.1299 2.00000
51 -6.8579 2.00000
52 -6.7861 2.00000
53 -6.6766 2.00000
54 -6.6086 2.00000
55 -6.4202 2.00000
56 -6.3450 2.00000
57 -6.1659 2.00000
58 -5.9036 2.00000
59 -5.8049 2.00000
60 -5.6798 2.00000
61 -5.6003 2.00000
62 -5.5023 2.00000
63 -5.3204 2.00000
64 -5.1157 2.00000
65 -4.9757 2.00000
66 -4.9337 2.00000
67 -4.8481 2.00000
68 -4.8004 2.00000
69 -4.6416 2.00000
70 -4.5870 2.00000
71 -4.5449 2.00000
72 -4.4250 2.00000
73 -4.3680 2.00000
74 -4.3177 2.00000
75 -4.1790 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
18.766 26.184 0.013 0.007 0.005 0.025 0.013 0.009
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0.009 0.013 -0.002 0.006 7.871 -0.003 0.011 14.683
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 -4002.56070 -3828.67192 -4042.02098 455.72822 -355.49888 211.47631
Hartree 2732.37296 2693.19723 2702.29845 77.15681 -229.88883 75.25038
E(xc) -1642.44804 -1641.54230 -1641.97154 0.51538 -0.56907 0.19957
Local -3990.26960 -4062.00885 -3897.24678 -497.70465 572.22463 -268.75759
n-local -88.36279 -89.76333 -103.39188 14.23468 -2.44129 1.42863
augment 88.95134 87.08702 86.17010 -3.05896 -0.29901 -0.36030
Kinetic 6445.70434 6391.89722 6421.65951 -58.40985 20.24398 -10.88805
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 20.7651926 27.5727407 2.8745413 -11.5383764 3.7715329 8.3489598
in kB 31.7223550 42.1220399 4.3913495 -17.6268277 5.7616565 12.7544527
external PRESSURE = 26.0785815 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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0.615E+02 -.908E+02 0.705E+01 -.537E+02 0.958E+02 0.434E+01 -.941E+01 -.215E+01 -.143E+02 -.246E-02 0.544E-02 0.331E-02
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0.469E+02 0.462E+02 0.285E+01 -.491E+02 -.420E+02 0.136E+01 0.195E+01 -.380E+01 -.452E+01 0.306E-03 -.255E-02 -.107E-01
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0.143E+02 -.310E+02 0.242E+02 -.191E+02 0.283E+02 -.279E+02 0.457E+01 0.241E+01 0.376E+01 -.343E-02 -.190E-03 0.429E-02
0.279E+02 -.853E+02 -.579E+02 -.266E+02 0.861E+02 0.588E+02 -.331E+01 0.149E+01 0.400E+00 -.324E-02 0.474E-03 0.744E-02
0.442E+01 0.221E+02 -.428E+01 -.185E+01 -.228E+02 0.348E+01 -.263E+01 0.672E+00 0.754E+00 -.195E-02 -.182E-03 -.610E-02
0.457E+02 -.329E+02 0.111E+03 -.462E+02 0.349E+02 -.117E+03 -.232E+01 -.939E+00 0.635E+01 -.170E-02 0.256E-02 -.238E-02
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0.488E+02 -.227E+02 0.247E+02 -.551E+02 0.250E+02 -.278E+02 0.611E+01 -.163E+01 0.263E+01 0.194E-02 -.539E-03 0.141E-02
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0.229E+02 0.210E+02 -.378E+02 -.255E+02 -.234E+02 0.417E+02 0.292E+01 0.245E+01 -.493E+01 0.324E-03 -.181E-02 0.101E-02
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0.108E+02 -.226E+02 0.220E+02 -.124E+02 0.256E+02 -.261E+02 0.192E+01 -.312E+01 0.406E+01 -.736E-03 -.646E-03 0.183E-02
0.320E+02 -.128E+02 0.171E+02 -.362E+02 0.156E+02 -.190E+02 0.426E+01 -.281E+01 0.189E+01 0.159E-03 -.495E-03 -.223E-02
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0.345E+02 -.558E+01 -.297E+02 -.367E+02 0.541E+01 0.317E+02 0.384E+01 0.661E+00 -.232E+01 -.159E-03 0.994E-04 0.179E-02
0.105E+02 0.307E+02 -.188E+02 -.123E+02 -.351E+02 0.217E+02 0.182E+01 0.436E+01 -.291E+01 -.224E-03 0.319E-03 -.944E-03
0.408E+02 -.142E+02 0.370E+02 -.425E+02 0.144E+02 -.388E+02 0.385E+01 -.812E+00 0.185E+01 -.300E-03 0.329E-03 0.127E-02
0.331E+01 -.456E+02 0.167E+02 -.572E+01 0.503E+02 -.183E+02 0.238E+01 -.474E+01 0.171E+01 0.818E-03 0.866E-03 -.181E-02
0.217E+02 0.343E+02 0.280E+02 -.243E+02 -.372E+02 -.313E+02 0.281E+01 0.301E+01 0.328E+01 -.164E-04 -.286E-03 0.213E-02
0.131E+02 -.608E+02 -.614E+02 -.138E+02 0.724E+02 0.725E+02 0.212E+00 -.725E+01 -.691E+01 -.330E-03 0.217E-02 -.186E-02
-----------------------------------------------------------------------------------------------
0.114E+03 -.108E+03 -.590E+02 0.782E-13 -.853E-13 0.199E-12 -.114E+03 0.108E+03 0.590E+02 0.122E-01 -.641E-02 -.252E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.20066 6.56918 8.49639 -2.147435 -1.483705 1.450065
7.99975 5.41825 8.32627 -0.057134 -0.057206 -0.120701
3.59326 4.64795 0.14813 -7.662032 0.226038 -2.623645
2.11985 8.24083 2.71051 0.510362 0.089266 -0.034029
6.95065 8.42646 0.25342 -0.544517 -0.257649 -0.425215
6.26657 5.44559 6.77792 0.747596 1.266438 1.392287
2.17729 1.16096 5.08014 0.448170 1.020869 0.167317
5.52670 4.48219 3.36593 -3.980665 1.597190 -2.096585
5.48329 1.11454 9.41415 -0.385862 0.307280 0.111334
0.09172 4.98272 5.49952 4.431623 -1.348315 0.446941
4.43363 0.06816 6.90764 -0.321596 -0.264542 0.441214
2.17260 2.55219 9.88658 2.244687 -2.275933 -1.737687
10.10035 1.13112 8.94630 0.631473 0.218286 -0.198648
8.58755 8.92431 4.21360 0.471899 1.183332 0.745042
6.11821 1.65589 2.12547 -0.179948 0.061094 -1.986988
9.96337 7.09269 0.76442 -0.045561 0.768187 -0.867118
8.81203 3.44392 7.34312 0.449780 0.336663 0.323708
6.10999 2.60276 6.95484 0.696095 -2.232533 1.713881
1.53106 2.08763 2.45293 -0.262407 0.167341 -0.646715
5.88910 8.17240 5.42291 -0.524733 0.792245 0.089072
0.25433 9.49515 6.52434 0.152951 -0.126396 0.426991
5.04916 8.92505 2.55738 -0.266268 -0.731458 0.011169
0.24906 6.94709 7.85476 0.187705 -0.113183 -0.759148
8.25177 5.95750 3.24985 1.712203 1.737077 0.585743
9.33688 1.34315 1.84870 0.479383 -0.293264 -0.206504
6.23966 7.45600 9.28042 0.676782 0.616087 0.383262
4.93510 4.69020 0.59542 10.988491 -0.435037 7.660953
2.03244 0.83999 3.47426 0.346884 0.242130 0.133856
2.42235 1.67758 1.11476 -0.276033 0.060024 0.094665
3.62846 3.30678 9.43565 -2.703342 -3.585376 -2.064722
5.54364 4.01792 6.50168 -0.756108 0.205298 -0.865854
6.02946 8.09127 1.57301 0.170391 0.110311 0.125685
6.24351 6.60068 5.59778 0.133711 -0.564698 -0.518473
4.25192 0.42823 8.50643 0.127206 -0.113784 -0.192143
5.18043 1.66387 0.74910 0.440095 -0.186238 1.131106
8.16081 7.62347 3.40621 -0.511800 -2.596059 -0.711317
6.03171 2.42711 8.59176 0.273245 0.075922 -0.898878
5.33947 1.30557 6.30938 0.394930 0.757572 -0.278990
0.51410 6.67578 9.43828 -0.202433 -0.037091 1.124638
1.55914 1.43655 8.77230 -0.091682 0.293600 0.635275
1.41791 4.71130 4.38767 -2.641053 0.165566 1.110594
8.77752 6.86051 7.70018 0.045314 0.073327 -0.144788
1.04096 7.93027 1.50124 -0.267286 -0.109093 -0.156108
7.69322 2.50284 6.56004 -0.581112 -0.286469 -0.405519
9.34435 2.55210 8.61575 -0.182606 -0.123073 -0.020910
6.76993 5.26772 3.02556 4.600224 2.304669 0.090642
4.94834 8.24662 4.06895 0.234383 0.313900 -0.008980
5.03916 8.66671 6.79089 0.112204 -0.040943 -0.141317
9.81395 8.58827 5.27863 -0.225877 -0.072844 -0.320135
3.53776 8.85012 1.96139 -0.511561 -0.054476 0.152975
5.79036 0.18808 2.79886 0.378350 1.518045 0.213380
0.80305 5.79135 6.77019 -0.401599 0.142005 -0.186909
9.98534 3.50697 6.15728 -0.285083 -0.154172 0.015791
9.00742 5.49348 4.71984 -2.530381 0.993967 -2.480323
2.71173 2.81972 5.14608 -0.178258 -4.816708 0.755644
9.81298 0.73220 0.36442 -0.237452 -0.123381 0.168733
3.81649 6.09750 9.47017 -1.649164 2.816137 -2.917722
8.63266 8.20997 0.46770 0.748149 -0.654038 0.281382
3.20548 10.11352 5.75203 -0.217671 0.463424 -0.325534
1.21335 8.32775 7.38021 -0.194186 0.177729 -0.061243
5.56374 2.91595 3.16877 -0.816571 -4.472246 2.248651
7.77386 2.02098 1.62802 -0.845705 0.172441 0.436644
0.77120 0.87098 5.93718 -0.150542 0.236972 -0.055125
3.66851 4.95244 4.96600 2.658751 -3.258717 -4.914500
6.81620 10.05035 9.55243 0.114250 -0.048281 0.068756
9.31606 0.15536 3.23994 -0.223312 -0.251657 0.066511
1.24210 3.93059 0.08045 -1.945080 2.365855 1.289301
9.30759 10.01927 7.87790 -0.062814 0.049382 -0.057656
4.08402 5.50222 3.61771 -2.876413 1.026704 0.649000
7.18623 9.40910 5.28757 0.394425 0.067228 0.012717
9.36064 5.66301 1.77633 -0.629042 -0.619554 0.340831
2.56407 4.06715 4.80155 -1.296649 1.787813 0.228929
2.91957 6.34312 9.03974 -0.196514 0.704929 -0.536075
9.05609 9.14571 0.39263 0.072462 0.075174 -0.033301
3.18717 9.22405 5.23373 -0.010046 0.292965 0.029193
1.99468 7.97051 6.82652 0.064660 -0.053982 0.007562
5.05861 2.50731 4.01154 0.257434 0.059313 -0.994929
7.74044 2.69975 0.85468 -0.134065 0.023475 0.025439
0.10284 1.64240 5.99936 -0.006397 -0.003857 0.011757
6.99995 9.70766 8.52459 0.006014 -0.009641 0.030467
9.35352 0.89409 4.06623 0.037617 0.063759 0.077062
0.87610 4.54618 9.40959 0.384273 -0.077371 0.042039
8.44325 0.41346 7.49577 -0.003639 -0.022325 0.019248
4.48907 6.51047 3.79857 -0.126360 -0.325616 -0.194784
7.56554 9.57953 6.29840 0.045278 0.036382 -0.025236
0.05429 5.06282 2.11974 0.080772 -0.004708 0.005594
7.68066 0.50063 9.83642 -0.035504 -0.017915 -0.050776
0.19864 9.95971 3.23735 0.078643 -0.026364 -0.048695
0.28765 3.75469 0.70921 1.673071 0.491996 -0.406992
8.95758 9.16003 8.45555 -0.003621 0.004951 -0.020172
3.06152 5.71394 3.05198 2.074036 -0.625761 -0.043462
6.70967 0.17093 4.94780 -0.037411 -0.023735 0.017822
8.76829 5.02308 1.08816 0.172678 0.087817 -0.030627
3.63786 5.62283 5.59004 -0.526118 4.331220 4.224309
-----------------------------------------------------------------------------------
total drift: -0.006518 -0.023096 -0.000686
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -620.1656739289 eV
energy without entropy= -620.1102048908 energy(sigma->0) = -620.14718425
d Force = 0.6584732E+01[-0.126E+02, 0.258E+02] d Energy =-0.4107456E+01 0.107E+02
d Force =-0.2174592E+02[-0.135E+03, 0.911E+02] d Ewald =-0.6869003E+02 0.469E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 4.107456 1 .order -6.584732 -25.813463 12.643999
(g-gl).g = 0.258E+02 g.g = 0.258E+02 gl.gl = 0.000E+00
g(Force) = 0.258E+02 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.67122 (harmonic = 0.67122) maximal distance =0.51706197
next E = -632.936402 (d E = -8.66327)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.2868727E+01 (-0.3022244E+02)
number of electron 379.0000009 magnetization
augmentation part 18.5948264 magnetization
free energy = -0.623034407586E+03 energy without entropy= -0.622978759062E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 4512
total energy-change (2. order) :-0.1091941E+01 (-0.1555099E+01)
number of electron 379.0000011 magnetization
augmentation part 18.6861232 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6276
0.6276
free energy = -0.624126348214E+03 energy without entropy= -0.624070654743E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 4512
total energy-change (2. order) : 0.1665284E+00 (-0.5774522E-01)
number of electron 379.0000010 magnetization
augmentation part 18.6372527 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8925
0.8925 0.8925
free energy = -0.623959819791E+03 energy without entropy= -0.623904134630E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 4288
total energy-change (2. order) : 0.5739483E-01 (-0.3900952E-01)
number of electron 379.0000008 magnetization
augmentation part 18.6090780 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0996
1.0149 1.1420 1.1420
free energy = -0.623902424962E+03 energy without entropy= -0.623846747852E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 5048
total energy-change (2. order) : 0.1065323E-01 (-0.4193835E-02)
number of electron 379.0000009 magnetization
augmentation part 18.6151960 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2742
2.3320 0.8862 0.8862 0.9924
free energy = -0.623891771732E+03 energy without entropy= -0.623836089508E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 4432
total energy-change (2. order) : 0.6021202E-03 (-0.1893475E-02)
number of electron 379.0000009 magnetization
augmentation part 18.6109820 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3003
2.3868 1.1833 1.1833 0.8741 0.8741
free energy = -0.623891169612E+03 energy without entropy= -0.623835487511E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 4496
total energy-change (2. order) : 0.3307901E-03 (-0.3085092E-03)
number of electron 379.0000008 magnetization
augmentation part 18.6126621 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3434
2.6459 1.5757 1.2722 0.8828 0.8828 0.8011
free energy = -0.623890838822E+03 energy without entropy= -0.623835158891E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) : 0.7140528E-04 (-0.8945218E-04)
number of electron 379.0000008 magnetization
augmentation part 18.6121343 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3464
2.7294 1.8976 1.1989 0.8783 0.8783 0.9210 0.9210
free energy = -0.623890767416E+03 energy without entropy= -0.623835087863E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
eigenvalue-minimisations : 5120
total energy-change (2. order) : 0.1886134E-04 (-0.1253840E-04)
number of electron 379.0000008 magnetization
augmentation part 18.6115153 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3600
2.9113 2.0583 0.8995 0.8995 1.2273 1.0276 1.0276 0.8286
free energy = -0.623890748555E+03 energy without entropy= -0.623835068188E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
eigenvalue-minimisations : 4792
total energy-change (2. order) : 0.1307904E-04 (-0.1255654E-04)
number of electron 379.0000008 magnetization
augmentation part 18.6116713 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3398
2.8193 2.2381 1.1980 1.1980 0.8733 0.8768 0.8768 0.9891 0.9891
free energy = -0.623890735476E+03 energy without entropy= -0.623835054796E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
eigenvalue-minimisations : 3576
total energy-change (2. order) : 0.8980169E-06 (-0.2713279E-05)
number of electron 379.0000008 magnetization
augmentation part 18.6116713 magnetization
free energy = -0.623890734578E+03 energy without entropy= -0.623835054080E+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 -86.4184 7 -86.6377 8 -87.0709 9 -86.3884 10 -87.0657
11 -87.1060 12 -85.6755 13 -86.3474 14 -85.9282 15 -87.1001
16 -86.5531 17 -86.1963 18 -86.9125 19 -85.8515 20 -86.9023
21 -85.8443 22 -87.1241 23 -86.5770 24 -87.1943 25 -86.1841
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31 -73.2799 32 -72.7170 33 -73.3636 34 -72.8167 35 -72.4190
36 -72.7495 37 -72.4507 38 -73.1309 39 -72.5028 40 -72.1908
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46 -73.5967 47 -73.2426 48 -73.2676 49 -72.2539 50 -72.6113
51 -73.2481 52 -72.7084 53 -72.6888 54 -73.1971 55 -73.1862
56 -72.8328 57 -64.8376 58 -64.8027 59 -65.2202 60 -64.7331
61 -65.7998 62 -65.3340 63 -64.6956 64 -65.0212 65 -49.9986
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86 -34.2180 87 -34.3617 88 -34.4131 89 -33.5638 90 -34.2371
91 -33.9559 92 -34.3719 93 -34.2344 94 -36.4014
E-fermi : 4.2453 XC(G=0): -9.0753 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.5000 0.0000 0.0000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4070.22710 -3916.71206 -3928.27470 443.11952 -343.19154 264.62909
Hartree 2689.51500 2651.71215 2751.81720 73.93066 -220.37246 98.53846
E(xc) -1641.36112 -1640.66273 -1640.99971 0.54001 -0.55919 0.31559
Local -3878.89459 -3941.15643 -4056.69751 -483.61863 549.55752 -342.24477
n-local -94.53107 -92.34872 -102.14632 13.23293 -2.56119 2.10848
augment 89.41933 87.49350 86.28909 -2.99016 -0.29421 -0.81156
Kinetic 6440.14348 6387.54092 6413.02237 -56.64424 20.62865 -19.97849
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 11.4415811 13.2442971 0.3880701 -12.4299202 3.2075708 2.5567953
in kB 17.4789565 20.2329111 0.5928429 -18.9888121 4.9001087 3.9059386
external PRESSURE = 12.7682368 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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0.332E+01 -.455E+02 0.164E+02 -.572E+01 0.502E+02 -.181E+02 0.238E+01 -.474E+01 0.171E+01 -.399E-03 -.302E-03 0.706E-03
0.215E+02 0.343E+02 0.285E+02 -.242E+02 -.373E+02 -.318E+02 0.282E+01 0.301E+01 0.331E+01 0.458E-03 0.103E-04 -.132E-02
0.158E+02 -.564E+02 -.587E+02 -.167E+02 0.641E+02 0.662E+02 0.521E+00 -.599E+01 -.579E+01 -.330E-03 -.386E-03 0.104E-02
-----------------------------------------------------------------------------------------------
0.106E+03 -.110E+03 -.427E+02 0.142E-13 -.313E-12 0.227E-12 -.106E+03 0.110E+03 0.426E+02 -.722E-02 0.550E-02 0.133E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.19435 6.56580 8.49919 -1.341348 -0.904716 0.957384
8.00084 5.41687 8.32620 -0.060667 -0.028151 -0.063196
3.63998 4.65754 0.17486 -5.103229 -0.047956 -2.454410
2.12500 8.24287 2.71112 0.230637 0.031811 -0.057665
6.94743 8.42553 0.25184 -0.298247 -0.163653 -0.292214
6.26909 5.45438 6.78582 0.406049 0.573077 0.757260
2.18472 1.15724 5.08340 0.168646 0.853601 0.049299
5.43729 4.49687 3.11266 -1.303154 1.379951 -3.965912
5.48230 1.11500 9.41533 -0.246453 0.230226 0.059471
0.11398 4.97791 5.49728 2.611224 -0.793787 0.056043
4.43206 0.06629 6.90721 -0.175910 -0.126969 0.330793
2.18196 2.53177 9.87624 1.136446 -0.737988 -0.958262
10.09974 1.13010 8.94559 0.463270 0.208932 -0.119600
8.58814 8.92793 4.21554 0.316018 0.739498 0.475131
6.11999 1.65349 2.11983 -0.153161 0.033126 -1.458324
9.95690 7.09975 0.75881 0.099362 0.386661 -0.512278
8.81462 3.44651 7.34326 0.239574 0.174905 0.236504
6.11068 2.59646 6.95772 0.416299 -1.227512 1.085744
1.53527 2.08675 2.45582 -0.260035 0.156244 -0.536054
5.88267 8.17128 5.41902 -0.201191 0.524342 0.202432
0.25494 9.49540 6.52487 0.091066 -0.080570 0.294485
5.04950 8.91998 2.56251 -0.207227 -0.401578 -0.138492
0.24960 6.94528 7.84915 0.089709 -0.058778 -0.365706
8.26694 5.96712 3.25880 1.048382 1.071435 0.353038
9.34557 1.34663 1.85261 0.185259 -0.267552 -0.241512
6.24148 7.45690 9.28045 0.419195 0.397075 0.263115
4.96832 4.67792 0.79733 6.537083 -0.483524 6.988827
2.02770 0.83454 3.47478 0.341807 0.252991 0.094266
2.41899 1.68455 1.11331 -0.114591 -0.135769 0.120567
3.61390 3.30597 9.43832 -1.526817 -2.254723 -1.408834
5.53032 4.02258 6.48745 -0.174030 0.007970 -0.245860
6.03055 8.09181 1.57287 0.089484 0.077685 0.124475
6.24453 6.59692 5.59603 0.072293 -0.249696 -0.337654
4.25237 0.42851 8.50651 0.079162 -0.091271 -0.142823
5.18100 1.66277 0.75130 0.317198 -0.140719 0.772110
8.15932 7.61675 3.40347 -0.339625 -1.709722 -0.429462
6.03204 2.42851 8.58925 0.179092 0.001878 -0.558839
5.34035 1.30760 6.30884 0.240138 0.450572 -0.188152
0.51425 6.67461 9.44341 -0.149277 0.023154 0.646192
1.55784 1.44000 8.77415 -0.013470 0.118524 0.409772
1.37299 4.74552 4.37387 -0.818979 -0.717584 1.349821
8.77798 6.86125 7.70042 0.036924 0.051678 -0.116919
1.04035 7.92817 1.50024 -0.162265 -0.029044 -0.067390
7.69028 2.50318 6.55919 -0.325395 -0.209997 -0.261725
9.34540 2.55140 8.61698 -0.159298 -0.082605 -0.055712
6.78832 5.27758 3.03846 2.409807 1.048352 0.495314
4.94528 8.23590 4.06515 0.207278 0.401146 0.049573
5.03994 8.66678 6.79137 0.057191 -0.024306 -0.120418
9.81369 8.58756 5.27756 -0.156032 -0.043229 -0.210526
3.53386 8.85024 1.96153 -0.255590 -0.034721 0.114055
5.79008 0.19121 2.79870 0.262362 1.047771 0.174380
0.80062 5.79299 6.77027 -0.219644 0.076885 -0.130926
9.98327 3.50626 6.15672 -0.154489 -0.090486 0.015477
9.00023 5.49451 4.71477 -1.512995 0.618171 -1.577090
2.73224 2.77922 5.15119 -0.675845 -1.684531 0.154592
9.81281 0.73264 0.36474 -0.173343 -0.100452 0.123514
3.82440 6.10394 9.45987 -1.162067 1.555314 -1.737245
8.63456 8.20842 0.46896 0.475506 -0.424448 0.178472
3.20508 10.11135 5.75199 -0.138158 0.366266 -0.230498
1.21293 8.32811 7.38054 -0.114478 0.108333 -0.052596
5.57949 2.88667 3.18395 -0.811355 -2.657028 1.926720
7.77317 2.02260 1.62889 -0.588537 0.088813 0.322054
0.77072 0.87122 5.93704 -0.085193 0.147412 -0.041529
3.70897 4.93855 4.94701 0.869253 -1.185048 -2.281451
6.81675 10.05052 9.55232 0.066474 -0.039475 0.053599
9.31429 0.15325 3.23965 -0.126380 -0.143153 0.055990
1.22225 3.94398 0.09400 -0.688896 1.092942 0.625303
9.30742 10.01935 7.87808 -0.039009 0.024675 -0.046531
4.06701 5.52035 3.62189 -2.313109 0.570969 0.774516
7.18693 9.40872 5.28762 0.244357 0.049195 -0.005082
9.35868 5.66057 1.77580 -0.446634 -0.381961 0.275001
2.54448 4.08457 4.80097 -0.536329 0.304009 0.347636
2.92103 6.34315 9.03881 -0.080320 0.403527 -0.346289
9.05634 9.14602 0.39273 0.045127 0.046509 -0.025188
3.18781 9.22372 5.23480 -0.023104 0.207790 0.000203
1.99490 7.96991 6.82667 0.037144 -0.021676 0.001767
5.06063 2.50371 4.01151 0.258159 0.135594 -0.639875
7.73989 2.69965 0.85431 -0.084673 0.015804 0.019720
0.10282 1.64251 5.99976 -0.002939 -0.002414 0.002254
7.00004 9.70750 8.52461 0.003533 -0.004351 0.022448
9.35321 0.89406 4.06621 0.032753 0.040907 0.053664
0.87109 4.54212 9.40548 0.347700 0.012911 0.083924
8.44328 0.41338 7.49595 -0.002869 -0.011752 0.010739
4.48980 6.51562 3.80667 -0.064131 -0.280971 -0.288342
7.56564 9.57947 6.29829 0.028192 0.024364 -0.015032
0.05180 5.06213 2.12196 0.101327 0.012397 -0.042478
7.68065 0.50081 9.83637 -0.023127 -0.015626 -0.035522
0.19899 9.96066 3.23759 0.044892 -0.033395 -0.038738
0.28260 3.74620 0.70038 1.269239 0.516984 -0.124242
8.95756 9.15992 8.45542 -0.002030 0.004474 -0.012337
3.07825 5.70546 3.06713 1.325543 -0.293261 -0.275911
6.70960 0.17057 4.94775 -0.020873 -0.009072 0.017436
8.76835 5.02350 1.08736 0.123131 0.050462 -0.016158
3.63493 5.64466 5.60849 -0.386763 1.707907 1.745922
-----------------------------------------------------------------------------------
total drift: -0.023528 -0.021018 -0.023130
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -623.8907345780 eV
energy without entropy= -623.8350540800 energy(sigma->0) = -623.87217441
d Force = 0.3691665E+01[ 0.323E+01, 0.416E+01] d Energy = 0.3725061E+01-0.334E-01
d Force = 0.4113643E+02[ 0.380E+02, 0.443E+02] d Ewald = 0.4196030E+02-0.824E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.1442087E+01 (-0.1004745E+02)
number of electron 379.0000098 magnetization
augmentation part 18.5928546 magnetization
free energy = -0.625332822166E+03 energy without entropy= -0.625277135184E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) :-0.2127522E+00 (-0.3483254E+00)
number of electron 379.0000099 magnetization
augmentation part 18.6261207 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7270
0.7270
free energy = -0.625545574412E+03 energy without entropy= -0.625489863606E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.3442448E-01 (-0.1307392E-01)
number of electron 379.0000098 magnetization
augmentation part 18.6098181 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2303
1.0931 1.3676
free energy = -0.625511149930E+03 energy without entropy= -0.625455444589E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 4400
total energy-change (2. order) : 0.1808974E-01 (-0.1510219E-01)
number of electron 379.0000097 magnetization
augmentation part 18.5991494 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1561
1.7422 0.8630 0.8630
free energy = -0.625493060189E+03 energy without entropy= -0.625437362480E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 5168
total energy-change (2. order) : 0.3827168E-02 (-0.2401876E-02)
number of electron 379.0000098 magnetization
augmentation part 18.6041426 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2014
2.1612 0.9186 0.9186 0.8071
free energy = -0.625489233021E+03 energy without entropy= -0.625433531936E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 4376
total energy-change (2. order) : 0.2817491E-03 (-0.1011365E-02)
number of electron 379.0000098 magnetization
augmentation part 18.6036264 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2274
2.3837 1.0102 1.0102 0.8666 0.8666
free energy = -0.625488951272E+03 energy without entropy= -0.625433247609E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 7) ---------------------------------------
eigenvalue-minimisations : 4664
total energy-change (2. order) : 0.1220257E-03 (-0.7912314E-04)
number of electron 379.0000098 magnetization
augmentation part 18.6047297 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2721
2.4101 0.9184 0.9184 1.3933 1.1914 0.8008
free energy = -0.625488829246E+03 energy without entropy= -0.625433126347E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 8) ---------------------------------------
eigenvalue-minimisations : 4760
total energy-change (2. order) : 0.6474371E-04 (-0.4874382E-04)
number of electron 379.0000098 magnetization
augmentation part 18.6048259 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3127
2.6695 1.7664 1.2026 0.8798 0.8798 0.8953 0.8953
free energy = -0.625488764502E+03 energy without entropy= -0.625433062139E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 9) ---------------------------------------
eigenvalue-minimisations : 4736
total energy-change (2. order) : 0.1880354E-04 (-0.1149744E-04)
number of electron 379.0000098 magnetization
augmentation part 18.6045275 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3132
2.8115 2.0880 0.9222 0.9222 1.0400 0.9605 0.9605 0.8004
free energy = -0.625488745699E+03 energy without entropy= -0.625433042720E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 10) ---------------------------------------
eigenvalue-minimisations : 4408
total energy-change (2. order) : 0.4518271E-05 (-0.5356962E-05)
number of electron 379.0000098 magnetization
augmentation part 18.6045275 magnetization
free energy = -0.625488741180E+03 energy without entropy= -0.625433037885E+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 -86.3811 7 -86.5663 8 -86.9032 9 -86.4290 10 -87.0299
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16 -86.4809 17 -86.2199 18 -86.8643 19 -85.8749 20 -86.8725
21 -85.8421 22 -87.1134 23 -86.5970 24 -86.9078 25 -86.1824
26 -72.9841 27 -71.7093 28 -72.7662 29 -72.2476 30 -72.0750
31 -73.1091 32 -72.7196 33 -73.2612 34 -72.8578 35 -72.4614
36 -72.6335 37 -72.5000 38 -73.0953 39 -72.4862 40 -72.3091
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46 -73.0688 47 -73.2410 48 -73.2677 49 -72.2301 50 -72.6131
51 -73.1605 52 -72.7531 53 -72.7044 54 -73.0196 55 -73.1297
56 -72.8401 57 -65.1402 58 -64.7916 59 -65.2101 60 -64.7576
61 -65.4875 62 -65.2753 63 -64.6682 64 -64.9182 65 -50.0134
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81 -34.4971 82 -33.5529 83 -34.4208 84 -34.3928 85 -34.4596
86 -34.1109 87 -34.3728 88 -34.3799 89 -33.6599 90 -34.2467
91 -34.0077 92 -34.3213 93 -34.1330 94 -35.9177
E-fermi : 4.2126 XC(G=0): -9.0772 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
18.794 26.224 0.011 0.011 0.001 0.020 0.021 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 -4113.66801 -3970.49233 -3850.13350 435.39434 -339.04955 293.82383
Hartree 2668.56899 2630.73058 2778.20725 71.90297 -215.53046 110.01329
E(xc) -1640.66970 -1640.08512 -1640.43202 0.54448 -0.55565 0.41511
Local -3814.83976 -3871.46828 -4157.32529 -474.78377 539.77949 -380.66711
n-local -98.73926 -94.65730 -100.17632 12.85565 -2.68525 2.13916
augment 89.79785 87.77934 86.19590 -2.94186 -0.28006 -1.05855
Kinetic 6438.23541 6386.32963 6405.70852 -55.65276 21.19319 -26.12052
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 6.0631751 5.5141796 -0.5777950 -12.6809538 2.8717229 -1.4547908
in kB 9.2625287 8.4238450 -0.8826799 -19.3723087 4.3870440 -2.2224398
external PRESSURE = 5.6012313 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
-----------------------------------------------------------------------------------------------
0.686E+02 0.397E+02 0.472E+02 -.677E+02 -.425E+02 -.502E+02 -.176E+01 0.220E+01 0.359E+01 -.297E-02 -.689E-03 0.251E-02
0.330E+02 0.622E+02 -.949E+02 -.363E+02 -.667E+02 0.991E+02 0.326E+01 0.455E+01 -.424E+01 -.271E-03 -.496E-03 0.185E-02
0.128E+03 -.764E+02 -.424E+02 -.117E+03 0.762E+02 0.410E+02 -.155E+02 0.582E-01 -.713E+00 0.201E-02 -.166E-02 -.501E-02
0.258E+02 0.559E+02 -.752E+02 -.270E+02 -.587E+02 0.842E+02 0.121E+01 0.282E+01 -.915E+01 0.772E-03 0.437E-03 -.416E-02
-.172E+02 -.509E+00 0.472E+01 0.179E+02 0.485E+01 -.660E+01 -.853E+00 -.444E+01 0.169E+01 -.201E-02 -.684E-04 -.407E-02
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-----------------------------------------------------------------------------------------------
0.965E+02 -.111E+03 -.406E+02 0.711E-13 0.135E-12 0.135E-12 -.965E+02 0.111E+03 0.406E+02 0.278E-02 0.839E-02 0.124E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.19081 6.56390 8.50076 -0.866505 -0.569566 0.647327
8.00145 5.41610 8.32616 -0.062843 -0.002457 -0.039391
3.66626 4.66294 0.18988 -3.995716 -0.230678 -2.098473
2.12790 8.24403 2.71146 0.075757 -0.008698 -0.061014
6.94562 8.42500 0.25096 -0.159850 -0.103701 -0.199480
6.27051 5.45933 6.79027 0.232731 0.229895 0.395563
2.18890 1.15514 5.08523 0.007811 0.725227 -0.016356
5.38700 4.50512 2.97024 0.265202 1.108232 -4.049400
5.48174 1.11526 9.41600 -0.163535 0.168095 0.028157
0.12649 4.97521 5.49602 1.548279 -0.482122 -0.043601
4.43118 0.06524 6.90696 -0.097303 -0.054239 0.251267
2.18722 2.52029 9.87042 0.580321 -0.051161 -0.520150
10.09940 1.12952 8.94519 0.356773 0.186546 -0.075073
8.58847 8.92997 4.21663 0.221699 0.474951 0.314068
6.12099 1.65213 2.11666 -0.145099 0.042941 -1.039429
9.95326 7.10372 0.75566 0.184338 0.156247 -0.288204
8.81607 3.44797 7.34334 0.129315 0.083330 0.176903
6.11107 2.59291 6.95935 0.277723 -0.729029 0.726633
1.53764 2.08626 2.45745 -0.264759 0.137897 -0.456781
5.87906 8.17065 5.41683 -0.023458 0.388328 0.236304
0.25528 9.49554 6.52517 0.055022 -0.058500 0.209183
5.04970 8.91713 2.56540 -0.166616 -0.210932 -0.193520
0.24990 6.94426 7.84600 0.045729 -0.016464 -0.157423
8.27547 5.97254 3.26383 0.544906 0.628292 0.159038
9.35045 1.34859 1.85481 -0.005507 -0.249566 -0.247454
6.24251 7.45740 9.28047 0.269021 0.270097 0.192357
4.98700 4.67102 0.91086 4.441940 -0.523140 6.301485
2.02503 0.83148 3.47508 0.333559 0.270389 0.063686
2.41710 1.68846 1.11250 -0.021286 -0.230888 0.122216
3.60571 3.30551 9.43982 -0.840527 -1.548705 -1.035270
5.52283 4.02519 6.47945 0.127322 -0.087974 0.089779
6.03117 8.09211 1.57279 0.044242 0.051501 0.104197
6.24511 6.59480 5.59504 0.036191 -0.096594 -0.217989
4.25263 0.42867 8.50656 0.049657 -0.073924 -0.108152
5.18132 1.66214 0.75254 0.232209 -0.100853 0.535045
8.15848 7.61297 3.40193 -0.228794 -1.162876 -0.265751
6.03222 2.42930 8.58785 0.123326 -0.028526 -0.362840
5.34085 1.30874 6.30854 0.156001 0.285121 -0.128459
0.51434 6.67395 9.44630 -0.114792 0.047644 0.376498
1.55711 1.44193 8.77519 0.025025 0.022364 0.272999
1.34772 4.76477 4.36612 0.186476 -1.158706 1.349466
8.77823 6.86166 7.70056 0.023552 0.030074 -0.093707
1.04001 7.92699 1.49968 -0.104448 0.015859 -0.026221
7.68863 2.50338 6.55872 -0.184208 -0.161044 -0.175505
9.34599 2.55101 8.61767 -0.140645 -0.052961 -0.068964
6.79866 5.28311 3.04572 0.964725 0.297513 0.309828
4.94355 8.22987 4.06302 0.198617 0.468135 0.092926
5.04038 8.66682 6.79164 0.026228 -0.016979 -0.099587
9.81355 8.58716 5.27696 -0.111608 -0.022141 -0.139690
3.53167 8.85030 1.96161 -0.114548 -0.025712 0.083220
5.78992 0.19297 2.79860 0.195504 0.741289 0.137201
0.79925 5.79390 6.77032 -0.116030 0.033207 -0.095735
9.98211 3.50586 6.15641 -0.078552 -0.053515 0.019894
8.99618 5.49509 4.71193 -0.952722 0.420958 -1.062549
2.74378 2.75645 5.15406 -0.908119 -0.285115 -0.056457
9.81272 0.73289 0.36491 -0.128466 -0.083260 0.090872
3.82884 6.10756 9.45407 -0.929069 0.920604 -1.045669
8.63563 8.20755 0.46966 0.315696 -0.287564 0.112191
3.20486 10.11013 5.75197 -0.093415 0.306967 -0.170737
1.21270 8.32831 7.38073 -0.072143 0.070399 -0.044886
5.58834 2.87021 3.19249 -0.879337 -1.178564 1.363401
7.77278 2.02351 1.62937 -0.424912 0.037745 0.232310
0.77045 0.87136 5.93696 -0.051293 0.099270 -0.030125
3.73172 4.93074 4.93633 -0.152311 -0.362258 -1.072714
6.81706 10.05062 9.55226 0.038349 -0.033260 0.041887
9.31329 0.15207 3.23948 -0.065198 -0.074292 0.047077
1.21109 3.95151 0.10162 -0.062679 0.481549 0.233517
9.30732 10.01939 7.87818 -0.025220 0.013733 -0.037984
4.05745 5.53055 3.62424 -1.579382 0.129028 0.672512
7.18732 9.40850 5.28765 0.163205 0.040696 -0.008750
9.35759 5.65920 1.77550 -0.312542 -0.237682 0.222422
2.53346 4.09437 4.80064 -0.048003 -0.248050 0.323051
2.92185 6.34317 9.03829 -0.052977 0.262836 -0.235301
9.05648 9.14620 0.39279 0.028802 0.029235 -0.020572
3.18817 9.22354 5.23541 -0.029032 0.157672 -0.017594
1.99503 7.96958 6.82675 0.022334 -0.004667 -0.002026
5.06176 2.50169 4.01150 0.211033 0.184227 -0.452117
7.73958 2.69959 0.85411 -0.052774 0.010988 0.018325
0.10281 1.64257 5.99998 -0.001305 -0.002914 -0.004463
7.00009 9.70741 8.52462 0.001586 -0.000821 0.016421
9.35303 0.89405 4.06619 0.029609 0.029072 0.039531
0.86828 4.53984 9.40317 0.333183 0.069861 0.118569
8.44329 0.41333 7.49605 -0.002415 -0.006619 0.004967
4.49021 6.51851 3.81123 -0.048189 -0.277515 -0.344220
7.56569 9.57943 6.29823 0.018666 0.018220 -0.009425
0.05040 5.06175 2.12320 0.114323 0.022631 -0.070647
7.68064 0.50090 9.83634 -0.016294 -0.014561 -0.025892
0.19919 9.96119 3.23773 0.026114 -0.039291 -0.032805
0.27976 3.74142 0.69542 1.025412 0.527252 0.049556
8.95755 9.15986 8.45535 -0.001176 0.004589 -0.007376
3.08766 5.70069 3.07565 0.781307 -0.078004 -0.431072
6.70957 0.17036 4.94772 -0.012881 -0.000674 0.015147
8.76838 5.02373 1.08691 0.091706 0.029698 -0.001522
3.63328 5.65693 5.61886 -0.252039 0.596355 0.691526
-----------------------------------------------------------------------------------
total drift: -0.025419 -0.012746 -0.010531
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -625.4887411804 eV
energy without entropy= -625.4330378847 energy(sigma->0) = -625.47017342
d Force = 0.1581277E+01[ 0.135E+01, 0.181E+01] d Energy = 0.1598007E+01-0.167E-01
d Force = 0.1884612E+02[ 0.163E+02, 0.214E+02] d Ewald = 0.1908002E+02-0.234E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.6826769E+00 (-0.1803770E+02)
number of electron 379.0000019 magnetization
augmentation part 18.5984284 magnetization
free energy = -0.626171422615E+03 energy without entropy= -0.626115748886E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 4496
total energy-change (2. order) :-0.5193403E+00 (-0.7277690E+00)
number of electron 379.0000019 magnetization
augmentation part 18.6253945 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7518
0.7518
free energy = -0.626690762917E+03 energy without entropy= -0.626635062985E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 4584
total energy-change (2. order) : 0.6877643E-01 (-0.2405890E-01)
number of electron 379.0000019 magnetization
augmentation part 18.6066059 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0589
1.0589 1.0589
free energy = -0.626621986486E+03 energy without entropy= -0.626566297374E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
eigenvalue-minimisations : 4408
total energy-change (2. order) : 0.4091215E-01 (-0.2309718E-01)
number of electron 379.0000020 magnetization
augmentation part 18.5940069 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1163
1.2797 1.2797 0.7893
free energy = -0.626581074340E+03 energy without entropy= -0.626525396585E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 5) ---------------------------------------
eigenvalue-minimisations : 5208
total energy-change (2. order) : 0.7709690E-02 (-0.2955589E-02)
number of electron 379.0000019 magnetization
augmentation part 18.5971714 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2656
2.2110 0.9924 0.9924 0.8666
free energy = -0.626573364650E+03 energy without entropy= -0.626517682654E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 6) ---------------------------------------
eigenvalue-minimisations : 5136
total energy-change (2. order) : 0.1067764E-02 (-0.2325753E-02)
number of electron 379.0000019 magnetization
augmentation part 18.5967956 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2419
2.3099 0.9700 0.9700 0.9797 0.9797
free energy = -0.626572296886E+03 energy without entropy= -0.626516610171E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 7) ---------------------------------------
eigenvalue-minimisations : 4704
total energy-change (2. order) : 0.6635261E-04 (-0.4450090E-03)
number of electron 379.0000019 magnetization
augmentation part 18.5974460 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2531
2.2939 1.5457 0.9689 0.9689 1.0647 0.6762
free energy = -0.626572230533E+03 energy without entropy= -0.626516544540E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 8) ---------------------------------------
eigenvalue-minimisations : 4520
total energy-change (2. order) : 0.1923932E-03 (-0.1188044E-03)
number of electron 379.0000019 magnetization
augmentation part 18.5976902 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3158
2.7014 1.8004 0.9462 0.9462 1.1661 0.8251 0.8251
free energy = -0.626572038140E+03 energy without entropy= -0.626516351782E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 9) ---------------------------------------
eigenvalue-minimisations : 4656
total energy-change (2. order) : 0.4714853E-04 (-0.1574812E-04)
number of electron 379.0000019 magnetization
augmentation part 18.5973028 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3738
2.9033 2.1448 0.9716 0.9716 1.1605 1.1605 0.9279 0.7503
free energy = -0.626571990992E+03 energy without entropy= -0.626516303480E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 10) ---------------------------------------
eigenvalue-minimisations : 5064
total energy-change (2. order) : 0.3208483E-05 (-0.1236843E-04)
number of electron 379.0000019 magnetization
augmentation part 18.5971452 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3785
3.1812 2.2160 0.9613 0.9613 1.1542 1.1542 1.0021 1.0021 0.7745
free energy = -0.626571987783E+03 energy without entropy= -0.626516299504E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 11) ---------------------------------------
eigenvalue-minimisations : 2920
total energy-change (2. order) : 0.4552603E-06 (-0.1895945E-05)
number of electron 379.0000019 magnetization
augmentation part 18.5971452 magnetization
free energy = -0.626571987328E+03 energy without entropy= -0.626516299180E+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 -86.7851 2 -84.8914 3 -86.8128 4 -85.9750 5 -86.4353
6 -86.3442 7 -86.4711 8 -86.6510 9 -86.4905 10 -86.9850
11 -87.1202 12 -85.9761 13 -86.4600 14 -85.8243 15 -86.7222
16 -86.3834 17 -86.2635 18 -86.8147 19 -85.9143 20 -86.8316
21 -85.8407 22 -87.0881 23 -86.6282 24 -86.4826 25 -86.1822
26 -73.0568 27 -73.0372 28 -72.7282 29 -72.3343 30 -72.4328
31 -72.9173 32 -72.7181 33 -73.1369 34 -72.9185 35 -72.5284
36 -72.4588 37 -72.5765 38 -73.0521 39 -72.4711 40 -72.4831
41 -73.0197 42 -72.1459 43 -72.5401 44 -72.6155 45 -72.5195
46 -72.2806 47 -73.2229 48 -73.2684 49 -72.1964 50 -72.6102
51 -73.0251 52 -72.8157 53 -72.7328 54 -72.7718 55 -73.0547
56 -72.8565 57 -65.5580 58 -64.7774 59 -65.1955 60 -64.7908
61 -65.0225 62 -65.1906 63 -64.6352 64 -64.8219 65 -50.0371
66 -50.0942 67 -50.0006 68 -49.9569 69 -50.8546 70 -49.9250
71 -49.9546 72 -30.9118 73 -36.2864 74 -35.6266 75 -36.1993
76 -35.8337 77 -35.7571 78 -35.9904 79 -35.6289 80 -34.5287
81 -34.4528 82 -33.6406 83 -34.4398 84 -34.2065 85 -34.4212
86 -33.9668 87 -34.3915 88 -34.3338 89 -33.8354 90 -34.2646
91 -34.0716 92 -34.2492 93 -33.9918 94 -35.3816
E-fermi : 4.1617 XC(G=0): -9.0797 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.3032 2.00000
2 -18.0868 2.00000
3 -18.0065 2.00000
4 -17.7122 2.00000
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6 -17.5350 2.00000
7 -17.4416 2.00000
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55 -6.4030 2.00000
56 -6.2303 2.00000
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58 -5.8202 2.00000
59 -5.7750 2.00000
60 -5.5892 2.00000
61 -5.4542 2.00000
62 -5.3578 2.00000
63 -5.2064 2.00000
64 -4.9898 2.00000
65 -4.9057 2.00000
66 -4.8785 2.00000
67 -4.7376 2.00000
68 -4.7092 2.00000
69 -4.6396 2.00000
70 -4.5330 2.00000
71 -4.4938 2.00000
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101 -2.5783 2.00000
102 -2.5519 2.00000
103 -2.4725 2.00000
104 -2.3801 2.00000
105 -2.3248 2.00000
106 -2.2779 2.00000
107 -2.2282 2.00000
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111 -2.0405 2.00000
112 -1.9719 2.00000
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116 -1.7208 2.00000
117 -1.6700 2.00000
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127 -1.2297 2.00000
128 -1.2049 2.00000
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130 -1.0319 2.00000
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149 -0.2932 2.00000
150 -0.2772 2.00000
151 -0.2154 2.00000
152 -0.1681 2.00000
153 -0.1594 2.00000
154 -0.1107 2.00000
155 -0.0421 2.00000
156 0.0153 2.00000
157 0.0331 2.00000
158 0.0669 2.00000
159 0.1167 2.00000
160 0.1337 2.00000
161 0.1828 2.00000
162 0.2027 2.00000
163 0.2487 2.00000
164 0.3547 2.00000
165 0.3622 2.00000
166 0.4180 2.00000
167 0.5058 2.00000
168 0.5276 2.00000
169 0.6202 2.00000
170 0.6550 2.00000
171 0.6892 2.00000
172 0.7598 2.00000
173 0.7922 2.00000
174 0.8650 2.00000
175 0.9708 2.00000
176 0.9858 2.00000
177 1.0586 2.00000
178 1.1670 2.00000
179 1.3261 2.00000
180 1.4605 2.00000
181 1.5896 2.00000
182 1.6941 2.00000
183 1.7338 2.00000
184 1.8957 2.00000
185 2.2849 2.00000
186 2.4063 2.00000
187 2.6396 2.00000
188 2.9631 2.00000
189 3.5231 2.00006
190 4.1584 1.02730
191 5.0665 -0.00000
192 5.5728 -0.00000
193 6.2062 -0.00000
194 6.2648 -0.00000
195 6.5571 -0.00000
196 6.8241 -0.00000
197 7.1020 -0.00000
198 7.1649 -0.00000
199 7.3719 -0.00000
200 7.5000 -0.00000
201 7.5982 -0.00000
202 7.9210 -0.00000
203 7.9371 -0.00000
204 7.9938 -0.00000
205 8.1904 -0.00000
206 8.2633 -0.00000
207 8.2918 -0.00000
208 8.3921 -0.00000
209 8.5585 -0.00000
210 8.5649 -0.00000
211 8.6177 -0.00000
212 8.7278 -0.00000
213 8.8171 -0.00000
214 8.8646 -0.00000
215 8.8957 -0.00000
216 8.9933 -0.00000
217 8.9963 -0.00000
218 9.0539 -0.00000
219 9.1054 -0.00000
220 9.1991 -0.00000
221 9.2537 -0.00000
222 9.3651 -0.00000
223 9.4155 -0.00000
224 9.4517 -0.00000
225 9.4536 -0.00000
226 9.5640 0.00000
227 9.5822 0.00000
228 9.7018 0.00000
229 9.8022 0.00000
230 9.8569 0.00000
231 9.8966 0.00000
232 9.9847 0.00000
233 10.0181 0.00000
234 10.0754 0.00000
235 10.1227 0.00000
236 10.1914 0.00000
237 10.2379 0.00000
238 10.2698 0.00000
239 10.3108 0.00000
240 10.4289 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2975 2.00000
2 -18.0846 2.00000
3 -18.0164 2.00000
4 -17.7005 2.00000
5 -17.6254 2.00000
6 -17.4932 2.00000
7 -17.4371 2.00000
8 -17.4000 2.00000
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25 -16.3586 2.00000
26 -16.2652 2.00000
27 -16.2440 2.00000
28 -16.1583 2.00000
29 -16.1320 2.00000
30 -16.0442 2.00000
31 -15.8460 2.00000
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34 -13.5614 2.00000
35 -13.2869 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
18.810 26.245 0.010 0.013 -0.001 0.018 0.025 -0.002
26.245 36.625 0.014 0.018 -0.002 0.026 0.035 -0.003
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0.025 0.035 -0.004 7.879 0.003 -0.008 14.699 0.006
-0.002 -0.003 -0.001 0.003 7.889 -0.002 0.006 14.718
total augmentation occupancy for first ion, spin component: 1
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-4.405 2.509 -0.761 -1.908 -0.568 0.288 0.588 0.223
0.975 -0.761 3.069 1.177 1.859 -0.908 -0.370 -0.670
2.640 -1.908 1.177 4.131 -0.316 -0.376 -1.102 0.047
0.847 -0.568 1.859 -0.316 5.030 -0.671 0.044 -1.583
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-0.353 0.223 -0.670 0.047 -1.583 0.242 0.004 0.517
------------------------ 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 -4172.26148 -4041.91977 -3734.53923 426.58228 -336.67314 328.94328
Hartree 2646.17040 2607.64494 2811.33032 69.30600 -209.58204 123.18314
E(xc) -1639.98829 -1639.53324 -1640.02319 0.52769 -0.54760 0.54605
Local -3735.26879 -3783.70887 -4299.20572 -464.21752 530.10958 -425.71900
n-local -103.83355 -97.67987 -95.45985 12.84133 -2.85411 2.07077
augment 90.34703 88.16536 85.92045 -2.89549 -0.26001 -1.32394
Kinetic 6438.11536 6386.83771 6396.13348 -54.50339 21.93105 -33.90323
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.6583550 -2.8160682 1.5339274 -12.3590999 2.1237329 -6.2029253
in kB 1.0057490 -4.3020220 2.3433344 -18.8806222 3.2443624 -9.4760209
external PRESSURE = -0.3176462 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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-----------------------------------------------------------------------------------------------
0.802E+02 -.110E+03 -.496E+02 -.377E-12 0.128E-12 0.391E-12 -.802E+02 0.110E+03 0.496E+02 -.728E-02 0.317E-02 0.735E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.18614 6.56140 8.50283 -0.234465 -0.159096 0.225474
8.00225 5.41508 8.32611 -0.064300 0.037829 -0.014875
3.70081 4.67003 0.20965 -3.103168 -0.451777 -1.687407
2.13171 8.24554 2.71191 -0.125134 -0.066807 -0.050902
6.94324 8.42431 0.24979 0.022871 -0.021183 -0.054860
6.27238 5.46583 6.79612 0.028610 -0.179068 -0.062233
2.19439 1.15238 5.08764 -0.223570 0.510743 -0.104548
5.32087 4.51597 2.78292 2.184878 0.608056 -1.098202
5.48100 1.11560 9.41688 -0.050891 0.072236 -0.020556
0.14295 4.97166 5.49436 0.101357 -0.075689 -0.044661
4.43002 0.06385 6.90665 0.002827 0.033470 0.143731
2.19414 2.50519 9.86278 -0.067559 0.688593 0.061703
10.09895 1.12877 8.94466 0.203986 0.137709 -0.015416
8.58890 8.93265 4.21806 0.094068 0.124506 0.098051
6.12231 1.65036 2.11249 -0.130797 0.077479 -0.389539
9.94847 7.10895 0.75151 0.290551 -0.141153 0.025125
8.81799 3.44988 7.34344 -0.017528 -0.040661 0.088389
6.11158 2.58825 6.96148 0.114050 -0.138072 0.264289
1.54075 2.08561 2.45960 -0.265045 0.100829 -0.328279
5.87431 8.16983 5.41394 0.195255 0.220246 0.248145
0.25573 9.49572 6.52556 0.007644 -0.034209 0.090039
5.04995 8.91339 2.56919 -0.101585 0.050284 -0.258754
0.25030 6.94292 7.84186 0.000781 0.043505 0.106218
8.28670 5.97966 3.27045 -0.191275 0.015540 -0.175948
9.35687 1.35117 1.85770 -0.270824 -0.237605 -0.251986
6.24385 7.45807 9.28050 0.072829 0.104285 0.096997
5.01156 4.66193 1.06019 1.918746 -0.451172 3.391626
2.02152 0.82745 3.47547 0.318533 0.302682 0.017010
2.41461 1.69361 1.11143 0.099930 -0.341493 0.112906
3.59494 3.30491 9.44180 0.063449 -0.691663 -0.564499
5.51298 4.02863 6.46892 0.496164 -0.199379 0.506626
6.03197 8.09251 1.57269 -0.013639 0.011623 0.062867
6.24586 6.59201 5.59374 -0.013513 0.081348 -0.053768
4.25296 0.42887 8.50663 0.011125 -0.046894 -0.058069
5.18174 1.66132 0.75417 0.105896 -0.028267 0.202824
8.15737 7.60800 3.39990 -0.071881 -0.393801 -0.046476
6.03246 2.43034 8.58599 0.050225 -0.061025 -0.102360
5.34150 1.31025 6.30814 0.048675 0.075096 -0.046971
0.51444 6.67308 9.45009 -0.064419 0.067966 0.022841
1.55615 1.44448 8.77657 0.063753 -0.100459 0.083952
1.31450 4.79008 4.35591 1.514108 -1.693086 1.201196
8.77857 6.86221 7.70074 -0.000037 -0.005129 -0.057377
1.03956 7.92544 1.49895 -0.031137 0.074996 0.021420
7.68645 2.50363 6.55809 0.000201 -0.092704 -0.061464
9.34677 2.55050 8.61857 -0.108292 -0.008012 -0.077611
6.81226 5.29040 3.05526 -0.503338 -0.388597 -0.255891
4.94129 8.22194 4.06021 0.194359 0.569336 0.160944
5.04095 8.66687 6.79199 -0.012704 -0.009171 -0.066606
9.81336 8.58663 5.27617 -0.049259 0.009396 -0.039254
3.52879 8.85039 1.96171 0.068601 -0.016056 0.038684
5.78972 0.19528 2.79848 0.107496 0.296185 0.079175
0.79746 5.79511 6.77038 0.019424 -0.030631 -0.049488
9.98057 3.50533 6.15599 0.024292 -0.003946 0.027311
8.99087 5.49584 4.70818 -0.236962 0.172256 -0.376352
2.75895 2.72649 5.15784 -1.144980 1.265507 -0.234777
9.81259 0.73321 0.36515 -0.062453 -0.056948 0.040591
3.83469 6.11232 9.44645 -0.679460 0.187159 -0.154974
8.63704 8.20641 0.47059 0.099619 -0.098942 0.019174
3.20457 10.10852 5.75195 -0.034068 0.224438 -0.086605
1.21239 8.32858 7.38097 -0.020166 0.022228 -0.033437
5.59999 2.84855 3.20372 -0.982868 0.635673 0.252560
7.77227 2.02471 1.63001 -0.196231 -0.031199 0.096341
0.77010 0.87154 5.93685 -0.009363 0.039574 -0.012076
3.76164 4.92047 4.92228 -1.420717 0.406252 0.231318
6.81747 10.05075 9.55219 0.001472 -0.022728 0.024844
9.31197 0.15051 3.23927 0.019677 0.025688 0.034302
1.19641 3.96141 0.11164 0.669273 -0.221543 -0.301392
9.30719 10.01945 7.87831 -0.007030 0.002651 -0.024989
4.04487 5.54396 3.62733 -0.300877 -0.549488 0.288173
7.18784 9.40822 5.28769 0.058051 0.031874 -0.008376
9.35614 5.65740 1.77512 -0.106937 -0.044108 0.137683
2.51897 4.10726 4.80021 0.604335 -0.758430 0.214373
2.92293 6.34319 9.03761 -0.054829 0.112417 -0.087378
9.05666 9.14643 0.39287 0.006621 0.005415 -0.013766
3.18865 9.22330 5.23620 -0.035493 0.089999 -0.041977
1.99519 7.96913 6.82685 0.003547 0.017028 -0.006155
5.06325 2.49903 4.01148 0.079294 0.229629 -0.216625
7.73917 2.69952 0.85383 -0.009008 0.006916 0.019251
0.10279 1.64266 6.00027 0.000243 -0.004435 -0.014044
7.00016 9.70728 8.52464 -0.001768 0.004606 0.007963
9.35279 0.89403 4.06618 0.024976 0.014905 0.020827
0.86457 4.53683 9.40013 0.321176 0.154685 0.179606
8.44332 0.41327 7.49619 -0.002016 -0.000401 -0.002920
4.49075 6.52232 3.81722 -0.043347 -0.292231 -0.422570
7.56577 9.57939 6.29815 0.006162 0.010879 -0.001445
0.04856 5.06124 2.12485 0.133841 0.034961 -0.106672
7.68063 0.50103 9.83631 -0.007622 -0.012955 -0.011894
0.19946 9.96189 3.23790 0.001665 -0.048527 -0.024133
0.27602 3.73514 0.68889 0.685158 0.535980 0.294937
8.95754 9.15978 8.45525 -0.000099 0.005397 0.000113
3.10004 5.69442 3.08686 -0.068038 0.226323 -0.668557
6.70952 0.17009 4.94768 -0.003763 0.010959 0.010490
8.76842 5.02403 1.08631 0.046282 0.002409 0.023049
3.63111 5.67307 5.63251 -0.043619 -0.541006 -0.384025
-----------------------------------------------------------------------------------
total drift: -0.018871 -0.018119 -0.019057
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -626.5719873279 eV
energy without entropy= -626.5162991799 energy(sigma->0) = -626.55342461
d Force = 0.9464177E+00[ 0.119E+00, 0.177E+01] d Energy = 0.1083246E+01-0.137E+00
d Force = 0.1365543E+02[ 0.585E+01, 0.215E+02] d Ewald = 0.1442657E+02-0.771E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.4513814E+00 (-0.2957708E+02)
number of electron 378.9999871 magnetization
augmentation part 18.6662678 magnetization
free energy = -0.626120606387E+03 energy without entropy= -0.626064865543E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 4528
total energy-change (2. order) :-0.7348717E+00 (-0.1020977E+01)
number of electron 378.9999870 magnetization
augmentation part 18.6945594 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8743
0.8743
free energy = -0.626855478095E+03 energy without entropy= -0.626799809887E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 4512
total energy-change (2. order) : 0.1648837E+00 (-0.3734544E-01)
number of electron 378.9999871 magnetization
augmentation part 18.6623495 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3637
0.9909 1.7365
free energy = -0.626690594358E+03 energy without entropy= -0.626635012242E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
eigenvalue-minimisations : 4424
total energy-change (2. order) : 0.4245672E-01 (-0.3448665E-01)
number of electron 378.9999872 magnetization
augmentation part 18.6381415 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2551
1.8648 0.9503 0.9503
free energy = -0.626648137640E+03 energy without entropy= -0.626592615617E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
eigenvalue-minimisations : 5000
total energy-change (2. order) : 0.2646415E-02 (-0.6458210E-02)
number of electron 378.9999871 magnetization
augmentation part 18.6413311 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2982
2.3714 1.0613 1.0613 0.6988
free energy = -0.626645491225E+03 energy without entropy= -0.626589978936E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 6) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) :-0.9556282E-04 (-0.1848117E-02)
number of electron 378.9999871 magnetization
augmentation part 18.6423090 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2554
2.4330 0.9147 0.9147 1.0074 1.0074
free energy = -0.626645586788E+03 energy without entropy= -0.626590077049E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 7) ---------------------------------------
eigenvalue-minimisations : 4688
total energy-change (2. order) : 0.4666124E-03 (-0.1744729E-03)
number of electron 378.9999871 magnetization
augmentation part 18.6428923 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3137
2.5532 1.2543 1.2543 1.0557 1.0557 0.7089
free energy = -0.626645120175E+03 energy without entropy= -0.626589608223E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 8) ---------------------------------------
eigenvalue-minimisations : 4496
total energy-change (2. order) : 0.7832166E-04 (-0.1780580E-03)
number of electron 378.9999871 magnetization
augmentation part 18.6426852 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3210
2.6404 1.5082 1.5082 0.9388 0.9388 0.8996 0.8128
free energy = -0.626645041854E+03 energy without entropy= -0.626589530521E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 9) ---------------------------------------
eigenvalue-minimisations : 5592
total energy-change (2. order) : 0.9281785E-04 (-0.3200276E-04)
number of electron 378.9999871 magnetization
augmentation part 18.6429423 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3042
2.7488 1.9861 0.9727 0.9727 1.0419 0.9964 0.9964 0.7187
free energy = -0.626644949036E+03 energy without entropy= -0.626589439039E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 10) ---------------------------------------
eigenvalue-minimisations : 4592
total energy-change (2. order) : 0.9943447E-05 (-0.1996670E-04)
number of electron 378.9999871 magnetization
augmentation part 18.6429283 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3545
2.8980 2.2165 1.2509 1.2509 0.9677 0.9677 0.7663 0.9362 0.9362
free energy = -0.626644939092E+03 energy without entropy= -0.626589428991E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 11) ---------------------------------------
eigenvalue-minimisations : 3504
total energy-change (2. order) :-0.3237838E-06 (-0.1987891E-05)
number of electron 378.9999871 magnetization
augmentation part 18.6429283 magnetization
free energy = -0.626644939416E+03 energy without entropy= -0.626589429621E+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 -86.9207 2 -84.9290 3 -87.1665 4 -85.9730 5 -86.4381
6 -86.4210 7 -86.5697 8 -85.7674 9 -86.5582 10 -87.0789
11 -87.1069 12 -86.2016 13 -86.5238 14 -85.8960 15 -86.5897
16 -86.5207 17 -86.2862 18 -86.7984 19 -85.8700 20 -86.7550
21 -85.8943 22 -86.9776 23 -86.7171 24 -86.7340 25 -86.1763
26 -73.0895 27 -71.8521 28 -72.7053 29 -72.3566 30 -72.8532
31 -73.0551 32 -72.6835 33 -73.1420 34 -72.9760 35 -72.5219
36 -72.5266 37 -72.6664 38 -73.0206 39 -72.6869 40 -72.5195
41 -72.6685 42 -72.1944 43 -72.6609 44 -72.6145 45 -72.6268
46 -72.8062 47 -72.9799 48 -73.2659 49 -72.2477 50 -72.5730
51 -72.8672 52 -72.8133 53 -72.7102 54 -72.9287 55 -73.1136
56 -72.9294 57 -65.7505 58 -64.7942 59 -65.1280 60 -64.8500
61 -64.5867 62 -65.2040 63 -64.6843 64 -64.3649 65 -50.0604
66 -50.1331 67 -50.4290 68 -49.9916 69 -50.4031 70 -49.9143
71 -50.1573 72 -30.1248 73 -36.7629 74 -35.6241 75 -36.0668
76 -35.8753 77 -35.6853 78 -35.9828 79 -35.6706 80 -34.5473
81 -34.4886 82 -34.1202 83 -34.4647 84 -33.6799 85 -34.4368
86 -34.1589 87 -34.4208 88 -34.3589 89 -34.1998 90 -34.2941
91 -33.4227 92 -34.2301 93 -34.1897 94 -35.8354
E-fermi : 4.2396 XC(G=0): -9.0732 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.3260 2.00000
2 -18.0243 2.00000
3 -17.9864 2.00000
4 -17.7361 2.00000
5 -17.6788 2.00000
6 -17.6211 2.00000
7 -17.5568 2.00000
8 -17.4558 2.00000
9 -17.4172 2.00000
10 -17.3547 2.00000
11 -17.2412 2.00000
12 -17.1370 2.00000
13 -17.0078 2.00000
14 -16.9314 2.00000
15 -16.9148 2.00000
16 -16.8513 2.00000
17 -16.8076 2.00000
18 -16.7493 2.00000
19 -16.7400 2.00000
20 -16.6426 2.00000
21 -16.6189 2.00000
22 -16.5805 2.00000
23 -16.4998 2.00000
24 -16.4175 2.00000
25 -16.3814 2.00000
26 -16.3379 2.00000
27 -16.3042 2.00000
28 -16.2189 2.00000
29 -16.1477 2.00000
30 -15.9322 2.00000
31 -15.3185 2.00000
32 -13.8568 2.00000
33 -13.7488 2.00000
34 -13.5453 2.00000
35 -13.2027 2.00000
36 -13.0024 2.00000
37 -12.9363 2.00000
38 -12.6882 2.00000
39 -12.5548 2.00000
40 -10.0515 2.00000
41 -9.9872 2.00000
42 -9.5268 2.00000
43 -9.4921 2.00000
44 -9.2663 2.00000
45 -8.8963 2.00000
46 -8.0784 2.00000
47 -7.6316 2.00000
48 -7.3042 2.00000
49 -7.0886 2.00000
50 -6.8666 2.00000
51 -6.7858 2.00000
52 -6.7178 2.00000
53 -6.6301 2.00000
54 -6.5037 2.00000
55 -6.4154 2.00000
56 -6.2803 2.00000
57 -6.0092 2.00000
58 -5.8517 2.00000
59 -5.7074 2.00000
60 -5.6218 2.00000
61 -5.4466 2.00000
62 -5.4264 2.00000
63 -5.2264 2.00000
64 -5.0988 2.00000
65 -4.9748 2.00000
66 -4.9022 2.00000
67 -4.7897 2.00000
68 -4.7084 2.00000
69 -4.6699 2.00000
70 -4.5498 2.00000
71 -4.5068 2.00000
72 -4.4113 2.00000
73 -4.3640 2.00000
74 -4.1866 2.00000
75 -4.1364 2.00000
76 -4.1048 2.00000
77 -4.0467 2.00000
78 -3.9645 2.00000
79 -3.8726 2.00000
80 -3.8010 2.00000
81 -3.7673 2.00000
82 -3.6977 2.00000
83 -3.6325 2.00000
84 -3.5846 2.00000
85 -3.5347 2.00000
86 -3.4541 2.00000
87 -3.3958 2.00000
88 -3.3693 2.00000
89 -3.2843 2.00000
90 -3.2446 2.00000
91 -3.1978 2.00000
92 -3.0775 2.00000
93 -3.0412 2.00000
94 -3.0024 2.00000
95 -2.9555 2.00000
96 -2.8455 2.00000
97 -2.8008 2.00000
98 -2.7359 2.00000
99 -2.6682 2.00000
100 -2.6441 2.00000
101 -2.5825 2.00000
102 -2.5075 2.00000
103 -2.4697 2.00000
104 -2.4126 2.00000
105 -2.3354 2.00000
106 -2.3058 2.00000
107 -2.2228 2.00000
108 -2.1810 2.00000
109 -2.1286 2.00000
110 -2.1086 2.00000
111 -2.0589 2.00000
112 -1.9085 2.00000
113 -1.8537 2.00000
114 -1.7732 2.00000
115 -1.7519 2.00000
116 -1.7386 2.00000
117 -1.6932 2.00000
118 -1.6134 2.00000
119 -1.5922 2.00000
120 -1.5121 2.00000
121 -1.5009 2.00000
122 -1.3942 2.00000
123 -1.3697 2.00000
124 -1.3551 2.00000
125 -1.3121 2.00000
126 -1.2661 2.00000
127 -1.2434 2.00000
128 -1.1902 2.00000
129 -1.1002 2.00000
130 -1.0269 2.00000
131 -1.0167 2.00000
132 -0.9940 2.00000
133 -0.9420 2.00000
134 -0.8721 2.00000
135 -0.8094 2.00000
136 -0.7905 2.00000
137 -0.7500 2.00000
138 -0.7423 2.00000
139 -0.6734 2.00000
140 -0.6379 2.00000
141 -0.5776 2.00000
142 -0.5332 2.00000
143 -0.5011 2.00000
144 -0.4706 2.00000
145 -0.4163 2.00000
146 -0.3875 2.00000
147 -0.3643 2.00000
148 -0.3365 2.00000
149 -0.3032 2.00000
150 -0.2890 2.00000
151 -0.2553 2.00000
152 -0.2074 2.00000
153 -0.1467 2.00000
154 -0.0671 2.00000
155 -0.0415 2.00000
156 0.0103 2.00000
157 0.0410 2.00000
158 0.0835 2.00000
159 0.1371 2.00000
160 0.1413 2.00000
161 0.2030 2.00000
162 0.2227 2.00000
163 0.2914 2.00000
164 0.3323 2.00000
165 0.3584 2.00000
166 0.3814 2.00000
167 0.4482 2.00000
168 0.5227 2.00000
169 0.5706 2.00000
170 0.6202 2.00000
171 0.6535 2.00000
172 0.7405 2.00000
173 0.8031 2.00000
174 0.8382 2.00000
175 0.9577 2.00000
176 1.0195 2.00000
177 1.1145 2.00000
178 1.1930 2.00000
179 1.2773 2.00000
180 1.4731 2.00000
181 1.5579 2.00000
182 1.6620 2.00000
183 1.7199 2.00000
184 1.8752 2.00000
185 2.0095 2.00000
186 2.4411 2.00000
187 2.6024 2.00000
188 3.3747 2.00000
189 3.5063 2.00000
190 4.2391 1.00400
191 4.9736 -0.00000
192 5.5257 -0.00000
193 6.1695 -0.00000
194 6.2578 -0.00000
195 6.7082 -0.00000
196 7.0176 -0.00000
197 7.1075 -0.00000
198 7.2237 -0.00000
199 7.4534 -0.00000
200 7.5478 -0.00000
201 7.7046 -0.00000
202 7.8877 -0.00000
203 7.9777 -0.00000
204 8.1306 -0.00000
205 8.1990 -0.00000
206 8.2442 -0.00000
207 8.2835 -0.00000
208 8.3445 -0.00000
209 8.4965 -0.00000
210 8.5879 -0.00000
211 8.6298 -0.00000
212 8.7236 -0.00000
213 8.7527 -0.00000
214 8.8393 -0.00000
215 8.8542 -0.00000
216 8.9862 -0.00000
217 9.0107 -0.00000
218 9.0341 -0.00000
219 9.1183 -0.00000
220 9.1583 -0.00000
221 9.2746 -0.00000
222 9.3422 -0.00000
223 9.3741 -0.00000
224 9.4123 -0.00000
225 9.5040 -0.00000
226 9.5236 -0.00000
227 9.6285 0.00000
228 9.7416 0.00000
229 9.8042 0.00000
230 9.8422 0.00000
231 9.9134 0.00000
232 9.9314 0.00000
233 9.9788 0.00000
234 10.0377 0.00000
235 10.0648 0.00000
236 10.1356 0.00000
237 10.2407 0.00000
238 10.2823 0.00000
239 10.3908 0.00000
240 10.4333 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.3177 2.00000
2 -18.0405 2.00000
3 -17.9839 2.00000
4 -17.7365 2.00000
5 -17.6839 2.00000
6 -17.6378 2.00000
7 -17.5404 2.00000
8 -17.4306 2.00000
9 -17.3959 2.00000
10 -17.3744 2.00000
11 -17.2743 2.00000
12 -17.1065 2.00000
13 -17.0145 2.00000
14 -16.9295 2.00000
15 -16.9072 2.00000
16 -16.8685 2.00000
17 -16.7957 2.00000
18 -16.7539 2.00000
19 -16.7386 2.00000
20 -16.6466 2.00000
21 -16.6096 2.00000
22 -16.6004 2.00000
23 -16.4938 2.00000
24 -16.4245 2.00000
25 -16.3992 2.00000
26 -16.3209 2.00000
27 -16.2866 2.00000
28 -16.2197 2.00000
29 -16.1501 2.00000
30 -15.9339 2.00000
31 -15.3187 2.00000
32 -13.8559 2.00000
33 -13.7495 2.00000
34 -13.5449 2.00000
35 -13.2023 2.00000
36 -13.0032 2.00000
37 -12.9402 2.00000
38 -12.6873 2.00000
39 -12.5547 2.00000
40 -10.0554 2.00000
41 -9.9877 2.00000
42 -9.5310 2.00000
43 -9.4883 2.00000
44 -9.2576 2.00000
45 -8.8990 2.00000
46 -8.0628 2.00000
47 -7.5915 2.00000
48 -7.3067 2.00000
49 -7.1365 2.00000
50 -6.9095 2.00000
51 -6.7773 2.00000
52 -6.6904 2.00000
53 -6.6344 2.00000
54 -6.5073 2.00000
55 -6.3202 2.00000
56 -6.2805 2.00000
57 -6.0726 2.00000
58 -5.9397 2.00000
59 -5.7336 2.00000
60 -5.6030 2.00000
61 -5.4657 2.00000
62 -5.3797 2.00000
63 -5.2898 2.00000
64 -5.1303 2.00000
65 -4.9388 2.00000
66 -4.9172 2.00000
67 -4.7792 2.00000
68 -4.6646 2.00000
69 -4.6081 2.00000
70 -4.5575 2.00000
71 -4.4648 2.00000
72 -4.3927 2.00000
73 -4.3201 2.00000
74 -4.1804 2.00000
75 -4.1572 2.00000
76 -4.1222 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
18.821 26.261 0.009 0.015 -0.003 0.017 0.028 -0.005
26.261 36.647 0.013 0.021 -0.003 0.024 0.040 -0.006
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0.015 0.021 -0.002 4.226 0.002 -0.005 7.879 0.003
-0.003 -0.003 -0.001 0.002 4.232 -0.001 0.003 7.890
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0.028 0.040 -0.005 7.879 0.003 -0.009 14.700 0.006
-0.005 -0.006 -0.001 0.003 7.890 -0.003 0.006 14.718
total augmentation occupancy for first ion, spin component: 1
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-0.327 0.206 -0.648 0.050 -1.544 0.233 0.003 0.503
------------------------ 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 -4124.38839 -3970.85705 -3820.52013 433.19598 -324.65194 264.89999
Hartree 2683.47343 2629.55997 2781.99772 65.98093 -199.58116 92.25643
E(xc) -1640.83408 -1640.37341 -1640.92715 0.46734 -0.54737 0.59135
Local -3820.55145 -3866.27816 -4188.58674 -465.17480 508.11378 -333.16184
n-local -105.74258 -98.98274 -100.36472 15.10979 -3.11521 -0.36445
augment 90.37119 88.19495 86.27669 -3.04615 -0.34887 -1.06156
Kinetic 6441.99902 6388.36186 6406.11934 -57.18580 22.41172 -30.55607
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.7048204 7.0030813 1.3726787 -10.6527054 2.2809459 -7.3961575
in kB 2.6044025 10.6983949 2.0969996 -16.2738151 3.4845319 -11.2988856
external PRESSURE = 5.1332657 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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-.376E+02 0.293E+02 -.901E+01 0.419E+02 -.322E+02 0.107E+02 -.428E+01 0.293E+01 -.168E+01 -.307E-03 0.424E-03 -.612E-03
-.288E+02 -.222E+02 -.105E+02 0.331E+02 0.252E+02 0.119E+02 -.431E+01 -.306E+01 -.145E+01 0.870E-03 -.356E-03 -.778E-03
-.346E+02 0.162E+02 0.775E+01 0.397E+02 -.178E+02 -.772E+01 -.505E+01 0.165E+01 -.615E-01 -.193E-03 -.289E-03 -.561E-04
0.354E+02 -.463E+01 -.299E+02 -.386E+02 0.434E+01 0.327E+02 0.429E+01 0.843E+00 -.258E+01 -.372E-03 0.618E-03 -.702E-03
0.106E+02 0.307E+02 -.187E+02 -.124E+02 -.351E+02 0.216E+02 0.182E+01 0.437E+01 -.290E+01 0.624E-03 -.440E-03 0.243E-04
0.449E+02 -.150E+02 0.383E+02 -.486E+02 0.157E+02 -.411E+02 0.424E+01 -.861E+00 0.241E+01 -.919E-03 0.195E-03 -.627E-03
0.338E+01 -.453E+02 0.162E+02 -.580E+01 0.500E+02 -.180E+02 0.241E+01 -.474E+01 0.172E+01 0.897E-03 -.438E-03 0.956E-03
0.207E+02 0.344E+02 0.293E+02 -.235E+02 -.374E+02 -.327E+02 0.283E+01 0.302E+01 0.335E+01 0.891E-03 0.454E-03 -.658E-03
0.138E+02 -.560E+02 -.596E+02 -.146E+02 0.633E+02 0.669E+02 0.332E+00 -.583E+01 -.571E+01 -.393E-03 0.862E-03 0.183E-02
-----------------------------------------------------------------------------------------------
0.716E+02 -.112E+03 -.602E+02 -.302E-13 0.568E-13 0.142E-13 -.717E+02 0.112E+03 0.602E+02 0.136E-01 -.879E-02 -.641E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.17863 6.55600 8.51114 0.055840 -0.119894 0.337163
7.99926 5.41709 8.32553 -0.072288 0.046056 -0.034622
3.55834 4.64837 0.13174 2.001497 0.356728 2.613981
2.12489 8.24213 2.70962 0.239319 -0.003069 0.174904
6.94524 8.42375 0.24807 0.028713 0.003497 0.215108
6.27272 5.45560 6.79096 0.162013 0.396542 0.045800
2.18279 1.17452 5.08228 0.300550 0.582011 0.040584
5.43985 4.53602 2.82160 -3.902835 -0.488105 -2.115584
5.47925 1.11840 9.41565 -0.027047 -0.024227 0.260251
0.13975 4.97015 5.49327 1.035894 -0.394036 -0.692820
4.43065 0.06584 6.91267 -0.118380 -0.011658 -0.365907
2.18828 2.54013 9.86872 0.301886 -2.345305 -0.284773
10.10750 1.13474 8.94427 -0.044517 -0.132951 -0.035254
8.59256 8.93655 4.22143 -0.162469 -0.216209 -0.163316
6.11636 1.65432 2.09840 -0.459972 0.932313 0.956014
9.96251 7.10083 0.75439 -0.220029 0.254663 0.036597
8.81642 3.44736 7.34701 -0.038244 0.072199 -0.245782
6.11602 2.58468 6.97135 0.288631 -0.601500 -0.075893
1.52851 2.09002 2.44520 -0.248251 -0.055520 -0.021815
5.88442 8.17921 5.42539 -0.185439 0.075961 -0.246640
0.25585 9.49424 6.52907 0.017701 0.055436 -0.075281
5.04568 8.91712 2.55691 0.218691 0.269764 0.450492
0.25015 6.94530 7.84806 -0.042626 -0.035185 -0.394878
8.27386 5.97712 3.26029 -0.084182 0.018355 -0.016509
9.34291 1.34029 1.84609 -0.186895 -0.123805 0.072908
6.24623 7.46204 9.28446 -0.322396 -0.233649 -0.208162
5.07915 4.64752 1.13237 -2.411106 -0.148832 -0.564420
2.03613 0.84164 3.47599 0.161710 0.458409 -0.097278
2.41981 1.67733 1.11653 -0.041042 0.273909 -0.632096
3.60235 3.27686 9.41780 0.049956 -0.846153 -0.913983
5.53769 4.01893 6.49436 -0.074056 0.065817 0.068863
6.03105 8.09280 1.57531 0.195137 -0.004879 -0.164161
6.24497 6.59659 5.59212 0.036337 -0.185128 0.128197
4.25327 0.42686 8.50422 0.029038 0.036431 0.182200
5.18589 1.66053 0.76174 -0.226871 -0.146579 -0.628071
8.15492 7.59410 3.39890 -0.080570 0.124835 0.116609
6.03440 2.42738 8.58263 0.028885 -0.099191 0.266046
5.34320 1.31265 6.30639 0.012688 0.055678 0.064355
0.51176 6.67625 9.44933 0.101581 -0.130598 0.176314
1.55919 1.43923 8.77939 0.251938 0.414023 0.427538
1.39132 4.70946 4.40965 -1.850197 -0.172927 0.648054
8.77842 6.86175 7.69831 0.062400 0.015986 -0.024681
1.03849 7.92921 1.50015 -0.116726 -0.037406 -0.188138
7.68743 2.49972 6.55585 0.078732 -0.078172 0.006603
9.34199 2.55040 8.61499 0.048406 -0.113428 0.178285
6.78558 5.27124 3.04052 3.984456 1.861360 0.692447
4.95026 8.24879 4.06805 0.219662 0.488093 0.040947
5.04017 8.66647 6.78911 -0.069148 0.108455 0.149345
9.81143 8.58725 5.27492 0.077147 -0.001762 0.085635
3.53289 8.84970 1.96325 -0.350356 -0.056693 -0.076040
5.79421 0.20637 2.80178 -0.010548 0.041110 -0.050633
0.79905 5.79332 6.76833 -0.120579 0.174163 0.108089
9.98225 3.50541 6.15730 -0.238348 -0.038344 0.192697
8.98354 5.50256 4.69444 0.209653 -0.137535 -0.200032
2.70530 2.79168 5.14654 -0.439848 -2.995226 0.561278
9.81009 0.73073 0.36671 -0.016116 -0.089470 -0.294822
3.80426 6.11785 9.44351 0.199346 -0.302944 0.300627
8.64049 8.20287 0.47096 0.228607 -0.148326 0.036779
3.20331 10.11843 5.74841 -0.067607 0.384144 -0.035888
1.21170 8.32937 7.37949 0.007266 -0.058807 0.055157
5.55455 2.88425 3.20904 0.546097 -1.024988 -0.840523
7.76446 2.02290 1.63367 -0.048191 0.131934 -0.105808
0.76987 0.87308 5.93640 -0.061931 0.036692 0.036133
3.69011 4.94169 4.93802 0.994171 -0.858494 -1.781933
6.81735 10.04976 9.55324 -0.033522 0.051873 -0.021448
9.31337 0.15226 3.24077 0.013253 -0.043826 -0.035163
1.23037 3.94792 0.09482 -0.171548 1.282715 0.229207
9.30696 10.01953 7.87723 0.043989 0.086221 0.075641
4.03817 5.51548 3.63775 0.119790 -0.157798 0.017881
7.18998 9.40965 5.28733 0.219068 0.128093 0.062002
9.35241 5.65640 1.78093 0.054475 -0.200070 -0.058108
2.55018 4.07045 4.80917 0.126696 1.232699 0.368141
2.92020 6.34778 9.03434 -1.006241 0.609896 -0.637381
9.05685 9.14655 0.39227 -0.001102 -0.097578 -0.006742
3.18698 9.22709 5.23413 -0.024367 0.280395 -0.009359
1.99526 7.97003 6.82655 0.003177 0.009032 -0.014595
5.06583 2.50962 4.00262 -0.406720 -0.048182 0.616517
7.73898 2.69983 0.85474 -0.043840 -0.056450 0.113589
0.10281 1.64244 5.99957 -0.088647 0.040859 0.005158
7.00005 9.70753 8.52496 -0.001815 0.005218 0.012287
9.35392 0.89465 4.06704 0.019641 0.039856 0.016585
0.87938 4.54451 9.40884 0.285688 0.098310 -0.024212
8.44322 0.41328 7.49601 -0.003689 0.005806 -0.008136
4.48873 6.50866 3.79724 -0.287833 -0.507018 -0.166394
7.56599 9.57985 6.29813 0.057760 0.043935 0.007475
0.05486 5.06290 2.11975 0.016523 0.036994 -0.004369
7.68032 0.50044 9.83584 -0.004639 -0.004408 -0.015814
0.19941 9.95959 3.23683 0.031886 -0.033141 -0.028669
0.30574 3.75989 0.70388 1.108726 0.556980 0.131972
8.95754 9.16004 8.45530 0.004934 0.021494 0.006007
3.09173 5.70649 3.05448 0.565175 -0.133217 -0.334679
6.70938 0.17066 4.94813 -0.014471 0.003725 -0.005556
8.77030 5.02400 1.08752 0.034986 -0.026546 -0.041421
3.63030 5.64371 5.61069 -0.452473 1.500560 1.599331
-----------------------------------------------------------------------------------
total drift: -0.022069 0.003906 -0.013850
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -626.6449394161 eV
energy without entropy= -626.5894296212 energy(sigma->0) = -626.62643615
d Force = 0.1710871E+00[-0.199E+01, 0.233E+01] d Energy = 0.7295209E-01 0.981E-01
d Force =-0.3273674E+02[-0.455E+02,-0.200E+02] d Ewald =-0.3295483E+02 0.218E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.072952 1 .order -0.171087 -2.333111 1.990936
(g-gl).g = 0.330E+01 g.g = 0.281E+01 gl.gl = 0.258E+02
g(Force) = 0.281E+01 g(Stress)= 0.000E+00 ortho =-0.491E+00
gamma = 0.12795
trial = 0.84863
opt step = 0.42901 (harmonic = 0.45789) maximal distance =0.06014833
next E = -627.149035 (d E = -0.57705)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.3920165E+00 (-0.7222148E+01)
number of electron 378.9999968 magnetization
augmentation part 18.6198447 magnetization
free energy = -0.627036955627E+03 energy without entropy= -0.626981447542E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 2) ---------------------------------------
eigenvalue-minimisations : 4528
total energy-change (2. order) :-0.1504242E+00 (-0.2283183E+00)
number of electron 378.9999966 magnetization
augmentation part 18.6284544 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8819
0.8819
free energy = -0.627187379838E+03 energy without entropy= -0.627131771845E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 3) ---------------------------------------
eigenvalue-minimisations : 4512
total energy-change (2. order) : 0.3676936E-01 (-0.9200849E-02)
number of electron 378.9999967 magnetization
augmentation part 18.6213004 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2764
1.0680 1.4848
free energy = -0.627150610483E+03 energy without entropy= -0.627094983622E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 4) ---------------------------------------
eigenvalue-minimisations : 4424
total energy-change (2. order) : 0.9645038E-02 (-0.7733154E-02)
number of electron 378.9999967 magnetization
augmentation part 18.6177667 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2328
1.8052 0.9466 0.9466
free energy = -0.627140965445E+03 energy without entropy= -0.627085340140E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 5) ---------------------------------------
eigenvalue-minimisations : 5112
total energy-change (2. order) : 0.9610493E-03 (-0.1222328E-02)
number of electron 378.9999967 magnetization
augmentation part 18.6205169 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3407
2.4466 1.0829 1.0829 0.7503
free energy = -0.627140004396E+03 energy without entropy= -0.627084367838E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 6) ---------------------------------------
eigenvalue-minimisations : 4448
total energy-change (2. order) :-0.1457290E-03 (-0.5067955E-03)
number of electron 378.9999967 magnetization
augmentation part 18.6204131 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2758
2.4539 1.0316 1.0316 0.9309 0.9309
free energy = -0.627140150125E+03 energy without entropy= -0.627084508498E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 7) ---------------------------------------
eigenvalue-minimisations : 4760
total energy-change (2. order) : 0.1442199E-03 (-0.6943567E-04)
number of electron 378.9999967 magnetization
augmentation part 18.6210711 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3050
2.5326 1.2611 1.2611 1.0406 1.0406 0.6937
free energy = -0.627140005905E+03 energy without entropy= -0.627084366655E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 8) ---------------------------------------
eigenvalue-minimisations : 4504
total energy-change (2. order) : 0.2360163E-04 (-0.5152790E-04)
number of electron 378.9999967 magnetization
augmentation part 18.6210532 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3090
2.5748 1.4892 1.4892 0.9460 0.9460 0.9109 0.8070
free energy = -0.627139982304E+03 energy without entropy= -0.627084344322E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 9) ---------------------------------------
eigenvalue-minimisations : 4632
total energy-change (2. order) : 0.1649720E-04 (-0.5482212E-05)
number of electron 378.9999967 magnetization
augmentation part 18.6209031 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3113
2.7156 1.9881 0.9850 0.9850 1.1072 1.0002 1.0002 0.7089
free energy = -0.627139965806E+03 energy without entropy= -0.627084326797E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 10) ---------------------------------------
eigenvalue-minimisations : 4192
total energy-change (2. order) : 0.1557233E-05 (-0.4287988E-05)
number of electron 378.9999967 magnetization
augmentation part 18.6209031 magnetization
free energy = -0.627139964249E+03 energy without entropy= -0.627084324924E+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 -86.8549 2 -84.9099 3 -86.9888 4 -85.9749 5 -86.4365
6 -86.3824 7 -86.5219 8 -86.1866 9 -86.5240 10 -87.0303
11 -87.1134 12 -86.0878 13 -86.4933 14 -85.8600 15 -86.6539
16 -86.4528 17 -86.2749 18 -86.8058 19 -85.8902 20 -86.7914
21 -85.8683 22 -87.0304 23 -86.6733 24 -86.6094 25 -86.1786
26 -73.0739 27 -72.4119 28 -72.7160 29 -72.3466 30 -72.6468
31 -72.9853 32 -72.6994 33 -73.1382 34 -72.9477 35 -72.5230
36 -72.4926 37 -72.6211 38 -73.0360 39 -72.5792 40 -72.5026
41 -72.8501 42 -72.1704 43 -72.6014 44 -72.6142 45 -72.5745
46 -72.5325 47 -73.0996 48 -73.2671 49 -72.2223 50 -72.5915
51 -72.9439 52 -72.8134 53 -72.7203 54 -72.8514 55 -73.0860
56 -72.8942 57 -65.6558 58 -64.7861 59 -65.1623 60 -64.8211
61 -64.7963 62 -65.1970 63 -64.6600 64 -64.5767 65 -50.0485
66 -50.1137 67 -50.2147 68 -49.9748 69 -50.6196 70 -49.9187
71 -50.0566 72 -30.5117 73 -36.5224 74 -35.6261 75 -36.1322
76 -35.8562 77 -35.7158 78 -35.9859 79 -35.6501 80 -34.5378
81 -34.4702 82 -33.8777 83 -34.4533 84 -33.9356 85 -34.4278
86 -34.0641 87 -34.4062 88 -34.3460 89 -34.0172 90 -34.2804
91 -33.7369 92 -34.2381 93 -34.0921 94 -35.5724
E-fermi : 4.2021 XC(G=0): -9.0764 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.3057 2.00000
2 -18.0440 2.00000
3 -17.9954 2.00000
4 -17.7033 2.00000
5 -17.5939 2.00000
6 -17.5708 2.00000
7 -17.4917 2.00000
8 -17.4258 2.00000
9 -17.3450 2.00000
10 -17.2462 2.00000
11 -17.1728 2.00000
12 -17.1146 2.00000
13 -17.0221 2.00000
14 -16.9168 2.00000
15 -16.8528 2.00000
16 -16.7944 2.00000
17 -16.7632 2.00000
18 -16.7193 2.00000
19 -16.6836 2.00000
20 -16.6158 2.00000
21 -16.5864 2.00000
22 -16.5410 2.00000
23 -16.4809 2.00000
24 -16.4059 2.00000
25 -16.3733 2.00000
26 -16.3203 2.00000
27 -16.2745 2.00000
28 -16.1940 2.00000
29 -16.1443 2.00000
30 -15.9914 2.00000
31 -15.8924 2.00000
32 -13.8725 2.00000
33 -13.7138 2.00000
34 -13.5722 2.00000
35 -13.2308 2.00000
36 -12.9924 2.00000
37 -12.9435 2.00000
38 -12.6903 2.00000
39 -12.6791 2.00000
40 -10.0366 2.00000
41 -9.9731 2.00000
42 -9.4895 2.00000
43 -9.3990 2.00000
44 -9.2469 2.00000
45 -8.6070 2.00000
46 -8.2772 2.00000
47 -7.6338 2.00000
48 -7.2682 2.00000
49 -7.0530 2.00000
50 -6.8614 2.00000
51 -6.7611 2.00000
52 -6.6837 2.00000
53 -6.5830 2.00000
54 -6.4674 2.00000
55 -6.4033 2.00000
56 -6.2613 2.00000
57 -6.0362 2.00000
58 -5.8322 2.00000
59 -5.7415 2.00000
60 -5.5982 2.00000
61 -5.4534 2.00000
62 -5.3954 2.00000
63 -5.2105 2.00000
64 -5.0439 2.00000
65 -4.9375 2.00000
66 -4.8878 2.00000
67 -4.7608 2.00000
68 -4.7072 2.00000
69 -4.6619 2.00000
70 -4.5379 2.00000
71 -4.4993 2.00000
72 -4.3892 2.00000
73 -4.3712 2.00000
74 -4.1861 2.00000
75 -4.0974 2.00000
76 -4.0844 2.00000
77 -4.0235 2.00000
78 -3.9574 2.00000
79 -3.8491 2.00000
80 -3.7830 2.00000
81 -3.7468 2.00000
82 -3.6798 2.00000
83 -3.6179 2.00000
84 -3.5799 2.00000
85 -3.4890 2.00000
86 -3.4433 2.00000
87 -3.3990 2.00000
88 -3.3464 2.00000
89 -3.2909 2.00000
90 -3.2345 2.00000
91 -3.2062 2.00000
92 -3.0869 2.00000
93 -3.0733 2.00000
94 -2.9951 2.00000
95 -2.9358 2.00000
96 -2.8907 2.00000
97 -2.8404 2.00000
98 -2.7132 2.00000
99 -2.6658 2.00000
100 -2.6315 2.00000
101 -2.5766 2.00000
102 -2.5444 2.00000
103 -2.4836 2.00000
104 -2.3896 2.00000
105 -2.3356 2.00000
106 -2.2853 2.00000
107 -2.2243 2.00000
108 -2.1821 2.00000
109 -2.1126 2.00000
110 -2.0810 2.00000
111 -2.0659 2.00000
112 -1.8892 2.00000
113 -1.8288 2.00000
114 -1.8041 2.00000
115 -1.7619 2.00000
116 -1.7377 2.00000
117 -1.6622 2.00000
118 -1.6546 2.00000
119 -1.5770 2.00000
120 -1.5050 2.00000
121 -1.4785 2.00000
122 -1.3925 2.00000
123 -1.3619 2.00000
124 -1.3369 2.00000
125 -1.3040 2.00000
126 -1.2530 2.00000
127 -1.2448 2.00000
128 -1.1883 2.00000
129 -1.0701 2.00000
130 -1.0289 2.00000
131 -1.0049 2.00000
132 -0.9853 2.00000
133 -0.9320 2.00000
134 -0.8864 2.00000
135 -0.8071 2.00000
136 -0.7819 2.00000
137 -0.7416 2.00000
138 -0.7023 2.00000
139 -0.6461 2.00000
140 -0.6222 2.00000
141 -0.5677 2.00000
142 -0.5244 2.00000
143 -0.4917 2.00000
144 -0.4656 2.00000
145 -0.4301 2.00000
146 -0.3706 2.00000
147 -0.3474 2.00000
148 -0.3297 2.00000
149 -0.2840 2.00000
150 -0.2605 2.00000
151 -0.2212 2.00000
152 -0.2030 2.00000
153 -0.1856 2.00000
154 -0.0809 2.00000
155 -0.0482 2.00000
156 -0.0227 2.00000
157 0.0357 2.00000
158 0.0772 2.00000
159 0.1083 2.00000
160 0.1402 2.00000
161 0.1703 2.00000
162 0.2201 2.00000
163 0.2952 2.00000
164 0.3357 2.00000
165 0.3471 2.00000
166 0.4044 2.00000
167 0.4553 2.00000
168 0.5337 2.00000
169 0.6005 2.00000
170 0.6377 2.00000
171 0.6651 2.00000
172 0.7488 2.00000
173 0.7609 2.00000
174 0.8757 2.00000
175 0.9504 2.00000
176 0.9946 2.00000
177 1.0647 2.00000
178 1.0926 2.00000
179 1.2473 2.00000
180 1.4658 2.00000
181 1.5735 2.00000
182 1.6782 2.00000
183 1.8063 2.00000
184 1.8847 2.00000
185 2.0300 2.00000
186 2.4285 2.00000
187 2.6192 2.00000
188 3.1644 2.00000
189 3.5077 2.00001
190 4.2000 1.01762
191 5.0218 -0.00000
192 5.5529 -0.00000
193 6.1910 -0.00000
194 6.2597 -0.00000
195 6.6850 -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 -4150.03613 -4006.79666 -3778.39911 428.86709 -330.42523 295.69255
Hartree 2664.44630 2617.71612 2795.80518 67.26529 -204.54311 107.81172
E(xc) -1640.30315 -1639.88331 -1640.39803 0.50467 -0.54548 0.58973
Local -3776.35532 -3823.74858 -4242.08926 -463.40149 518.85811 -378.76090
n-local -105.66843 -98.55956 -98.26132 13.87432 -3.01391 0.50040
augment 90.43758 88.22478 86.13803 -2.97206 -0.30585 -1.17108
Kinetic 6439.51850 6387.03510 6400.63049 -55.89966 22.18673 -32.33864
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.5829958 1.3655660 0.8036458 -11.7618438 2.2112504 -7.6762066
in kB -0.8906250 2.0861337 1.2277053 -17.9682121 3.3780602 -11.7267080
external PRESSURE = 0.8077380 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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0.143E+02 -.312E+02 0.243E+02 -.191E+02 0.285E+02 -.281E+02 0.482E+01 0.264E+01 0.375E+01 -.126E-02 0.110E-02 0.395E-03
0.171E+02 -.828E+02 -.555E+02 -.153E+02 0.820E+02 0.555E+02 -.153E+01 0.123E+01 -.331E-01 0.256E-02 -.193E-02 0.208E-02
0.455E+01 0.218E+02 -.433E+01 -.211E+01 -.225E+02 0.340E+01 -.242E+01 0.783E+00 0.961E+00 -.145E-02 0.877E-03 -.124E-02
0.438E+02 -.377E+02 0.899E+02 -.414E+02 0.389E+02 -.944E+02 -.247E+01 -.159E+01 0.463E+01 0.175E-02 -.269E-03 -.548E-03
-.305E+02 -.411E+02 -.729E+01 0.318E+02 0.399E+02 0.514E+01 -.114E+01 0.124E+01 0.218E+01 -.284E-02 0.148E-02 -.250E-02
-.291E+02 0.574E+02 0.217E+02 0.288E+02 -.549E+02 -.208E+02 0.332E+00 -.267E+01 -.854E+00 -.178E-02 -.314E-03 0.218E-02
0.169E+01 -.165E+02 0.115E+02 0.561E+00 0.190E+02 -.105E+02 -.194E+01 -.240E+01 -.631E+00 0.376E-02 -.188E-02 -.939E-03
0.492E+02 -.208E+02 0.241E+02 -.562E+02 0.229E+02 -.272E+02 0.653E+01 -.175E+01 0.274E+01 0.728E-03 -.979E-04 0.161E-03
-.272E+02 -.384E+02 -.750E+00 0.300E+02 0.445E+02 0.278E+00 -.279E+01 -.618E+01 0.460E+00 -.441E-03 0.422E-03 0.623E-03
0.168E+02 0.632E+02 0.292E+02 -.169E+02 -.690E+02 -.328E+02 0.859E-01 0.601E+01 0.352E+01 0.606E-03 0.147E-03 -.839E-03
-.614E+02 0.268E+02 0.269E+02 0.668E+02 -.292E+02 -.306E+02 -.541E+01 0.234E+01 0.369E+01 0.704E-03 0.196E-03 -.101E-02
0.254E+02 0.189E+02 -.424E+02 -.291E+02 -.214E+02 0.483E+02 0.358E+01 0.256E+01 -.571E+01 -.145E-03 -.109E-03 -.579E-03
-.914E+01 -.586E+02 0.385E+02 0.896E+01 0.631E+02 -.436E+02 0.161E+00 -.454E+01 0.518E+01 -.962E-03 -.314E-03 0.758E-03
0.378E+02 -.352E+02 0.828E+01 -.423E+02 0.407E+02 -.788E+01 0.450E+01 -.547E+01 -.406E+00 0.240E-03 -.207E-03 -.806E-03
-.822E+01 0.164E+02 0.396E+02 0.914E+01 -.181E+02 -.445E+02 -.917E+00 0.169E+01 0.499E+01 -.602E-03 0.316E-03 -.481E-04
0.672E+01 -.431E+02 -.226E+02 -.647E+01 0.465E+02 0.265E+02 -.230E+00 -.341E+01 -.384E+01 -.344E-03 0.836E-04 -.266E-03
0.900E+01 -.216E+02 0.236E+02 -.105E+02 0.248E+02 -.278E+02 0.184E+01 -.300E+01 0.430E+01 0.374E-03 -.533E-03 0.431E-03
0.320E+02 -.129E+02 0.171E+02 -.363E+02 0.157E+02 -.190E+02 0.428E+01 -.281E+01 0.190E+01 -.637E-03 0.813E-04 -.464E-03
0.597E+01 -.237E+02 0.394E+01 -.384E+01 0.285E+02 -.330E+01 -.230E+01 -.514E+01 -.932E+00 0.283E-04 -.345E-03 -.292E-03
-.152E+02 -.898E+01 -.376E+02 0.171E+02 0.987E+01 0.426E+02 -.190E+01 -.857E+00 -.502E+01 -.745E-03 0.256E-03 -.768E-03
-.373E+02 0.296E+02 -.881E+01 0.417E+02 -.325E+02 0.105E+02 -.428E+01 0.296E+01 -.171E+01 0.552E-04 -.243E-03 0.518E-03
-.288E+02 -.222E+02 -.105E+02 0.331E+02 0.253E+02 0.119E+02 -.431E+01 -.306E+01 -.145E+01 -.725E-03 0.280E-03 0.635E-03
-.344E+02 0.161E+02 0.775E+01 0.395E+02 -.178E+02 -.771E+01 -.505E+01 0.164E+01 -.678E-01 0.340E-03 0.271E-03 0.149E-03
0.355E+02 -.413E+01 -.297E+02 -.390E+02 0.373E+01 0.325E+02 0.437E+01 0.949E+00 -.258E+01 0.243E-03 -.585E-03 0.550E-03
0.106E+02 0.307E+02 -.186E+02 -.124E+02 -.351E+02 0.216E+02 0.182E+01 0.437E+01 -.290E+01 -.510E-03 0.369E-03 -.109E-03
0.460E+02 -.145E+02 0.380E+02 -.503E+02 0.154E+02 -.410E+02 0.450E+01 -.812E+00 0.247E+01 0.107E-02 0.126E-04 0.546E-03
0.336E+01 -.453E+02 0.162E+02 -.576E+01 0.500E+02 -.179E+02 0.240E+01 -.474E+01 0.172E+01 -.768E-03 0.360E-03 -.830E-03
0.210E+02 0.344E+02 0.292E+02 -.238E+02 -.374E+02 -.326E+02 0.284E+01 0.302E+01 0.334E+01 -.821E-03 -.315E-03 0.603E-03
0.163E+02 -.533E+02 -.572E+02 -.171E+02 0.589E+02 0.628E+02 0.542E+00 -.522E+01 -.511E+01 0.214E-03 -.233E-04 -.119E-02
-----------------------------------------------------------------------------------------------
0.745E+02 -.112E+03 -.561E+02 -.263E-12 0.711E-14 -.291E-12 -.745E+02 0.112E+03 0.561E+02 -.792E-02 0.542E-02 0.436E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.18234 6.55867 8.50703 -0.086847 -0.141009 0.284207
8.00074 5.41610 8.32582 -0.067374 0.040879 -0.024726
3.62879 4.65908 0.17027 0.383058 -0.075019 1.150726
2.12826 8.24382 2.71075 0.058130 -0.031396 0.060619
6.94425 8.42403 0.24892 0.024111 -0.009058 0.082650
6.27255 5.46066 6.79351 0.093641 0.107120 -0.010127
2.18853 1.16357 5.08493 0.046360 0.550084 -0.033044
5.38102 4.52611 2.80247 -0.485042 0.342737 -1.561024
5.48012 1.11702 9.41626 -0.037780 0.021899 0.125303
0.14134 4.97089 5.49381 0.563819 -0.227203 -0.384754
4.43034 0.06486 6.90969 -0.057230 0.011628 -0.109399
2.19118 2.52285 9.86578 0.081711 -0.777992 -0.096080
10.10327 1.13179 8.94446 0.079676 -0.003099 -0.026277
8.59075 8.93462 4.21976 -0.037495 -0.055295 -0.039560
6.11930 1.65236 2.10537 -0.309977 0.534085 0.312178
9.95557 7.10485 0.75297 0.034041 0.052808 0.029389
8.81719 3.44860 7.34525 -0.026460 0.016698 -0.081773
6.11382 2.58644 6.96647 0.201214 -0.363830 0.096445
1.53456 2.08784 2.45232 -0.262700 0.013059 -0.172635
5.87942 8.17457 5.41973 0.004080 0.144676 -0.006692
0.25579 9.49497 6.52733 0.011928 0.010772 0.005585
5.04779 8.91527 2.56298 0.063697 0.161842 0.102871
0.25022 6.94412 7.84499 -0.020444 -0.000359 -0.145718
8.28021 5.97837 3.26532 -0.155700 0.006768 -0.095403
9.34981 1.34567 1.85183 -0.232809 -0.181621 -0.088887
6.24506 7.46008 9.28250 -0.130123 -0.067868 -0.059388
5.04573 4.65465 1.09668 -1.185419 -0.286468 0.796498
2.02890 0.83462 3.47573 0.239884 0.378529 -0.041277
2.41724 1.68538 1.11401 0.029210 -0.026651 -0.276655
3.59869 3.29073 9.42967 0.055077 -0.794037 -0.767756
5.52547 4.02373 6.48178 0.209924 -0.065283 0.284644
6.03151 8.09266 1.57402 0.092727 0.004195 -0.054024
6.24541 6.59433 5.59292 0.011746 -0.054188 0.041330
4.25312 0.42786 8.50541 0.019701 -0.004799 0.061757
5.18383 1.66092 0.75800 -0.056071 -0.088809 -0.211244
8.15613 7.60097 3.39939 -0.073070 -0.126436 0.040100
6.03344 2.42884 8.58429 0.039918 -0.079123 0.079546
5.34236 1.31146 6.30725 0.029059 0.065060 0.008854
0.51309 6.67468 9.44971 0.018468 -0.030140 0.098951
1.55769 1.44183 8.77799 0.163250 0.164593 0.265338
1.35334 4.74933 4.38308 -0.053111 -1.002363 0.969706
8.77850 6.86198 7.69952 0.031977 0.006171 -0.040776
1.03902 7.92734 1.49956 -0.072979 0.018095 -0.083855
7.68695 2.50166 6.55696 0.041032 -0.084835 -0.026781
9.34435 2.55045 8.61676 -0.028560 -0.060691 0.051356
6.79878 5.28071 3.04781 1.330101 0.498864 0.152745
4.94582 8.23552 4.06417 0.207056 0.528036 0.099611
5.04056 8.66667 6.79053 -0.041163 0.050831 0.042421
9.81238 8.58695 5.27554 0.015203 0.004770 0.024355
3.53086 8.85004 1.96249 -0.144259 -0.037059 -0.018880
5.79199 0.20089 2.80015 0.046600 0.165118 0.013425
0.79826 5.79420 6.76934 -0.053336 0.076737 0.033489
9.98142 3.50537 6.15665 -0.110342 -0.021261 0.113080
8.98716 5.49924 4.70124 -0.000397 0.015411 -0.287816
2.73183 2.75945 5.15212 -0.832608 -0.560009 0.073862
9.81133 0.73196 0.36594 -0.039093 -0.071009 -0.129522
3.81931 6.11512 9.44496 -0.246011 -0.031124 0.049175
8.63878 8.20462 0.47078 0.167182 -0.124646 0.027893
3.20393 10.11353 5.75016 -0.052470 0.312028 -0.062762
1.21205 8.32898 7.38022 -0.005644 -0.018203 0.011375
5.57702 2.86660 3.20641 -0.178174 -0.247371 -0.315632
7.76832 2.02380 1.63186 -0.120894 0.052180 -0.006963
0.76998 0.87232 5.93663 -0.036389 0.036592 0.013775
3.72548 4.93120 4.93023 -0.212753 -0.171342 -0.661575
6.81741 10.05025 9.55272 -0.016132 0.014637 0.000639
9.31268 0.15140 3.24003 0.017104 -0.009999 -0.000665
1.21358 3.95459 0.10314 0.284309 0.485096 -0.041053
9.30707 10.01949 7.87776 0.019177 0.045369 0.026788
4.04148 5.52956 3.63260 -0.083979 -0.368730 0.132150
7.18892 9.40894 5.28751 0.138519 0.080152 0.028223
9.35425 5.65690 1.77805 -0.025790 -0.121244 0.040356
2.53475 4.08865 4.80474 0.311067 0.030229 0.356243
2.92155 6.34551 9.03595 -0.518186 0.354939 -0.355482
9.05676 9.14649 0.39256 0.002490 -0.046809 -0.010245
3.18781 9.22521 5.23515 -0.029634 0.187450 -0.025512
1.99523 7.96958 6.82670 0.003169 0.013338 -0.010496
5.06456 2.50438 4.00700 -0.170506 0.103533 0.187729
7.73907 2.69968 0.85429 -0.026011 -0.025330 0.066682
0.10280 1.64255 5.99991 -0.044272 0.018943 -0.004780
7.00010 9.70741 8.52480 -0.001505 0.005212 0.009882
9.35336 0.89434 4.06661 0.022504 0.027737 0.018289
0.87206 4.54071 9.40453 0.308454 0.129279 0.076393
8.44327 0.41328 7.49610 -0.002460 0.002864 -0.005692
4.48973 6.51541 3.80712 -0.169159 -0.405302 -0.293597
7.56588 9.57962 6.29814 0.032358 0.027854 0.002827
0.05174 5.06208 2.12227 0.074562 0.036632 -0.055177
7.68048 0.50073 9.83607 -0.006110 -0.008312 -0.013939
0.19943 9.96072 3.23736 0.017332 -0.040247 -0.026480
0.29105 3.74765 0.69647 0.901043 0.550360 0.217178
8.95754 9.15991 8.45527 0.002641 0.014089 0.002886
3.09584 5.70052 3.07049 0.269262 0.044106 -0.500326
6.70945 0.17038 4.94790 -0.009040 0.007693 0.002058
8.76937 5.02402 1.08692 0.041182 -0.011770 -0.009129
3.63070 5.65823 5.62148 -0.283251 0.385564 0.501997
-----------------------------------------------------------------------------------
total drift: -0.038632 -0.034630 -0.003183
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -627.1399642491 eV
energy without entropy= -627.0843249242 energy(sigma->0) = -627.12141781
d Force = 0.4919561E+00[-0.550E-03, 0.984E+00] d Energy = 0.4950248E+00-0.307E-02
d Force = 0.1944820E+02[ 0.164E+02, 0.225E+02] d Ewald = 0.1946628E+02-0.181E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.1572463E+00 (-0.1219846E+02)
number of electron 378.9999831 magnetization
augmentation part 18.6575756 magnetization
free energy = -0.627297212086E+03 energy without entropy= -0.627241482576E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 2) ---------------------------------------
eigenvalue-minimisations : 4496
total energy-change (2. order) :-0.2742561E+00 (-0.3252982E+00)
number of electron 378.9999830 magnetization
augmentation part 18.6771177 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9123
0.9123
free energy = -0.627571468235E+03 energy without entropy= -0.627515745475E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 3) ---------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) : 0.3478141E-01 (-0.7227291E-02)
number of electron 378.9999831 magnetization
augmentation part 18.6609064 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3778
1.0291 1.7264
free energy = -0.627536686821E+03 energy without entropy= -0.627480977968E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 4) ---------------------------------------
eigenvalue-minimisations : 4448
total energy-change (2. order) : 0.1051968E-01 (-0.5981656E-02)
number of electron 378.9999831 magnetization
augmentation part 18.6571957 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2858
1.7787 1.0394 1.0394
free energy = -0.627526167145E+03 energy without entropy= -0.627470463960E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 5) ---------------------------------------
eigenvalue-minimisations : 4632
total energy-change (2. order) :-0.1326995E-03 (-0.1177155E-02)
number of electron 378.9999831 magnetization
augmentation part 18.6575123 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3107
2.2748 1.0913 1.0913 0.7856
free energy = -0.627526299845E+03 energy without entropy= -0.627470593886E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 6) ---------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) :-0.1777640E-03 (-0.2676194E-03)
number of electron 378.9999831 magnetization
augmentation part 18.6569188 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2645
2.2450 1.0223 1.0223 1.0164 1.0164
free energy = -0.627526477609E+03 energy without entropy= -0.627470771387E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 7) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) : 0.7024903E-04 (-0.2792042E-04)
number of electron 378.9999831 magnetization
augmentation part 18.6575808 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3446
2.4481 1.1243 1.1243 1.3054 1.3054 0.7604
free energy = -0.627526407360E+03 energy without entropy= -0.627470700583E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 8) ---------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) : 0.4824018E-05 (-0.2456986E-04)
number of electron 378.9999831 magnetization
augmentation part 18.6576758 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3350
2.6262 1.5125 1.5125 0.9635 0.9635 0.8833 0.8833
free energy = -0.627526402536E+03 energy without entropy= -0.627470695452E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 9) ---------------------------------------
eigenvalue-minimisations : 4648
total energy-change (2. order) : 0.1536995E-04 (-0.5551148E-05)
number of electron 378.9999831 magnetization
augmentation part 18.6576205 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2818
2.6701 1.7405 0.9884 0.9884 1.2902 0.9443 0.9443 0.6880
free energy = -0.627526387166E+03 energy without entropy= -0.627470679832E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 10) ---------------------------------------
eigenvalue-minimisations : 3576
total energy-change (2. order) :-0.6909941E-06 (-0.3782337E-05)
number of electron 378.9999831 magnetization
augmentation part 18.6576205 magnetization
free energy = -0.627526387857E+03 energy without entropy= -0.627470680375E+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 -86.8220 2 -84.8867 3 -87.2131 4 -85.9927 5 -86.4410
6 -86.3446 7 -86.4623 8 -86.3020 9 -86.4648 10 -87.0307
11 -87.0798 12 -86.0108 13 -86.5149 14 -85.8509 15 -86.6139
16 -86.3815 17 -86.2435 18 -86.7519 19 -85.8947 20 -86.7810
21 -85.8397 22 -87.0624 23 -86.6435 24 -86.3919 25 -86.1975
26 -73.0669 27 -72.8277 28 -72.6816 29 -72.3574 30 -72.4839
31 -72.9318 32 -72.7317 33 -73.1152 34 -72.8847 35 -72.5183
36 -72.4244 37 -72.5950 38 -73.0371 39 -72.5342 40 -72.5761
41 -72.9909 42 -72.1416 43 -72.5931 44 -72.6043 45 -72.5610
46 -72.6538 47 -73.1005 48 -73.2422 49 -72.1909 50 -72.6125
51 -72.8888 52 -72.7691 53 -72.6661 54 -72.7232 55 -73.2136
56 -72.9213 57 -65.6842 58 -64.7585 59 -65.0984 60 -64.8096
61 -64.8133 62 -65.2012 63 -64.6031 64 -64.7199 65 -50.0165
66 -50.1306 67 -50.3067 68 -49.9563 69 -50.7189 70 -49.9018
71 -49.9760 72 -30.4883 73 -36.4033 74 -35.6003 75 -36.0376
76 -35.8450 77 -35.7206 78 -36.0263 79 -35.6013 80 -34.5033
81 -34.4609 82 -34.0221 83 -34.4310 84 -33.9922 85 -34.4355
86 -34.0368 87 -34.3783 88 -34.3494 89 -34.1347 90 -34.2518
91 -33.6941 92 -34.2251 93 -34.0602 94 -35.4193
E-fermi : 4.2086 XC(G=0): -9.0736 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.3014 2.00000
2 -18.1519 2.00000
3 -18.0216 2.00000
4 -17.7050 2.00000
5 -17.6614 2.00000
6 -17.5992 2.00000
7 -17.4919 2.00000
8 -17.4185 2.00000
9 -17.3411 2.00000
10 -17.2128 2.00000
11 -17.2003 2.00000
12 -17.0787 2.00000
13 -17.0643 2.00000
14 -16.9346 2.00000
15 -16.8811 2.00000
16 -16.8054 2.00000
17 -16.7568 2.00000
18 -16.7528 2.00000
19 -16.7075 2.00000
20 -16.6271 2.00000
21 -16.5931 2.00000
22 -16.5673 2.00000
23 -16.4670 2.00000
24 -16.3786 2.00000
25 -16.3676 2.00000
26 -16.3317 2.00000
27 -16.2823 2.00000
28 -16.2084 2.00000
29 -16.1696 2.00000
30 -16.1557 2.00000
31 -15.8615 2.00000
32 -14.0903 2.00000
33 -13.6424 2.00000
34 -13.4987 2.00000
35 -13.2500 2.00000
36 -12.9672 2.00000
37 -12.9101 2.00000
38 -12.6969 2.00000
39 -12.6194 2.00000
40 -10.0151 2.00000
41 -9.9629 2.00000
42 -9.4761 2.00000
43 -9.3533 2.00000
44 -9.2281 2.00000
45 -8.6696 2.00000
46 -8.3673 2.00000
47 -7.6185 2.00000
48 -7.2713 2.00000
49 -7.0368 2.00000
50 -6.9483 2.00000
51 -6.8011 2.00000
52 -6.7203 2.00000
53 -6.6302 2.00000
54 -6.4982 2.00000
55 -6.3976 2.00000
56 -6.2667 2.00000
57 -6.0870 2.00000
58 -5.8551 2.00000
59 -5.7588 2.00000
60 -5.6046 2.00000
61 -5.4979 2.00000
62 -5.4229 2.00000
63 -5.2219 2.00000
64 -5.0652 2.00000
65 -4.9100 2.00000
66 -4.8702 2.00000
67 -4.7799 2.00000
68 -4.7000 2.00000
69 -4.6926 2.00000
70 -4.5406 2.00000
71 -4.5142 2.00000
72 -4.4511 2.00000
73 -4.3669 2.00000
74 -4.2252 2.00000
75 -4.0942 2.00000
76 -4.0797 2.00000
77 -4.0337 2.00000
78 -3.9886 2.00000
79 -3.8246 2.00000
80 -3.7516 2.00000
81 -3.7420 2.00000
82 -3.6635 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 -4119.41531 -4029.04967 -3758.10568 417.13892 -310.99658 267.27180
Hartree 2688.94918 2610.42422 2804.93510 52.88558 -193.72087 88.44747
E(xc) -1640.84687 -1640.37826 -1641.02031 0.44396 -0.55028 0.58263
Local -3831.13586 -3795.58315 -4269.39358 -435.69644 488.58843 -330.44542
n-local -106.35527 -100.88667 -97.41019 14.72182 -2.22743 0.16835
augment 90.67990 88.55626 86.26661 -3.03294 -0.44115 -1.15349
Kinetic 6442.53841 6390.60835 6401.83559 -56.50576 20.64056 -32.98955
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.7918479 1.0687318 4.4852080 -10.0448669 1.2926836 -8.1182173
in kB 2.7373518 1.6326692 6.8519162 -15.3452386 1.9747936 -12.4019543
external PRESSURE = 3.7406457 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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0.104E+03 0.309E+02 0.121E+03 -.113E+03 -.236E+02 -.145E+03 0.887E+01 -.729E+01 0.232E+02 0.148E-02 -.258E-02 0.704E-03
-.281E+02 -.498E+02 -.579E+02 0.357E+02 0.495E+02 0.755E+02 -.754E+01 0.407E+00 -.176E+02 -.245E-02 0.693E-03 -.214E-02
-.158E+03 0.424E+01 -.378E+02 0.179E+03 -.967E+01 0.411E+02 -.209E+02 0.537E+01 -.354E+01 0.262E-02 -.247E-02 -.106E-02
-.336E+02 0.635E+02 0.459E+02 0.467E+02 -.867E+02 -.535E+02 -.131E+02 0.233E+02 0.765E+01 0.151E-02 0.344E-02 -.178E-02
0.282E+01 0.471E+02 0.269E+02 -.167E+02 -.451E+02 -.166E+02 0.146E+02 -.231E+01 -.101E+02 0.561E-03 -.198E-02 -.175E-02
-.371E+02 0.577E+01 -.437E+02 0.517E+02 -.862E+01 0.532E+02 -.147E+02 0.260E+01 -.926E+01 0.373E-02 0.451E-02 -.357E-02
-.354E+02 0.411E+02 -.649E+02 0.392E+02 -.573E+02 0.680E+02 -.387E+01 0.162E+02 -.320E+01 0.907E-03 0.237E-02 0.327E-02
0.498E+02 -.595E+02 -.268E+01 -.437E+02 0.650E+02 0.130E+02 -.663E+01 -.582E+01 -.101E+02 0.185E-02 -.250E-02 0.379E-02
-.189E+02 0.391E+02 -.104E+02 0.159E+02 -.473E+02 0.118E+02 0.293E+01 0.825E+01 -.147E+01 -.132E-02 -.184E-02 0.227E-02
0.455E+02 0.498E+02 0.758E+00 -.477E+02 -.453E+02 0.282E+01 0.220E+01 -.436E+01 -.370E+01 0.821E-03 -.572E-03 -.303E-02
-.125E+03 -.472E+01 -.658E+02 0.127E+03 0.152E+02 0.823E+02 -.222E+01 -.104E+02 -.166E+02 0.917E-03 -.252E-02 0.206E-04
-.258E+02 -.140E+02 -.450E+02 0.327E+02 0.175E+02 0.438E+02 -.710E+01 -.314E+01 0.115E+01 -.656E-03 0.388E-02 -.849E-03
-.639E+02 -.854E+02 -.480E+02 0.644E+02 0.814E+02 0.568E+02 -.664E+00 0.398E+01 -.872E+01 -.164E-02 0.317E-02 0.117E-02
0.157E+02 -.113E+02 0.593E+01 -.110E+02 0.786E+01 -.291E+01 -.459E+01 0.350E+01 -.307E+01 0.139E-02 0.107E-02 -.208E-02
-.109E+02 -.337E+02 -.741E+02 0.257E+02 0.189E+02 0.819E+02 -.141E+02 0.157E+02 -.699E+01 0.206E-02 0.899E-03 -.243E-02
-.280E+01 0.173E+02 -.520E+01 -.405E+00 -.177E+02 0.789E+01 0.321E+01 0.412E+00 -.267E+01 -.844E-03 -.286E-03 0.267E-02
0.138E+02 -.308E+02 0.243E+02 -.186E+02 0.281E+02 -.279E+02 0.478E+01 0.261E+01 0.362E+01 0.318E-03 0.649E-03 -.187E-02
0.160E+02 -.816E+02 -.544E+02 -.143E+02 0.802E+02 0.541E+02 -.890E+00 0.133E+01 0.453E+00 0.101E-02 0.982E-03 0.214E-02
0.462E+01 0.224E+02 -.446E+01 -.222E+01 -.231E+02 0.353E+01 -.236E+01 0.753E+00 0.955E+00 0.231E-03 0.950E-04 0.125E-02
0.392E+02 -.403E+02 0.904E+02 -.365E+02 0.413E+02 -.955E+02 -.250E+01 -.973E+00 0.442E+01 0.102E-02 -.785E-05 -.218E-02
-.307E+02 -.407E+02 -.721E+01 0.320E+02 0.396E+02 0.503E+01 -.126E+01 0.120E+01 0.219E+01 -.149E-02 -.992E-03 -.242E-02
-.308E+02 0.575E+02 0.224E+02 0.302E+02 -.548E+02 -.213E+02 0.686E+00 -.264E+01 -.120E+01 0.362E-03 -.112E-02 -.468E-04
-.828E+01 -.175E+02 0.907E+01 0.103E+02 0.197E+02 -.820E+01 -.224E+01 -.258E+01 -.528E+00 0.175E-02 0.177E-02 -.156E-02
0.467E+02 -.207E+02 0.241E+02 -.531E+02 0.226E+02 -.269E+02 0.623E+01 -.177E+01 0.272E+01 0.918E-04 -.592E-03 0.482E-03
-.266E+02 -.384E+02 -.684E+00 0.294E+02 0.445E+02 0.195E+00 -.273E+01 -.618E+01 0.472E+00 -.767E-04 -.237E-03 0.517E-03
0.168E+02 0.633E+02 0.289E+02 -.169E+02 -.689E+02 -.323E+02 0.747E-01 0.594E+01 0.344E+01 0.174E-03 -.320E-03 -.802E-03
-.615E+02 0.267E+02 0.271E+02 0.669E+02 -.290E+02 -.308E+02 -.540E+01 0.233E+01 0.369E+01 0.270E-03 -.714E-03 -.273E-03
0.244E+02 0.180E+02 -.433E+02 -.279E+02 -.202E+02 0.491E+02 0.344E+01 0.249E+01 -.572E+01 -.126E-03 0.903E-03 -.643E-03
-.951E+01 -.589E+02 0.387E+02 0.937E+01 0.635E+02 -.440E+02 0.125E+00 -.458E+01 0.524E+01 -.418E-03 0.637E-03 0.656E-03
0.382E+02 -.347E+02 0.820E+01 -.429E+02 0.402E+02 -.779E+01 0.451E+01 -.548E+01 -.399E+00 0.220E-03 0.578E-03 -.342E-03
-.825E+01 0.167E+02 0.395E+02 0.916E+01 -.184E+02 -.445E+02 -.919E+00 0.169E+01 0.499E+01 -.256E-03 -.164E-03 0.632E-03
0.676E+01 -.428E+02 -.223E+02 -.651E+01 0.462E+02 0.262E+02 -.232E+00 -.340E+01 -.383E+01 0.798E-04 0.303E-03 -.773E-03
0.962E+01 -.217E+02 0.241E+02 -.113E+02 0.251E+02 -.287E+02 0.195E+01 -.309E+01 0.444E+01 0.442E-03 -.489E-05 0.551E-03
0.321E+02 -.127E+02 0.170E+02 -.363E+02 0.155E+02 -.189E+02 0.428E+01 -.280E+01 0.191E+01 0.295E-04 0.688E-04 0.290E-03
0.511E+01 -.257E+02 0.441E+01 -.293E+01 0.306E+02 -.372E+01 -.230E+01 -.519E+01 -.789E+00 -.122E-03 -.627E-03 -.688E-03
-.151E+02 -.873E+01 -.378E+02 0.170E+02 0.963E+01 0.429E+02 -.190E+01 -.850E+00 -.507E+01 -.271E-03 -.192E-03 -.288E-03
-.379E+02 0.292E+02 -.908E+01 0.422E+02 -.321E+02 0.107E+02 -.430E+01 0.292E+01 -.168E+01 0.576E-03 -.119E-03 -.423E-04
-.288E+02 -.221E+02 -.106E+02 0.331E+02 0.251E+02 0.120E+02 -.431E+01 -.306E+01 -.144E+01 -.214E-03 0.188E-03 0.725E-03
-.347E+02 0.162E+02 0.771E+01 0.398E+02 -.179E+02 -.767E+01 -.504E+01 0.165E+01 -.637E-01 0.422E-03 0.435E-05 -.461E-03
0.357E+02 -.395E+01 -.305E+02 -.394E+02 0.355E+01 0.337E+02 0.445E+01 0.944E+00 -.277E+01 0.461E-03 0.355E-03 0.388E-03
0.107E+02 0.309E+02 -.186E+02 -.125E+02 -.352E+02 0.215E+02 0.182E+01 0.437E+01 -.289E+01 -.452E-04 -.153E-03 0.461E-03
0.455E+02 -.154E+02 0.379E+02 -.493E+02 0.162E+02 -.407E+02 0.423E+01 -.907E+00 0.251E+01 0.475E-03 -.159E-03 -.446E-03
0.347E+01 -.451E+02 0.162E+02 -.588E+01 0.499E+02 -.179E+02 0.242E+01 -.472E+01 0.172E+01 -.409E-03 0.147E-03 -.830E-03
0.210E+02 0.345E+02 0.298E+02 -.238E+02 -.376E+02 -.332E+02 0.284E+01 0.302E+01 0.338E+01 -.370E-03 -.186E-03 0.227E-03
0.143E+02 -.517E+02 -.564E+02 -.148E+02 0.560E+02 0.608E+02 0.367E+00 -.471E+01 -.477E+01 0.156E-03 -.432E-03 -.706E-03
-----------------------------------------------------------------------------------------------
0.617E+02 -.112E+03 -.594E+02 -.295E-12 0.213E-13 -.142E-12 -.618E+02 0.112E+03 0.593E+02 -.698E-02 0.103E-01 -.611E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.17725 6.55211 8.51961 -0.116527 -0.228887 0.041194
7.99750 5.41811 8.32476 -0.037263 0.037235 -0.038114
3.60707 4.65086 0.19312 0.021448 -0.679699 0.005592
2.12869 8.24180 2.71242 -0.026421 -0.056689 -0.012595
6.94564 8.42355 0.25154 0.167424 -0.017773 -0.111618
6.27609 5.46203 6.79184 0.054044 0.091357 0.152488
2.18732 1.18944 5.08237 -0.210545 -0.448404 0.117440
5.39306 4.54380 2.75462 -0.063974 0.056187 0.572573
5.47828 1.11853 9.42057 -0.026084 -0.132517 -0.159433
0.16133 4.96213 5.47935 -0.592147 0.007401 0.255271
4.42839 0.06579 6.90717 -0.098071 0.078368 -0.017581
2.19272 2.50294 9.86373 0.411233 0.051680 -0.087569
10.10837 1.13318 8.94340 -0.043710 -0.039293 -0.103083
8.59029 8.93357 4.21915 -0.018005 -0.244777 -0.107133
6.10637 1.67306 2.11334 -0.151002 -0.130612 -0.047606
9.96035 7.10475 0.75478 -0.110641 -0.135981 0.051695
8.81582 3.44859 7.34313 -0.032337 0.029456 0.012218
6.12236 2.57212 6.97251 0.111806 0.009845 0.065328
1.52179 2.08943 2.44233 -0.110698 -0.091135 -0.231228
5.88212 8.18227 5.42236 0.088991 -0.054820 0.097076
0.25626 9.49500 6.52842 0.017362 0.087369 -0.071295
5.04907 8.92218 2.56369 0.086986 0.259512 -0.007111
0.24943 6.94471 7.84118 -0.018821 -0.038230 0.044345
8.27123 5.97798 3.25924 1.183999 0.393705 0.029435
9.33771 1.33623 1.84563 -0.169169 -0.116114 -0.042645
6.24086 7.45857 9.28131 -0.022038 0.064335 0.130523
5.01900 4.64045 1.14422 -1.306603 -0.073432 -0.903760
2.04143 0.85216 3.47434 0.127553 0.386288 -0.124675
2.41962 1.68030 1.10509 -0.086732 -0.105641 0.163311
3.60258 3.25438 9.39531 0.052909 0.326522 0.158035
5.53943 4.01888 6.49868 0.071600 -0.073059 0.126554
6.03470 8.09289 1.57268 -0.097894 0.042785 0.159669
6.24562 6.59348 5.59403 -0.076014 0.163073 -0.054639
4.25392 0.42717 8.50709 0.029906 -0.033189 -0.039805
5.18281 1.65745 0.75211 -0.059520 0.075313 0.211378
8.15282 7.59281 3.40062 -0.036696 0.404287 0.143602
6.03540 2.42518 8.58638 0.133716 -0.088563 0.147318
5.34386 1.31447 6.30714 -0.062563 -0.118996 -0.046022
0.51309 6.67437 9.45317 0.046196 -0.037966 -0.147507
1.56448 1.44658 8.78849 -0.255132 -0.283893 -0.178541
1.37071 4.69206 4.43237 -0.361357 -0.370867 -0.026309
8.77964 6.86209 7.69740 -0.025955 0.006565 -0.005755
1.03606 7.92896 1.49677 0.138361 0.108958 0.092418
7.68871 2.49754 6.55541 0.165740 -0.127912 -0.037519
9.34210 2.54819 8.61775 0.030091 -0.018693 0.051820
6.84113 5.29430 3.04974 -0.972640 -0.598788 -0.331719
4.95572 8.26175 4.06982 0.033581 0.263620 -0.015691
5.03884 8.66844 6.79137 -0.032368 0.074012 -0.001154
9.81246 8.58728 5.27612 0.010133 0.002539 0.002973
3.52657 8.84850 1.96218 0.055235 -0.028034 0.029043
5.79484 0.20977 2.80147 -0.010957 0.139814 -0.071521
0.79670 5.79658 6.77006 -0.031770 -0.074428 -0.190201
9.97777 3.50461 6.16115 -0.065995 0.095441 0.033478
8.98530 5.50150 4.68716 0.725173 -0.296495 0.166398
2.68762 2.75519 5.15201 -0.117152 -0.239905 0.316550
9.80926 0.72872 0.36155 -0.042312 -0.062579 -0.073940
3.80258 6.11536 9.44604 -0.484241 -0.298767 0.215257
8.64582 8.19913 0.47190 -0.105404 0.040783 -0.014645
3.20168 10.12753 5.74696 -0.032872 0.200693 -0.122318
1.21166 8.32851 7.38027 0.034825 0.008778 0.011925
5.55901 2.86645 3.19611 -0.222852 0.451022 -0.114862
7.76190 2.02527 1.63252 -0.160520 0.017793 0.083483
0.76858 0.87406 5.93702 0.063195 0.025625 -0.054706
3.69964 4.93022 4.90979 0.638822 0.817483 0.807722
6.81678 10.05054 9.55301 -0.001561 -0.046122 0.028686
9.31366 0.15147 3.24038 0.017433 -0.030408 0.012255
1.23261 3.96909 0.09739 0.867932 0.006674 0.111115
9.30772 10.02119 7.87848 0.038656 0.007380 0.024891
4.03670 5.50879 3.64009 0.150178 0.017806 -0.714464
7.19457 9.41226 5.28846 0.041432 0.070284 0.009383
9.35236 5.65217 1.78100 0.148067 0.070071 -0.081442
2.55408 4.08051 4.82014 -0.186926 -0.430139 0.350022
2.90175 6.35976 9.02202 -0.076744 0.149124 -0.069539
9.05690 9.14480 0.39204 0.011867 -0.095792 -0.016557
3.18629 9.23308 5.23369 -0.060718 0.367253 0.040321
1.99536 7.97030 6.82624 -0.004450 0.018531 -0.004085
5.05892 2.51086 4.01170 -0.066899 0.231963 0.061822
7.73807 2.69882 0.85698 -0.013807 0.051257 -0.041512
0.10117 1.64319 5.99956 -0.092394 0.032977 0.016130
7.00002 9.70766 8.52525 -0.009531 0.004062 0.010467
9.35448 0.89552 4.06750 0.020716 0.003251 -0.019322
0.88716 4.54741 9.40954 0.228307 0.338723 -0.218301
8.44316 0.41338 7.49584 0.018078 0.010770 0.004176
4.48298 6.49702 3.79127 -0.115527 -0.254535 -0.103800
7.56713 9.58077 6.29824 0.087085 0.057656 0.067764
0.05608 5.06385 2.11895 0.052113 0.009460 -0.018718
7.68017 0.50028 9.83544 -0.002164 -0.001456 -0.013522
0.20006 9.95866 3.23612 0.020933 -0.023875 -0.030438
0.33177 3.77418 0.70825 0.668969 0.536083 0.384604
8.95764 9.16050 8.45539 0.017481 0.035797 0.002891
3.10368 5.70518 3.04389 0.384627 -0.085245 -0.347407
6.70908 0.17081 4.94809 0.011060 0.002054 0.004214
8.77136 5.02357 1.08689 0.020611 -0.071041 -0.061039
3.62004 5.66506 5.63451 -0.180155 -0.454271 -0.292408
-----------------------------------------------------------------------------------
total drift: -0.053020 -0.044228 -0.035196
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -627.5263878568 eV
energy without entropy= -627.4706803746 energy(sigma->0) = -627.50781870
d Force = 0.3785577E+00[-0.255E-01, 0.783E+00] d Energy = 0.3864236E+00-0.787E-02
d Force =-0.2866172E+02[-0.310E+02,-0.264E+02] d Ewald =-0.2866129E+02-0.423E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.386424 1 .order -0.378558 -0.782612 0.025497
(g-gl).g = 0.785E+00 g.g = 0.102E+01 gl.gl = 0.281E+01
g(Force) = 0.102E+01 g(Stress)= 0.000E+00 ortho = 0.131E-02
gamma = 0.27922
trial = 0.76471
opt step = 0.74188 (harmonic = 0.74058) maximal distance =0.04782168
next E = -627.526768 (d E = -0.38680)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 1) ---------------------------------------
eigenvalue-minimisations : 3968
total energy-change (2. order) :-0.1865800E-03 (-0.1091570E-01)
number of electron 378.9999832 magnetization
augmentation part 18.6567121 magnetization
free energy = -0.627526573746E+03 energy without entropy= -0.627470868750E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 2) ---------------------------------------
eigenvalue-minimisations : 4496
total energy-change (2. order) :-0.2340763E-03 (-0.2837622E-03)
number of electron 378.9999832 magnetization
augmentation part 18.6566318 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9415
0.9415
free energy = -0.627526807822E+03 energy without entropy= -0.627471102337E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 3) ---------------------------------------
eigenvalue-minimisations : 4544
total energy-change (2. order) : 0.2980619E-04 (-0.5797683E-05)
number of electron 378.9999832 magnetization
augmentation part 18.6566937 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4431
1.0257 1.8605
free energy = -0.627526778016E+03 energy without entropy= -0.627471072326E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 4) ---------------------------------------
eigenvalue-minimisations : 4336
total energy-change (2. order) : 0.8781502E-05 (-0.5389720E-05)
number of electron 378.9999832 magnetization
augmentation part 18.6566937 magnetization
free energy = -0.627526769234E+03 energy without entropy= -0.627471063485E+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 -86.8230 2 -84.8873 3 -87.2068 4 -85.9924 5 -86.4406
6 -86.3456 7 -86.4639 8 -86.2998 9 -86.4662 10 -87.0304
11 -87.0800 12 -86.0134 13 -86.5136 14 -85.8506 15 -86.6157
16 -86.3836 17 -86.2441 18 -86.7530 19 -85.8946 20 -86.7809
21 -85.8396 22 -87.0617 23 -86.6439 24 -86.3992 25 -86.1969
26 -73.0669 27 -72.8168 28 -72.6822 29 -72.3575 30 -72.4879
31 -72.9325 32 -72.7307 33 -73.1155 34 -72.8859 35 -72.5187
36 -72.4264 37 -72.5955 38 -73.0365 39 -72.5352 40 -72.5741
41 -72.9869 42 -72.1421 43 -72.5935 44 -72.6043 45 -72.5608
46 -72.6511 47 -73.1003 48 -73.2424 49 -72.1912 50 -72.6120
51 -72.8905 52 -72.7700 53 -72.6675 54 -72.7265 55 -73.2115
56 -72.9203 57 -65.6832 58 -64.7591 59 -65.0996 60 -64.8092
61 -64.8135 62 -65.2013 63 -64.6042 64 -64.7160 65 -50.0170
66 -50.1298 67 -50.3041 68 -49.9561 69 -50.7168 70 -49.9018
71 -49.9788 72 -30.4896 73 -36.4073 74 -35.6006 75 -36.0395
76 -35.8442 77 -35.7219 78 -36.0254 79 -35.6018 80 -34.5036
81 -34.4608 82 -34.0183 83 -34.4304 84 -33.9921 85 -34.4342
86 -34.0379 87 -34.3784 88 -34.3490 89 -34.1319 90 -34.2515
91 -33.6972 92 -34.2246 93 -34.0614 94 -35.4243
E-fermi : 4.2082 XC(G=0): -9.0736 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.3006 2.00000
2 -18.1464 2.00000
3 -18.0215 2.00000
4 -17.7039 2.00000
5 -17.6599 2.00000
6 -17.5983 2.00000
7 -17.4920 2.00000
8 -17.4187 2.00000
9 -17.3392 2.00000
10 -17.2130 2.00000
11 -17.1992 2.00000
12 -17.0776 2.00000
13 -17.0646 2.00000
14 -16.9295 2.00000
15 -16.8817 2.00000
16 -16.8049 2.00000
17 -16.7568 2.00000
18 -16.7519 2.00000
19 -16.7076 2.00000
20 -16.6264 2.00000
21 -16.5937 2.00000
22 -16.5666 2.00000
23 -16.4674 2.00000
24 -16.3790 2.00000
25 -16.3673 2.00000
26 -16.3313 2.00000
27 -16.2815 2.00000
28 -16.2093 2.00000
29 -16.1699 2.00000
30 -16.1558 2.00000
31 -15.8621 2.00000
32 -14.0845 2.00000
33 -13.6449 2.00000
34 -13.5001 2.00000
35 -13.2499 2.00000
36 -12.9670 2.00000
37 -12.9107 2.00000
38 -12.6975 2.00000
39 -12.6205 2.00000
40 -10.0150 2.00000
41 -9.9627 2.00000
42 -9.4759 2.00000
43 -9.3549 2.00000
44 -9.2280 2.00000
45 -8.6682 2.00000
46 -8.3657 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 -4120.36580 -4028.43024 -3758.69685 417.48033 -311.57770 268.12005
Hartree 2688.18306 2610.61669 2804.63863 53.32272 -194.03388 89.04015
E(xc) -1640.82989 -1640.36285 -1641.00095 0.44590 -0.55002 0.58315
Local -3829.43844 -3796.36141 -4268.57076 -436.52675 489.48021 -331.90508
n-local -106.34550 -100.82192 -97.44806 14.69692 -2.25053 0.17006
augment 90.67400 88.54681 86.26334 -3.03097 -0.43696 -1.15369
Kinetic 6442.43921 6390.48168 6401.78062 -56.48905 20.68455 -32.97204
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.6943071 1.0464202 4.3436487 -10.1008939 1.3156810 -8.1174060
in kB 2.5883416 1.5985843 6.6356605 -15.4308294 2.0099260 -12.4007150
external PRESSURE = 3.6075288 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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0.138E+02 -.308E+02 0.243E+02 -.186E+02 0.281E+02 -.279E+02 0.478E+01 0.261E+01 0.362E+01 0.795E-04 -.431E-03 0.154E-03
0.161E+02 -.816E+02 -.544E+02 -.143E+02 0.803E+02 0.541E+02 -.909E+00 0.133E+01 0.440E+00 -.499E-03 0.136E-04 -.983E-04
0.462E+01 0.223E+02 -.446E+01 -.222E+01 -.231E+02 0.353E+01 -.236E+01 0.754E+00 0.956E+00 -.155E-04 -.228E-03 -.121E-03
0.393E+02 -.402E+02 0.904E+02 -.367E+02 0.412E+02 -.955E+02 -.250E+01 -.993E+00 0.442E+01 0.131E-02 0.174E-02 0.112E-02
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0.468E+02 -.207E+02 0.241E+02 -.531E+02 0.226E+02 -.269E+02 0.624E+01 -.177E+01 0.272E+01 0.316E-04 -.782E-04 -.114E-03
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0.960E+01 -.217E+02 0.241E+02 -.113E+02 0.251E+02 -.287E+02 0.195E+01 -.309E+01 0.444E+01 0.380E-04 0.386E-04 -.509E-04
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0.357E+02 -.396E+01 -.305E+02 -.394E+02 0.355E+01 0.336E+02 0.445E+01 0.945E+00 -.276E+01 0.516E-04 0.943E-04 0.950E-04
0.107E+02 0.309E+02 -.186E+02 -.125E+02 -.352E+02 0.215E+02 0.182E+01 0.437E+01 -.289E+01 -.351E-04 0.304E-04 -.242E-04
0.455E+02 -.154E+02 0.379E+02 -.494E+02 0.162E+02 -.407E+02 0.424E+01 -.905E+00 0.251E+01 -.763E-04 0.424E-03 -.230E-04
0.346E+01 -.451E+02 0.162E+02 -.588E+01 0.499E+02 -.179E+02 0.242E+01 -.472E+01 0.172E+01 -.441E-04 -.831E-05 -.108E-03
0.210E+02 0.345E+02 0.298E+02 -.238E+02 -.376E+02 -.332E+02 0.284E+01 0.302E+01 0.338E+01 0.385E-03 -.600E-04 -.172E-03
0.143E+02 -.518E+02 -.564E+02 -.149E+02 0.560E+02 0.609E+02 0.371E+00 -.472E+01 -.478E+01 0.342E-03 0.453E-03 0.442E-03
-----------------------------------------------------------------------------------------------
0.621E+02 -.112E+03 -.593E+02 -.542E-12 -.306E-12 0.384E-12 -.622E+02 0.112E+03 0.592E+02 -.740E-02 -.517E-02 0.545E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.17740 6.55231 8.51923 -0.115122 -0.225549 0.047803
7.99760 5.41805 8.32479 -0.037707 0.035583 -0.038359
3.60772 4.65110 0.19243 0.029426 -0.665246 0.035071
2.12867 8.24186 2.71237 -0.024140 -0.055741 -0.010539
6.94560 8.42357 0.25146 0.163934 -0.016864 -0.106406
6.27598 5.46199 6.79189 0.055675 0.092206 0.148004
2.18735 1.18867 5.08244 -0.203075 -0.415633 0.113301
5.39270 4.54327 2.75605 -0.078756 0.065606 0.495215
5.47834 1.11849 9.42044 -0.026365 -0.128029 -0.151699
0.16073 4.96239 5.47978 -0.556076 -0.000895 0.235453
4.42844 0.06576 6.90725 -0.096783 0.076454 -0.020365
2.19267 2.50354 9.86379 0.400718 0.023606 -0.089288
10.10821 1.13314 8.94343 -0.040294 -0.038489 -0.101591
8.59030 8.93360 4.21917 -0.018587 -0.238904 -0.104286
6.10676 1.67244 2.11310 -0.156482 -0.113230 -0.038777
9.96021 7.10476 0.75472 -0.106484 -0.129541 0.050462
8.81586 3.44859 7.34319 -0.032251 0.028601 0.009016
6.12211 2.57255 6.97233 0.115356 -0.002553 0.066563
1.52217 2.08938 2.44263 -0.114108 -0.087327 -0.230643
5.88204 8.18204 5.42228 0.086699 -0.050847 0.095090
0.25624 9.49500 6.52839 0.017188 0.085095 -0.068691
5.04903 8.92198 2.56366 0.086634 0.257401 -0.003487
0.24946 6.94469 7.84129 -0.019084 -0.036133 0.038112
8.27150 5.97800 3.25942 1.139978 0.377878 0.029481
9.33808 1.33652 1.84582 -0.171269 -0.118743 -0.044399
6.24098 7.45862 9.28134 -0.026069 0.060160 0.124925
5.01980 4.64087 1.14280 -1.300911 -0.080949 -0.835773
2.04105 0.85163 3.47438 0.132392 0.387717 -0.122548
2.41955 1.68046 1.10535 -0.083191 -0.103187 0.148873
3.60247 3.25546 9.39633 0.055114 0.296097 0.130540
5.53901 4.01903 6.49818 0.078217 -0.073058 0.133804
6.03460 8.09288 1.57272 -0.092055 0.041649 0.153389
6.24562 6.59350 5.59400 -0.073313 0.156223 -0.051610
4.25390 0.42719 8.50704 0.029566 -0.031917 -0.036184
5.18284 1.65755 0.75229 -0.059931 0.070559 0.198360
8.15292 7.59306 3.40058 -0.038567 0.386893 0.140044
6.03535 2.42529 8.58632 0.130912 -0.088041 0.145740
5.34381 1.31438 6.30715 -0.059467 -0.112732 -0.044423
0.51309 6.67438 9.45306 0.045473 -0.037886 -0.139292
1.56427 1.44644 8.78818 -0.240502 -0.268141 -0.162635
1.37019 4.69377 4.43090 -0.349643 -0.393832 0.007626
8.77960 6.86209 7.69746 -0.024301 0.006234 -0.006872
1.03615 7.92891 1.49685 0.131926 0.106337 0.087048
7.68866 2.49767 6.55546 0.162278 -0.126808 -0.037571
9.34216 2.54825 8.61772 0.028156 -0.019870 0.051919
6.83987 5.29389 3.04968 -0.896364 -0.563060 -0.316042
4.95542 8.26097 4.06965 0.040219 0.273895 -0.012545
5.03889 8.66839 6.79135 -0.032790 0.073734 -0.000102
9.81246 8.58727 5.27610 0.010226 0.002740 0.003268
3.52670 8.84854 1.96219 0.048756 -0.028246 0.027173
5.79475 0.20951 2.80143 -0.009087 0.141480 -0.068851
0.79674 5.79651 6.77004 -0.032559 -0.069726 -0.183550
9.97788 3.50463 6.16102 -0.067394 0.091920 0.036046
8.98536 5.50143 4.68758 0.703625 -0.287053 0.151149
2.68894 2.75531 5.15201 -0.144102 -0.252072 0.308736
9.80932 0.72881 0.36168 -0.042391 -0.062817 -0.075326
3.80308 6.11535 9.44601 -0.477862 -0.291293 0.211525
8.64561 8.19929 0.47187 -0.096793 0.035304 -0.013050
3.20174 10.12712 5.74705 -0.033442 0.205288 -0.121170
1.21168 8.32852 7.38027 0.033477 0.007853 0.012030
5.55955 2.86646 3.19641 -0.222434 0.430582 -0.122868
7.76209 2.02522 1.63250 -0.159921 0.019522 0.080831
0.76863 0.87401 5.93701 0.060531 0.026646 -0.052852
3.70041 4.93025 4.91040 0.609328 0.788952 0.763121
6.81680 10.05053 9.55300 -0.002132 -0.044109 0.028241
9.31363 0.15147 3.24037 0.017516 -0.029496 0.011503
1.23204 3.96866 0.09757 0.850118 0.022217 0.106633
9.30770 10.02113 7.87846 0.038268 0.008812 0.024996
4.03684 5.50941 3.63987 0.141958 0.005414 -0.687546
7.19440 9.41216 5.28843 0.044508 0.070650 0.009612
9.35242 5.65231 1.78092 0.142386 0.064325 -0.077439
2.55350 4.08075 4.81968 -0.174248 -0.414496 0.349775
2.90234 6.35934 9.02243 -0.089668 0.155528 -0.078020
9.05689 9.14485 0.39205 0.011613 -0.094154 -0.016477
3.18634 9.23285 5.23373 -0.059810 0.362194 0.038433
1.99536 7.97028 6.82625 -0.004218 0.018606 -0.004264
5.05908 2.51067 4.01156 -0.070099 0.228253 0.065820
7.73810 2.69885 0.85690 -0.014137 0.048991 -0.038425
0.10122 1.64317 5.99957 -0.091225 0.032845 0.015526
7.00003 9.70765 8.52523 -0.009299 0.004258 0.010404
9.35445 0.89549 4.06747 0.020799 0.004082 -0.018118
0.88671 4.54721 9.40939 0.230883 0.332524 -0.209223
8.44316 0.41338 7.49585 0.017429 0.010754 0.003824
4.48318 6.49757 3.79174 -0.117152 -0.258932 -0.109518
7.56709 9.58073 6.29823 0.085508 0.056909 0.065819
0.05595 5.06380 2.11905 0.052879 0.010241 -0.019701
7.68018 0.50029 9.83546 -0.002194 -0.001527 -0.013574
0.20004 9.95872 3.23615 0.020810 -0.024213 -0.030346
0.33055 3.77339 0.70790 0.675913 0.536778 0.379434
8.95764 9.16048 8.45539 0.017067 0.035274 0.002858
3.10345 5.70504 3.04468 0.381361 -0.081112 -0.352139
6.70909 0.17080 4.94809 0.010450 0.002395 0.004201
8.77130 5.02358 1.08689 0.021198 -0.069258 -0.059731
3.62036 5.66486 5.63412 -0.182617 -0.431553 -0.270481
-----------------------------------------------------------------------------------
total drift: -0.053289 -0.057730 -0.032544
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -627.5267692344 eV
energy without entropy= -627.4710634850 energy(sigma->0) = -627.50820065
d Force = 0.3553896E-03[-0.505E-04, 0.761E-03] d Energy = 0.3813776E-03-0.260E-04
d Force = 0.9222330E+00[ 0.920E+00, 0.924E+00] d Ewald = 0.9222331E+00-0.721E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.1486353E+00 (-0.9166111E+01)
number of electron 378.9999931 magnetization
augmentation part 18.6849410 magnetization
free energy = -0.627675413300E+03 energy without entropy= -0.627619666646E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 2) ---------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) :-0.1859015E+00 (-0.2203415E+00)
number of electron 378.9999931 magnetization
augmentation part 18.6942774 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8620
0.8620
free energy = -0.627861314842E+03 energy without entropy= -0.627805576600E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 3) ---------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) : 0.2043897E-01 (-0.4407771E-02)
number of electron 378.9999931 magnetization
augmentation part 18.6846630 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3877
1.0463 1.7291
free energy = -0.627840875872E+03 energy without entropy= -0.627785143026E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 4) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) : 0.7362656E-02 (-0.4304825E-02)
number of electron 378.9999931 magnetization
augmentation part 18.6815715 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2602
1.8457 0.9675 0.9675
free energy = -0.627833513215E+03 energy without entropy= -0.627777784032E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 5) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) :-0.2355719E-03 (-0.9637497E-03)
number of electron 378.9999931 magnetization
augmentation part 18.6817373 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2693
2.2006 1.0520 1.0520 0.7727
free energy = -0.627833748787E+03 energy without entropy= -0.627778021722E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 6) ---------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) :-0.5350342E-04 (-0.2975950E-03)
number of electron 378.9999931 magnetization
augmentation part 18.6810894 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2448
2.2473 1.0224 1.0224 0.9659 0.9659
free energy = -0.627833802291E+03 energy without entropy= -0.627778076301E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 7) ---------------------------------------
eigenvalue-minimisations : 4512
total energy-change (2. order) : 0.5169048E-04 (-0.2911860E-04)
number of electron 378.9999931 magnetization
augmentation part 18.6817136 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3209
2.4512 1.0643 1.0643 1.4457 1.1626 0.7374
free energy = -0.627833750600E+03 energy without entropy= -0.627778023828E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 8) ---------------------------------------
eigenvalue-minimisations : 4560
total energy-change (2. order) : 0.3746842E-05 (-0.2254491E-04)
number of electron 378.9999931 magnetization
augmentation part 18.6818304 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3305
2.6764 1.5561 1.4611 0.9411 0.9411 0.9430 0.7945
free energy = -0.627833746853E+03 energy without entropy= -0.627778019626E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 9) ---------------------------------------
eigenvalue-minimisations : 4168
total energy-change (2. order) : 0.1282064E-04 (-0.3774159E-05)
number of electron 378.9999931 magnetization
augmentation part 18.6816694 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3095
2.6902 1.9319 0.9591 0.9591 1.1185 1.1185 0.9607 0.7377
free energy = -0.627833734033E+03 energy without entropy= -0.627778007118E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 10) ---------------------------------------
eigenvalue-minimisations : 3064
total energy-change (2. order) : 0.7069139E-06 (-0.2754289E-05)
number of electron 378.9999931 magnetization
augmentation part 18.6816694 magnetization
free energy = -0.627833733326E+03 energy without entropy= -0.627778006501E+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 -86.8185 2 -84.9052 3 -87.1452 4 -85.9828 5 -86.4503
6 -86.3507 7 -86.3855 8 -86.2990 9 -86.4653 10 -86.9785
11 -87.0720 12 -85.9943 13 -86.4770 14 -85.8662 15 -86.5611
16 -86.4721 17 -86.2381 18 -86.7511 19 -85.8396 20 -86.7467
21 -85.8436 22 -87.0291 23 -86.6437 24 -86.6231 25 -86.1814
26 -73.0489 27 -72.9750 28 -72.6306 29 -72.3488 30 -72.4269
31 -72.8977 32 -72.6972 33 -73.1201 34 -72.8974 35 -72.4910
36 -72.6365 37 -72.6091 38 -73.0364 39 -72.5503 40 -72.5798
41 -72.9423 42 -72.1619 43 -72.6223 44 -72.6202 45 -72.5286
46 -72.6467 47 -73.0293 48 -73.2084 49 -72.1954 50 -72.5742
51 -72.8955 52 -72.7306 53 -72.6576 54 -72.9178 55 -73.2520
56 -72.8999 57 -65.5624 58 -64.8210 59 -65.0808 60 -64.7986
61 -64.7768 62 -65.1848 63 -64.6088 64 -64.6707 65 -50.0102
66 -50.1382 67 -50.2762 68 -49.9430 69 -50.6904 70 -49.8815
71 -50.1333 72 -30.4558 73 -36.2304 74 -35.6685 75 -36.0641
76 -35.8353 77 -35.6441 78 -36.0024 79 -35.5826 80 -34.5013
81 -34.4473 82 -33.9020 83 -34.4154 84 -34.0474 85 -34.4126
86 -34.2048 87 -34.3681 88 -34.3473 89 -34.1065 90 -34.2560
91 -33.7355 92 -34.2141 93 -34.1929 94 -35.6970
E-fermi : 4.2856 XC(G=0): -9.0703 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
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216 9.0313 -0.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -17.9939 2.00000
4 -17.7407 2.00000
5 -17.6709 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4104.81522 -4034.29258 -3748.67401 384.43738 -291.59603 266.62883
Hartree 2701.23346 2606.18423 2813.44279 35.35787 -184.14121 82.52568
E(xc) -1641.32704 -1640.86232 -1641.43203 0.43065 -0.52757 0.56298
Local -3859.28401 -3785.51774 -4286.59349 -387.17090 461.25865 -323.00201
n-local -106.10695 -101.36196 -97.89585 14.02233 -2.28200 0.64049
augment 90.78916 88.74123 86.43666 -2.99600 -0.49218 -1.19462
Kinetic 6444.82074 6393.83382 6401.90417 -55.28379 19.87526 -33.47834
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.6877978 4.1023506 4.5659159 -11.2024635 2.0949205 -7.3169932
in kB 4.1060672 6.2670367 6.9752113 -17.1136638 3.2003465 -11.1779486
external PRESSURE = 5.7827717 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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0.211E+02 0.345E+02 0.297E+02 -.239E+02 -.376E+02 -.331E+02 0.282E+01 0.301E+01 0.337E+01 -.308E-03 0.371E-03 0.537E-03
0.148E+02 -.531E+02 -.583E+02 -.156E+02 0.589E+02 0.642E+02 0.583E+00 -.511E+01 -.542E+01 -.802E-05 0.267E-03 -.269E-03
-----------------------------------------------------------------------------------------------
0.642E+02 -.110E+03 -.577E+02 0.183E-12 -.199E-12 0.284E-13 -.643E+02 0.110E+03 0.577E+02 0.232E-01 -.735E-02 -.157E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.17031 6.54064 8.52896 -0.302983 -0.202688 0.295575
7.99426 5.42052 8.32284 0.020395 0.015919 -0.017652
3.59460 4.62393 0.20841 -0.799799 -0.240808 -0.920834
2.12816 8.23872 2.71310 0.104640 -0.001829 0.030425
6.95188 8.42270 0.24966 -0.151900 -0.035608 0.037440
6.28011 5.46591 6.79566 -0.118688 0.046296 0.061041
2.17990 1.19181 5.08450 -0.183371 -0.632291 -0.158931
5.39793 4.55690 2.74125 -0.327520 -0.273193 0.785398
5.47628 1.11527 9.41826 -0.008158 -0.104716 0.141798
0.15546 4.95668 5.47812 -0.000093 -0.132854 0.698795
4.42400 0.06887 6.90494 -0.085169 0.008449 -0.028874
2.20682 2.49139 9.85953 0.167922 0.073225 -0.154842
10.11019 1.13277 8.93940 -0.173448 -0.040179 -0.005405
8.58939 8.92507 4.21535 0.164865 0.449238 0.292471
6.09323 1.68216 2.11700 0.007952 -0.094520 -0.111186
9.95982 7.10044 0.75755 0.126931 0.082623 -0.159036
8.81391 3.44951 7.34212 0.009226 -0.067265 0.205594
6.13144 2.56317 6.97843 0.003428 0.061892 0.005348
1.51014 2.08755 2.42857 -0.147139 -0.001483 -0.106376
5.88663 8.18537 5.42711 -0.027149 0.101251 0.007289
0.25711 9.49781 6.52684 0.002623 0.011132 -0.004472
5.05270 8.93491 2.56401 -0.067334 0.112332 -0.025214
0.24832 6.94389 7.84007 0.075131 -0.053039 -0.059635
8.30309 5.99015 3.25645 -0.130984 -0.184605 0.078381
9.32460 1.32649 1.84034 -0.072209 -0.025519 -0.055390
6.23740 7.45962 9.28467 -0.138395 -0.079262 0.048359
4.95975 4.62901 1.14622 -0.484379 -0.065411 -0.501727
2.05353 0.87574 3.46946 0.044164 0.227958 -0.013153
2.41837 1.67377 1.10445 -0.012166 -0.139078 0.030222
3.60680 3.24159 9.37832 0.158747 0.309576 0.253084
5.55064 4.01348 6.51354 0.073623 0.019546 0.081309
6.03365 8.09440 1.57689 0.053456 0.105405 0.013743
6.24334 6.59808 5.59303 -0.020232 0.004908 0.019113
4.25539 0.42570 8.50693 -0.045646 -0.040236 -0.075900
5.18021 1.65761 0.75498 -0.122826 0.024789 -0.078100
8.14950 7.60046 3.40598 -0.071606 -0.216325 -0.136392
6.04092 2.42002 8.59246 0.191418 -0.068364 0.064073
5.34284 1.31263 6.30561 0.037115 -0.001287 0.008097
0.51459 6.67293 9.45073 -0.041950 -0.019662 0.014901
1.56078 1.44072 8.78965 -0.102758 -0.261821 -0.211756
1.36998 4.64368 4.46314 -0.392665 0.006189 -0.415541
8.77955 6.86237 7.69586 -0.054946 0.015201 0.008679
1.03855 7.93345 1.49790 -0.079406 -0.034213 -0.039664
7.69512 2.49083 6.55322 0.119783 -0.148944 -0.024513
9.34162 2.54613 8.62007 -0.010782 0.105160 -0.034603
6.83793 5.28422 3.04056 0.294717 0.081247 -0.218393
4.96316 8.28698 4.07291 -0.012558 0.077462 0.043819
5.03671 8.67196 6.79189 -0.057446 0.104884 -0.023652
9.81284 8.58757 5.27659 -0.016399 -0.037104 -0.054359
3.52552 8.84661 1.96288 0.131602 0.005050 0.084439
5.79630 0.21992 2.80003 -0.015979 0.093567 -0.006111
0.79466 5.79577 6.76448 -0.076930 0.015023 -0.118699
9.97330 3.50715 6.16512 -0.141961 -0.047400 0.101815
9.00725 5.49347 4.68341 0.146058 0.040840 -0.299157
2.65551 2.74428 5.16207 0.419096 0.003478 0.479224
9.80658 0.72465 0.35636 -0.096778 -0.077621 -0.004200
3.77653 6.10595 9.45365 -0.221639 -0.320864 0.075141
8.64700 8.19689 0.47217 -0.051538 -0.087659 0.037491
3.19918 10.14294 5.74099 0.102379 0.088489 0.071364
1.21253 8.32847 7.38070 -0.019520 0.049922 -0.003312
5.54056 2.88050 3.18569 -0.299317 0.226739 0.144120
7.75267 2.02682 1.63559 -0.103404 0.036755 0.033927
0.76970 0.87601 5.93553 -0.269977 0.021875 0.055658
3.70364 4.95551 4.92218 0.134845 -0.928294 -0.521000
6.81632 10.04928 9.55411 0.033973 -0.049880 0.029248
9.31484 0.15054 3.24098 -0.014437 -0.114244 0.040867
1.27230 3.97880 0.09734 0.766170 0.226283 -0.061878
9.30938 10.02252 7.87974 0.000612 -0.025373 -0.077473
4.03840 5.49611 3.62216 0.007482 0.078590 -0.022943
7.19953 9.41663 5.28936 0.045712 -0.037460 0.050461
9.35587 5.65136 1.78029 0.229153 0.011971 -0.223212
2.56033 4.06186 4.84115 0.256772 0.206207 0.321279
2.88655 6.37369 9.01083 0.062544 -0.003296 0.081461
9.05737 9.14065 0.39117 0.066193 -0.017647 -0.028115
3.18340 9.24984 5.23405 -0.058015 0.208688 -0.046017
1.99531 7.97136 6.82581 0.017001 -0.003181 -0.018809
5.05312 2.52237 4.01676 0.074220 0.373770 -0.180001
7.73698 2.69990 0.85738 -0.029407 0.004637 0.006169
0.09717 1.64467 5.99985 -0.009372 -0.051501 -0.002692
6.99967 9.70796 8.52586 -0.012425 -0.001399 0.001694
9.35585 0.89639 4.06746 0.005093 -0.029504 -0.051116
0.90409 4.56248 9.40578 0.425098 0.084764 0.076622
8.44366 0.41380 7.49581 0.044426 -0.001945 0.017254
4.47496 6.47714 3.77785 0.076100 0.157215 -0.120307
7.57071 9.58334 6.30046 0.104234 0.071603 0.033212
0.06050 5.06528 2.11625 0.087901 -0.019225 -0.006301
7.67991 0.49995 9.83460 -0.015864 0.006640 -0.016940
0.20113 9.95659 3.23435 0.027479 -0.006813 -0.040870
0.37916 3.80823 0.72800 0.723253 0.471267 0.341442
8.95826 9.16202 8.45556 0.025986 0.028458 0.002479
3.12106 5.70541 3.01586 0.183724 -0.176798 -0.293751
6.70920 0.17115 4.94835 0.011622 0.025238 -0.006627
8.77329 5.02102 1.08491 0.038644 -0.013843 0.018237
3.60745 5.65513 5.63370 -0.206845 0.634501 0.456572
-----------------------------------------------------------------------------------
total drift: -0.006707 -0.023483 -0.004131
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -627.8337333258 eV
energy without entropy= -627.7780065014 energy(sigma->0) = -627.81515772
d Force = 0.3067080E+00[ 0.110E+00, 0.503E+00] d Energy = 0.3069641E+00-0.256E-03
d Force =-0.1970961E+02[-0.204E+02,-0.190E+02] d Ewald =-0.1971102E+02 0.141E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.306964 1 .order -0.306708 -0.503081 -0.110335
(g-gl).g = 0.746E+00 g.g = 0.738E+00 gl.gl = 0.102E+01
g(Force) = 0.738E+00 g(Stress)= 0.000E+00 ortho = 0.221E-02
gamma = 0.72934
trial = 0.68043
opt step = 0.87159 (harmonic = 0.87159) maximal distance =0.06226869
next E = -627.848976 (d E = -0.32221)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.3030341E-02 (-0.7249204E+00)
number of electron 378.9999954 magnetization
augmentation part 18.6887981 magnetization
free energy = -0.627836764374E+03 energy without entropy= -0.627781028889E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 2) ---------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) :-0.1420880E-01 (-0.1704745E-01)
number of electron 378.9999954 magnetization
augmentation part 18.6887948 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8786
0.8786
free energy = -0.627850973172E+03 energy without entropy= -0.627795241343E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 3) ---------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) : 0.1611525E-02 (-0.3349690E-03)
number of electron 378.9999954 magnetization
augmentation part 18.6881641 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4090
1.0386 1.7794
free energy = -0.627849361647E+03 energy without entropy= -0.627793630766E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 4) ---------------------------------------
eigenvalue-minimisations : 4512
total energy-change (2. order) : 0.5720559E-03 (-0.3323001E-03)
number of electron 378.9999954 magnetization
augmentation part 18.6885395 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2644
1.9070 0.9432 0.9432
free energy = -0.627848789591E+03 energy without entropy= -0.627793059398E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 5) ---------------------------------------
eigenvalue-minimisations : 4432
total energy-change (2. order) :-0.2668544E-04 (-0.7908448E-04)
number of electron 378.9999954 magnetization
augmentation part 18.6882382 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2529
2.1933 1.0183 1.0183 0.7817
free energy = -0.627848816276E+03 energy without entropy= -0.627793086841E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 6) ---------------------------------------
eigenvalue-minimisations : 4496
total energy-change (2. order) :-0.9826472E-06 (-0.2165105E-04)
number of electron 378.9999954 magnetization
augmentation part 18.6880604 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2378
2.2415 1.0118 1.0118 0.9619 0.9619
free energy = -0.627848817259E+03 energy without entropy= -0.627793088180E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 7) ---------------------------------------
eigenvalue-minimisations : 2832
total energy-change (2. order) : 0.4139278E-05 (-0.1672614E-05)
number of electron 378.9999954 magnetization
augmentation part 18.6880604 magnetization
free energy = -0.627848813119E+03 energy without entropy= -0.627793083854E+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 -86.3525 7 -86.3627 8 -86.3002 9 -86.4650 10 -86.9645
11 -87.0699 12 -85.9891 13 -86.4667 14 -85.8704 15 -86.5462
16 -86.4969 17 -86.2366 18 -86.7508 19 -85.8245 20 -86.7378
21 -85.8446 22 -87.0206 23 -86.6436 24 -86.6864 25 -86.1773
26 -73.0438 27 -73.0186 28 -72.6154 29 -72.3462 30 -72.4086
31 -72.8878 32 -72.6880 33 -73.1217 34 -72.9005 35 -72.4832
36 -72.6954 37 -72.6129 38 -73.0363 39 -72.5545 40 -72.5815
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46 -72.6474 47 -73.0104 48 -73.1991 49 -72.1966 50 -72.5638
51 -72.8966 52 -72.7193 53 -72.6545 54 -72.9719 55 -73.2629
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61 -64.7669 62 -65.1802 63 -64.6098 64 -64.6599 65 -50.0084
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71 -50.1771 72 -30.4472 73 -36.1800 74 -35.6873 75 -36.0714
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86 -34.2510 87 -34.3653 88 -34.3468 89 -34.0986 90 -34.2574
91 -33.7473 92 -34.2111 93 -34.2292 94 -35.7858
E-fermi : 4.3070 XC(G=0): -9.0694 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 -4100.17837 -4035.78461 -3746.02406 375.23293 -285.95913 266.21945
Hartree 2704.92391 2605.05234 2815.98403 30.26163 -181.35875 80.67402
E(xc) -1641.46899 -1641.00190 -1641.55261 0.42534 -0.52152 0.55567
Local -3867.90293 -3782.73529 -4291.58848 -373.31140 453.32214 -320.48164
n-local -105.95238 -101.48425 -97.99265 13.84542 -2.28217 0.79080
augment 90.80809 88.78340 86.47678 -2.98825 -0.50825 -1.20591
Kinetic 6445.48324 6394.79488 6401.97135 -54.94764 19.64582 -33.59902
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 3.0902394 5.0022380 4.6520314 -11.4819698 2.3381424 -7.0466290
in kB 4.7208650 7.6417674 7.1067673 -17.5406571 3.5719093 -10.7649214
external PRESSURE = 6.4897999 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
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length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.648E+02 -.110E+03 -.570E+02 0.231E-12 0.568E-13 -.213E-12 -.648E+02 0.110E+03 0.570E+02 -.644E-02 -.111E-01 0.818E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.16832 6.53737 8.53170 -0.350116 -0.193006 0.359771
7.99332 5.42122 8.32229 0.038760 0.011054 -0.014192
3.59091 4.61630 0.21290 -1.067658 -0.125692 -1.217214
2.12802 8.23784 2.71330 0.140909 0.013930 0.042027
6.95365 8.42246 0.24916 -0.242083 -0.038895 0.075385
6.28127 5.46701 6.79672 -0.168863 0.033016 0.037068
2.17781 1.19269 5.08507 -0.180517 -0.700157 -0.237809
5.39940 4.56073 2.73709 -0.405776 -0.369678 0.855491
5.47570 1.11436 9.41765 -0.003177 -0.098168 0.220856
0.15397 4.95507 5.47765 0.169604 -0.170648 0.830441
4.42275 0.06975 6.90430 -0.081348 -0.010123 -0.029751
2.21080 2.48798 9.85833 0.102841 0.092032 -0.174978
10.11075 1.13267 8.93827 -0.211505 -0.042112 0.021955
8.58913 8.92267 4.21428 0.215397 0.653955 0.405235
6.08943 1.68489 2.11810 0.055616 -0.085536 -0.130219
9.95971 7.09923 0.75835 0.193616 0.142882 -0.216979
8.81337 3.44978 7.34181 0.020421 -0.093912 0.261484
6.13406 2.56054 6.98015 -0.027231 0.073426 -0.009972
1.50675 2.08704 2.42462 -0.157838 0.023381 -0.072752
5.88792 8.18630 5.42847 -0.060222 0.141222 -0.016842
0.25736 9.49860 6.52641 -0.001075 -0.010941 0.013820
5.05373 8.93854 2.56410 -0.112973 0.064204 -0.032143
0.24800 6.94366 7.83972 0.101436 -0.057694 -0.086109
8.31197 5.99356 3.25561 -0.443924 -0.320744 0.101894
9.32082 1.32368 1.83880 -0.049334 0.001356 -0.054263
6.23639 7.45990 9.28560 -0.168926 -0.118195 0.027886
4.94288 4.62567 1.14718 -0.211686 -0.060621 -0.364199
2.05703 0.88251 3.46807 0.020456 0.181285 0.017903
2.41804 1.67189 1.10419 0.007746 -0.149367 -0.003143
3.60802 3.23770 9.37326 0.188251 0.312991 0.287048
5.55391 4.01192 6.51786 0.072255 0.045309 0.066989
6.03338 8.09482 1.57806 0.093155 0.122913 -0.023976
6.24271 6.59937 5.59276 -0.005193 -0.037576 0.038794
4.25581 0.42528 8.50691 -0.067069 -0.043155 -0.087523
5.17947 1.65763 0.75573 -0.141310 0.011803 -0.155208
8.14854 7.60254 3.40749 -0.082801 -0.398570 -0.219376
6.04248 2.41854 8.59418 0.208724 -0.061326 0.040015
5.34256 1.31213 6.30518 0.064873 0.030433 0.023017
0.51501 6.67252 9.45008 -0.066375 -0.014619 0.058211
1.55980 1.43911 8.79007 -0.062006 -0.259019 -0.225017
1.36992 4.62961 4.47219 -0.409721 0.125398 -0.533651
8.77953 6.86245 7.69542 -0.063223 0.017571 0.013280
1.03923 7.93472 1.49819 -0.138948 -0.073523 -0.075729
7.69694 2.48891 6.55259 0.108356 -0.155791 -0.020819
9.34147 2.54554 8.62073 -0.021734 0.139880 -0.058550
6.83739 5.28151 3.03799 0.593616 0.245610 -0.194966
4.96534 8.29429 4.07382 -0.026499 0.023297 0.060566
5.03609 8.67297 6.79204 -0.064314 0.113252 -0.030258
9.81295 8.58766 5.27673 -0.023715 -0.048465 -0.070625
3.52518 8.84607 1.96307 0.155206 0.014838 0.100580
5.79674 0.22284 2.79964 -0.018014 0.079637 0.011674
0.79407 5.79556 6.76292 -0.088730 0.038589 -0.100428
9.97202 3.50786 6.16627 -0.163688 -0.087575 0.121162
9.01340 5.49124 4.68224 -0.026174 0.139399 -0.435439
2.64612 2.74118 5.16489 0.582452 0.075016 0.530554
9.80581 0.72348 0.35487 -0.112124 -0.080872 0.016651
3.76908 6.10331 9.45579 -0.151431 -0.321782 0.030877
8.64739 8.19621 0.47225 -0.038214 -0.122521 0.051825
3.19846 10.14739 5.73929 0.143363 0.052674 0.126988
1.21277 8.32846 7.38081 -0.034297 0.061654 -0.007480
5.53523 2.88444 3.18268 -0.319894 0.168394 0.219321
7.75003 2.02726 1.63645 -0.087370 0.042158 0.020510
0.77001 0.87657 5.93512 -0.366013 0.018158 0.088198
3.70454 4.96260 4.92549 0.028079 -1.438842 -0.923116
6.81619 10.04892 9.55442 0.044426 -0.051190 0.029601
9.31518 0.15028 3.24115 -0.023423 -0.138337 0.049558
1.28361 3.98165 0.09727 0.733755 0.274997 -0.098517
9.30985 10.02291 7.88010 -0.008839 -0.035473 -0.104083
4.03883 5.49237 3.61719 -0.036280 0.099664 0.161868
7.20097 9.41789 5.28962 0.046514 -0.068084 0.061036
9.35683 5.65109 1.78011 0.252446 -0.003944 -0.266181
2.56224 4.05655 4.84719 0.365144 0.383157 0.311801
2.88211 6.37772 9.00757 0.108256 -0.049264 0.127841
9.05750 9.13948 0.39092 0.081711 0.003954 -0.031426
3.18257 9.25462 5.23413 -0.057272 0.164715 -0.069713
1.99529 7.97166 6.82569 0.023160 -0.009342 -0.022863
5.05145 2.52566 4.01823 0.113518 0.414158 -0.249830
7.73667 2.70020 0.85752 -0.033746 -0.007895 0.019015
0.09603 1.64509 5.99993 0.013758 -0.074972 -0.007727
6.99957 9.70804 8.52604 -0.013176 -0.003020 -0.000648
9.35625 0.89664 4.06745 0.000831 -0.038941 -0.060273
0.90897 4.56677 9.40476 0.480057 0.017419 0.153425
8.44380 0.41392 7.49580 0.052103 -0.005547 0.021047
4.47265 6.47140 3.77395 0.131378 0.276469 -0.122267
7.57172 9.58408 6.30108 0.109532 0.075630 0.024249
0.06178 5.06570 2.11546 0.098203 -0.027980 -0.002525
7.67984 0.49985 9.83436 -0.019609 0.008815 -0.017887
0.20144 9.95599 3.23384 0.029280 -0.001995 -0.043763
0.39282 3.81802 0.73365 0.740261 0.452168 0.325690
8.95844 9.16245 8.45561 0.028594 0.026481 0.002432
3.12600 5.70551 3.00776 0.129480 -0.202225 -0.276799
6.70923 0.17125 4.94842 0.012013 0.031580 -0.009557
8.77385 5.02030 1.08435 0.043530 0.001571 0.039964
3.60383 5.65240 5.63358 -0.227628 0.965840 0.701777
-----------------------------------------------------------------------------------
total drift: -0.005211 -0.009045 -0.001511
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -627.8488131195 eV
energy without entropy= -627.7930838538 energy(sigma->0) = -627.83023670
d Force = 0.1498728E-01[-0.102E-02, 0.310E-01] d Energy = 0.1507979E-01-0.925E-04
d Force =-0.5794732E+01[-0.585E+01,-0.574E+01] d Ewald =-0.5794745E+01 0.126E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.1699074E+00 (-0.4255394E+01)
number of electron 379.0000054 magnetization
augmentation part 18.6950555 magnetization
free energy = -0.628018724647E+03 energy without entropy= -0.627963043293E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 2) ---------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) :-0.7783100E-01 (-0.9583407E-01)
number of electron 379.0000054 magnetization
augmentation part 18.6961787 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8453
0.8453
free energy = -0.628096555649E+03 energy without entropy= -0.628040869823E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 3) ---------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) : 0.8500932E-02 (-0.2237331E-02)
number of electron 379.0000054 magnetization
augmentation part 18.6927922 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3310
1.1155 1.5465
free energy = -0.628088054717E+03 energy without entropy= -0.628032363828E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 4) ---------------------------------------
eigenvalue-minimisations : 4448
total energy-change (2. order) : 0.2679089E-02 (-0.1750845E-02)
number of electron 379.0000054 magnetization
augmentation part 18.6917878 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2576
1.8543 1.0185 0.9002
free energy = -0.628085375627E+03 energy without entropy= -0.628029683280E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 5) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) :-0.7348139E-04 (-0.3395517E-03)
number of electron 379.0000054 magnetization
augmentation part 18.6919442 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3364
2.3301 1.0958 1.0958 0.8238
free energy = -0.628085449109E+03 energy without entropy= -0.628029757836E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 6) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) :-0.6762932E-04 (-0.1507472E-03)
number of electron 379.0000054 magnetization
augmentation part 18.6915295 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2651
2.2912 0.9999 0.9999 1.0172 1.0172
free energy = -0.628085516738E+03 energy without entropy= -0.628029826370E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 7) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.3063323E-04 (-0.2077875E-04)
number of electron 379.0000054 magnetization
augmentation part 18.6917886 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3072
2.4898 1.0336 1.0336 1.2683 1.2683 0.7494
free energy = -0.628085486105E+03 energy without entropy= -0.628029795345E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 8) ---------------------------------------
eigenvalue-minimisations : 4376
total energy-change (2. order) :-0.2322933E-05 (-0.9530614E-05)
number of electron 379.0000054 magnetization
augmentation part 18.6917886 magnetization
free energy = -0.628085488428E+03 energy without entropy= -0.628029797579E+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 -86.8216 2 -84.9062 3 -87.0281 4 -86.0117 5 -86.4444
6 -86.3487 7 -86.3361 8 -86.3058 9 -86.4726 10 -86.9076
11 -87.0654 12 -86.0341 13 -86.4695 14 -85.8718 15 -86.5681
16 -86.4795 17 -86.2260 18 -86.7443 19 -85.8208 20 -86.7300
21 -85.8678 22 -87.0284 23 -86.6839 24 -86.6410 25 -86.1992
26 -73.0278 27 -72.9085 28 -72.6433 29 -72.3538 30 -72.4342
31 -72.8841 32 -72.6728 33 -73.1127 34 -72.9077 35 -72.5005
36 -72.6395 37 -72.6021 38 -73.0197 39 -72.5702 40 -72.5902
41 -72.8036 42 -72.1780 43 -72.6373 44 -72.6099 45 -72.5336
46 -72.5972 47 -72.9931 48 -73.1859 49 -72.2233 50 -72.5907
51 -72.9322 52 -72.7853 53 -72.6680 54 -72.9410 55 -73.1692
56 -72.9112 57 -65.4798 58 -64.8295 59 -65.1039 60 -64.8268
61 -64.7793 62 -65.1994 63 -64.6356 64 -64.7349 65 -50.0111
66 -50.1702 67 -50.2447 68 -49.9400 69 -50.7089 70 -49.8791
71 -50.1514 72 -30.3841 73 -36.1453 74 -35.6690 75 -36.1295
76 -35.8526 77 -35.7012 78 -36.0057 79 -35.6422 80 -34.5028
81 -34.4725 82 -33.8580 83 -34.4262 84 -34.1170 85 -34.4099
86 -34.2494 87 -34.3756 88 -34.3789 89 -34.0559 90 -34.2657
91 -33.7823 92 -34.2081 93 -34.2121 94 -35.5029
E-fermi : 4.3428 XC(G=0): -9.0675 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.3055 2.00000
2 -18.1875 2.00000
3 -17.9827 2.00000
4 -17.7537 2.00000
5 -17.6900 2.00000
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60 -5.5987 2.00000
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63 -5.1992 2.00000
64 -5.0589 2.00000
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67 -4.7950 2.00000
68 -4.6997 2.00000
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101 -2.5696 2.00000
102 -2.5414 2.00000
103 -2.5007 2.00000
104 -2.4359 2.00000
105 -2.3534 2.00000
106 -2.3096 2.00000
107 -2.2382 2.00000
108 -2.1963 2.00000
109 -2.1211 2.00000
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111 -2.0904 2.00000
112 -1.9137 2.00000
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123 -1.3606 2.00000
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128 -1.1851 2.00000
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130 -1.0430 2.00000
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149 -0.3273 2.00000
150 -0.2898 2.00000
151 -0.2544 2.00000
152 -0.2199 2.00000
153 -0.1867 2.00000
154 -0.1080 2.00000
155 -0.0871 2.00000
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157 0.0184 2.00000
158 0.0664 2.00000
159 0.1143 2.00000
160 0.1565 2.00000
161 0.1772 2.00000
162 0.1989 2.00000
163 0.2671 2.00000
164 0.3129 2.00000
165 0.3578 2.00000
166 0.4023 2.00000
167 0.4593 2.00000
168 0.5107 2.00000
169 0.5586 2.00000
170 0.6348 2.00000
171 0.6646 2.00000
172 0.7101 2.00000
173 0.7830 2.00000
174 0.8423 2.00000
175 0.9543 2.00000
176 0.9732 2.00000
177 1.0664 2.00000
178 1.1696 2.00000
179 1.2496 2.00000
180 1.4538 2.00000
181 1.5638 2.00000
182 1.6595 2.00000
183 1.7060 2.00000
184 1.8683 2.00000
185 1.8796 2.00000
186 2.3681 2.00000
187 2.6582 2.00000
188 3.0644 2.00000
189 3.4803 2.00000
190 4.3401 1.02251
191 5.1255 -0.00000
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195 6.7634 -0.00000
196 6.9983 -0.00000
197 7.1285 -0.00000
198 7.2266 -0.00000
199 7.4637 -0.00000
200 7.5744 -0.00000
201 7.6438 -0.00000
202 7.8844 -0.00000
203 8.0009 -0.00000
204 8.0775 -0.00000
205 8.1995 -0.00000
206 8.2520 -0.00000
207 8.2869 -0.00000
208 8.4162 -0.00000
209 8.5280 -0.00000
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211 8.6440 -0.00000
212 8.7808 -0.00000
213 8.8069 -0.00000
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215 8.9153 -0.00000
216 9.0166 -0.00000
217 9.0421 -0.00000
218 9.0654 -0.00000
219 9.1325 -0.00000
220 9.2015 -0.00000
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222 9.3908 -0.00000
223 9.4143 -0.00000
224 9.4375 -0.00000
225 9.5396 -0.00000
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235 10.1800 0.00000
236 10.2162 0.00000
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238 10.2858 0.00000
239 10.3920 0.00000
240 10.4387 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2750 2.00000
2 -18.2246 2.00000
3 -17.9810 2.00000
4 -17.7414 2.00000
5 -17.6787 2.00000
6 -17.6449 2.00000
7 -17.4467 2.00000
8 -17.3714 2.00000
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12 -17.0935 2.00000
13 -17.0375 2.00000
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20 -16.6638 2.00000
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22 -16.5549 2.00000
23 -16.4779 2.00000
24 -16.4277 2.00000
25 -16.4080 2.00000
26 -16.3395 2.00000
27 -16.3067 2.00000
28 -16.2620 2.00000
29 -16.1854 2.00000
30 -16.1627 2.00000
31 -15.8996 2.00000
32 -13.9450 2.00000
33 -13.5845 2.00000
34 -13.3245 2.00000
35 -13.2253 2.00000
36 -13.0026 2.00000
37 -12.9850 2.00000
38 -12.6889 2.00000
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51 -6.8010 2.00000
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53 -6.6785 2.00000
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58 -5.9283 2.00000
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60 -5.6189 2.00000
61 -5.4421 2.00000
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63 -5.3763 2.00000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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26.241 36.619 0.012 0.021 -0.001 0.023 0.040 -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 -4089.36094 -4038.55931 -3745.52606 356.66090 -284.28466 258.12579
Hartree 2712.68982 2601.47326 2820.52956 16.54837 -179.28108 76.50080
E(xc) -1641.63484 -1641.19702 -1641.70426 0.42818 -0.49882 0.55397
Local -3887.16356 -3776.19332 -4297.09763 -341.16228 449.05729 -308.52301
n-local -105.72754 -101.08007 -98.15875 13.37528 -2.45125 0.63428
augment 90.81261 88.80131 86.53241 -2.96404 -0.51183 -1.19584
Kinetic 6446.24281 6395.62261 6402.44743 -54.33803 19.24092 -33.41492
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 3.2360267 6.2451181 4.4003569 -11.4516308 1.2705667 -7.3189427
in kB 4.9435799 9.5404776 6.7222918 -17.4943092 1.9410062 -11.1809269
external PRESSURE = 7.0687831 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
-----------------------------------------------------------------------------------------------
0.643E+02 0.425E+02 0.402E+02 -.633E+02 -.448E+02 -.446E+02 -.124E+01 0.215E+01 0.487E+01 -.241E-02 0.127E-02 -.424E-03
0.350E+02 0.611E+02 -.963E+02 -.386E+02 -.656E+02 0.998E+02 0.360E+01 0.450E+01 -.350E+01 0.151E-02 0.107E-02 -.454E-03
0.875E+02 -.800E+02 -.378E+02 -.853E+02 0.805E+02 0.343E+02 -.337E+01 -.221E+00 0.250E+01 -.361E-02 -.103E-02 -.171E-02
0.258E+02 0.582E+02 -.789E+02 -.269E+02 -.607E+02 0.880E+02 0.120E+01 0.251E+01 -.906E+01 -.373E-03 0.159E-02 -.957E-03
-.178E+02 0.309E+01 0.476E+01 0.181E+02 0.140E+01 -.667E+01 -.555E+00 -.456E+01 0.200E+01 0.402E-03 0.239E-02 -.476E-03
-.635E+01 -.108E+02 -.724E+02 0.117E+02 0.109E+02 0.790E+02 -.554E+01 0.451E-03 -.648E+01 -.904E-04 0.198E-02 0.160E-02
0.915E+00 0.113E+02 -.545E+01 -.490E+01 -.147E+02 0.692E+01 0.389E+01 0.323E+01 -.164E+01 -.850E-03 -.245E-02 0.475E-03
0.126E+02 -.498E+01 0.117E+01 -.187E+02 0.465E+01 0.363E+01 0.582E+01 0.129E+00 -.456E+01 -.353E-02 -.174E-02 0.122E-02
-.687E+00 0.498E+02 -.215E+02 0.766E+01 -.520E+02 0.226E+02 -.694E+01 0.219E+01 -.965E+00 -.267E-02 -.122E-02 0.140E-02
-.368E+01 -.361E+02 0.331E+02 0.525E+01 0.316E+02 -.333E+02 -.139E+01 0.433E+01 0.511E+00 0.203E-02 0.121E-02 0.596E-02
0.590E+02 0.343E+02 -.184E+02 -.605E+02 -.336E+02 0.150E+02 0.156E+01 -.657E+00 0.352E+01 -.262E-02 -.260E-03 0.108E-02
0.332E+02 -.419E+02 0.679E+01 -.381E+02 0.479E+02 -.352E+01 0.475E+01 -.611E+01 -.349E+01 0.123E-02 -.227E-02 -.188E-03
-.678E+01 0.448E+02 0.728E+01 0.459E+01 -.457E+02 -.101E+02 0.197E+01 0.957E+00 0.283E+01 0.265E-02 -.214E-02 -.115E-03
-.850E+01 -.621E+02 0.337E+02 0.682E+01 0.653E+02 -.310E+02 0.171E+01 -.303E+01 -.255E+01 0.279E-02 0.292E-02 0.144E-02
-.595E+02 -.486E+02 -.398E+02 0.569E+02 0.503E+02 0.401E+02 0.264E+01 -.157E+01 -.391E+00 -.200E-02 -.383E-02 -.590E-03
-.726E+01 0.609E+02 -.315E+02 0.373E+01 -.617E+02 0.338E+02 0.364E+01 0.886E+00 -.248E+01 0.388E-02 0.266E-02 -.152E-02
0.237E+02 -.968E+02 -.519E+02 -.242E+02 0.997E+02 0.518E+02 0.380E+00 -.303E+01 0.344E+00 0.200E-02 -.184E-02 -.662E-03
0.766E+01 -.330E+02 0.302E+02 -.533E+01 0.326E+02 -.278E+02 -.232E+01 0.394E+00 -.240E+01 0.123E-02 -.319E-02 0.556E-03
0.913E+02 -.115E+03 -.182E+02 -.923E+02 0.118E+03 0.183E+02 0.805E+00 -.271E+01 -.121E+00 0.121E-02 -.296E-02 -.197E-02
-.146E+02 0.380E+01 -.262E+02 0.188E+02 0.100E+01 0.249E+02 -.435E+01 -.472E+01 0.134E+01 -.594E-04 0.239E-02 0.710E-03
-.310E+02 -.280E+01 -.147E+02 0.275E+02 0.419E+01 0.189E+02 0.341E+01 -.146E+01 -.416E+01 0.159E-02 -.696E-03 0.440E-04
0.505E+02 0.791E+01 0.298E+02 -.498E+02 -.903E+01 -.304E+02 -.700E+00 0.103E+01 0.586E+00 -.244E-02 0.357E-02 -.127E-02
-.650E+02 -.132E+02 -.228E+02 0.625E+02 0.143E+02 0.217E+02 0.251E+01 -.113E+01 0.106E+01 0.345E-02 0.112E-02 -.429E-03
-.504E+02 0.702E+02 0.654E+02 0.539E+02 -.684E+02 -.702E+02 -.412E+01 -.210E+01 0.473E+01 0.213E-02 0.204E-02 -.427E-03
-.273E+02 -.761E+02 -.738E+02 0.270E+02 0.742E+02 0.770E+02 0.329E+00 0.187E+01 -.324E+01 0.221E-02 -.260E-02 0.268E-05
0.328E+02 0.683E+02 0.171E+02 -.243E+02 -.666E+02 -.227E+02 -.876E+01 -.189E+01 0.560E+01 -.296E-02 0.233E-02 0.408E-03
-.402E+02 -.649E+02 0.421E+02 0.571E+02 0.666E+02 -.520E+02 -.168E+02 -.170E+01 0.102E+02 -.177E-01 -.420E-02 -.175E-02
0.562E+01 0.618E+02 0.681E+02 0.279E+01 -.837E+02 -.812E+02 -.845E+01 0.218E+02 0.131E+02 0.238E-02 0.218E-02 -.152E-02
-.139E+02 0.574E+02 -.472E+02 0.339E+02 -.803E+02 0.517E+02 -.199E+02 0.228E+02 -.464E+01 -.211E-03 -.728E-02 -.107E-02
-.115E+02 -.816E+02 0.103E+03 0.355E+02 0.745E+02 -.127E+03 -.239E+02 0.703E+01 0.238E+02 -.183E-02 -.365E-02 -.267E-02
0.860E+02 -.652E+02 0.195E+02 -.111E+03 0.670E+02 -.338E+02 0.254E+02 -.178E+01 0.143E+02 0.157E-02 -.137E-02 0.508E-02
0.254E+02 0.113E+03 0.389E+02 -.233E+02 -.136E+03 -.342E+02 -.213E+01 0.232E+02 -.475E+01 -.215E-02 0.576E-02 -.404E-03
0.218E+01 0.656E+02 -.134E+02 0.453E+01 -.757E+02 -.562E+01 -.674E+01 0.100E+02 0.191E+02 -.228E-02 0.386E-02 0.177E-02
0.145E+03 0.109E+03 -.765E+02 -.169E+03 -.115E+03 0.907E+02 0.239E+02 0.624E+01 -.142E+02 -.517E-02 -.258E-02 0.132E-02
0.569E+02 -.288E+02 -.340E+02 -.801E+02 0.398E+02 0.388E+02 0.231E+02 -.110E+02 -.494E+01 -.574E-02 -.331E-02 0.131E-03
-.303E+02 -.841E+01 0.669E+02 0.180E+02 0.140E+02 -.806E+02 0.124E+02 -.567E+01 0.136E+02 0.158E-02 0.230E-02 0.108E-03
-.610E+02 -.135E+03 -.854E+02 0.688E+02 0.156E+03 0.103E+03 -.759E+01 -.215E+02 -.172E+02 0.591E-03 -.381E-02 0.163E-02
-.145E+01 -.230E+02 0.119E+03 0.124E+01 0.208E+02 -.144E+03 0.301E+00 0.226E+01 0.250E+02 -.117E-02 -.312E-02 0.338E-05
-.111E+03 0.560E+02 -.576E+02 0.128E+03 -.662E+02 0.631E+02 -.166E+02 0.101E+02 -.554E+01 0.445E-02 0.276E-02 -.722E-03
-.711E+02 0.558E+02 0.633E+02 0.883E+02 -.700E+02 -.860E+02 -.171E+02 0.141E+02 0.226E+02 -.183E-03 -.582E-02 -.436E-03
0.325E+02 -.723E+02 0.182E+03 -.368E+02 0.785E+02 -.210E+03 0.416E+01 -.593E+01 0.280E+02 -.479E-03 -.783E-02 0.855E-02
0.857E+02 -.162E+02 -.847E+01 -.106E+03 0.342E+02 -.285E+01 0.202E+02 -.179E+02 0.113E+02 0.314E-02 0.307E-02 0.357E-04
-.744E+02 0.938E+01 -.125E+01 0.788E+02 -.526E-01 -.565E+01 -.449E+01 -.938E+01 0.689E+01 0.240E-02 0.369E-02 -.254E-02
-.458E+02 0.352E+02 0.136E+03 0.580E+02 -.515E+02 -.158E+03 -.122E+02 0.162E+02 0.221E+02 0.343E-02 -.613E-02 -.116E-02
0.219E+02 -.108E+03 -.104E+03 -.269E+02 0.119E+03 0.122E+03 0.502E+01 -.108E+02 -.172E+02 0.316E-02 -.237E-02 -.214E-03
-.307E+02 0.652E+02 0.548E+02 0.307E+02 -.650E+02 -.527E+02 0.308E+00 -.795E-01 -.230E+01 0.104E-02 -.163E-03 -.206E-02
0.123E+03 0.567E+02 -.952E+01 -.141E+03 -.655E+02 0.122E+02 0.179E+02 0.872E+01 -.264E+01 -.938E-03 0.902E-02 0.704E-03
0.730E+02 0.116E+03 -.106E+03 -.760E+02 -.133E+03 0.126E+03 0.290E+01 0.167E+02 -.198E+02 -.358E-02 0.343E-02 -.527E-03
-.861E+02 0.696E+02 0.458E+02 0.976E+02 -.918E+02 -.478E+02 -.114E+02 0.222E+02 0.202E+01 0.374E-02 0.151E-02 0.241E-03
0.103E+03 0.347E+02 0.119E+03 -.111E+03 -.281E+02 -.142E+03 0.865E+01 -.661E+01 0.231E+02 -.258E-02 0.221E-02 -.132E-02
-.312E+02 -.475E+02 -.595E+02 0.393E+02 0.467E+02 0.772E+02 -.812E+01 0.861E+00 -.177E+02 -.117E-02 0.207E-02 0.232E-03
-.158E+03 -.267E+01 -.374E+02 0.179E+03 -.206E+01 0.408E+02 -.211E+02 0.490E+01 -.323E+01 0.433E-02 0.191E-02 -.984E-04
-.278E+02 0.632E+02 0.417E+02 0.412E+02 -.870E+02 -.496E+02 -.136E+02 0.235E+02 0.807E+01 0.213E-02 -.142E-02 0.331E-02
0.108E+02 0.416E+02 0.349E+02 -.249E+02 -.400E+02 -.259E+02 0.141E+02 -.159E+01 -.928E+01 0.695E-02 0.241E-02 -.225E-02
-.452E+02 0.161E+01 -.470E+02 0.565E+02 -.510E+01 0.568E+02 -.106E+02 0.346E+01 -.921E+01 -.561E-02 -.239E-02 0.600E-02
-.344E+02 0.392E+02 -.670E+02 0.387E+02 -.552E+02 0.700E+02 -.440E+01 0.160E+02 -.296E+01 0.267E-02 -.328E-02 -.857E-03
0.436E+02 -.638E+02 -.493E+00 -.381E+02 0.682E+02 0.115E+02 -.552E+01 -.460E+01 -.111E+02 -.705E-02 0.105E-02 -.940E-03
-.175E+02 0.411E+02 -.110E+02 0.145E+02 -.493E+02 0.125E+02 0.293E+01 0.817E+01 -.149E+01 0.308E-02 0.184E-02 -.775E-03
0.420E+02 0.527E+02 0.688E+00 -.433E+02 -.476E+02 0.273E+01 0.141E+01 -.518E+01 -.329E+01 -.252E-02 0.114E-02 -.262E-03
-.125E+03 -.340E+01 -.644E+02 0.127E+03 0.139E+02 0.811E+02 -.216E+01 -.105E+02 -.167E+02 0.156E-02 0.113E-02 0.102E-02
-.249E+02 -.130E+02 -.469E+02 0.302E+02 0.163E+02 0.449E+02 -.535E+01 -.338E+01 0.192E+01 -.530E-02 0.437E-03 -.713E-03
-.663E+02 -.873E+02 -.484E+02 0.665E+02 0.836E+02 0.574E+02 -.207E+00 0.375E+01 -.904E+01 -.525E-03 -.339E-02 0.230E-03
0.189E+02 -.728E+01 0.647E+01 -.144E+02 0.411E+01 -.311E+01 -.481E+01 0.301E+01 -.333E+01 -.268E-03 -.199E-02 0.756E-03
-.110E+02 -.394E+02 -.706E+02 0.256E+02 0.254E+02 0.773E+02 -.146E+02 0.137E+02 -.659E+01 -.239E-02 -.395E-02 -.746E-03
-.289E+01 0.190E+02 -.587E+01 -.337E+00 -.194E+02 0.862E+01 0.325E+01 0.379E+00 -.272E+01 0.597E-04 -.303E-03 0.332E-03
0.129E+02 -.308E+02 0.249E+02 -.176E+02 0.282E+02 -.283E+02 0.471E+01 0.256E+01 0.339E+01 0.144E-02 -.113E-02 0.198E-03
0.249E+02 -.796E+02 -.502E+02 -.236E+02 0.784E+02 0.497E+02 -.742E+00 0.154E+01 0.514E+00 0.490E-02 0.204E-02 0.239E-03
0.554E+01 0.246E+02 -.436E+01 -.314E+01 -.254E+02 0.339E+01 -.243E+01 0.678E+00 0.860E+00 0.231E-02 -.579E-03 -.525E-04
0.426E+02 -.385E+02 0.826E+02 -.403E+02 0.385E+02 -.874E+02 -.249E+01 0.191E+00 0.507E+01 -.166E-02 0.285E-03 -.634E-03
-.307E+02 -.395E+02 -.723E+01 0.320E+02 0.384E+02 0.510E+01 -.132E+01 0.109E+01 0.224E+01 0.125E-02 0.938E-03 0.202E-03
-.283E+02 0.586E+02 0.229E+02 0.278E+02 -.562E+02 -.222E+02 0.687E+00 -.244E+01 -.915E+00 0.376E-02 0.174E-02 -.176E-02
-.241E+02 -.291E+02 0.502E+01 0.261E+02 0.316E+02 -.454E+01 -.220E+01 -.236E+01 -.430E+00 0.285E-02 -.731E-03 0.230E-02
0.431E+02 -.233E+02 0.257E+02 -.489E+02 0.253E+02 -.284E+02 0.590E+01 -.206E+01 0.287E+01 -.681E-03 0.343E-03 -.957E-04
-.265E+02 -.380E+02 -.618E+00 0.293E+02 0.442E+02 0.864E-01 -.275E+01 -.619E+01 0.502E+00 0.739E-03 0.310E-03 -.535E-04
0.167E+02 0.650E+02 0.294E+02 -.168E+02 -.711E+02 -.330E+02 0.947E-01 0.610E+01 0.351E+01 -.706E-03 -.351E-04 -.111E-03
-.617E+02 0.268E+02 0.277E+02 0.671E+02 -.291E+02 -.314E+02 -.539E+01 0.232E+01 0.370E+01 -.254E-03 0.139E-03 0.174E-03
0.221E+02 0.176E+02 -.449E+02 -.253E+02 -.198E+02 0.506E+02 0.319E+01 0.247E+01 -.580E+01 -.331E-03 -.393E-03 -.225E-03
-.106E+02 -.590E+02 0.386E+02 0.106E+02 0.636E+02 -.437E+02 0.108E-01 -.451E+01 0.522E+01 0.362E-04 -.537E-03 -.405E-03
0.389E+02 -.341E+02 0.821E+01 -.436E+02 0.396E+02 -.779E+01 0.453E+01 -.545E+01 -.415E+00 0.360E-03 -.725E-03 0.153E-03
-.819E+01 0.172E+02 0.395E+02 0.909E+01 -.189E+02 -.445E+02 -.914E+00 0.167E+01 0.499E+01 0.219E-03 0.415E-04 -.255E-04
0.684E+01 -.427E+02 -.216E+02 -.661E+01 0.461E+02 0.254E+02 -.235E+00 -.342E+01 -.381E+01 0.329E-03 -.565E-03 0.100E-03
0.118E+02 -.199E+02 0.232E+02 -.133E+02 0.227E+02 -.271E+02 0.207E+01 -.289E+01 0.409E+01 0.839E-03 0.713E-03 -.512E-03
0.322E+02 -.121E+02 0.168E+02 -.365E+02 0.149E+02 -.187E+02 0.428E+01 -.279E+01 0.191E+01 0.479E-03 -.281E-03 -.468E-04
0.383E+01 -.296E+02 0.354E+01 -.132E+01 0.354E+02 -.271E+01 -.233E+01 -.539E+01 -.879E+00 -.715E-03 0.367E-03 -.159E-03
-.146E+02 -.813E+01 -.376E+02 0.166E+02 0.905E+01 0.427E+02 -.187E+01 -.834E+00 -.506E+01 0.414E-03 0.393E-04 -.131E-03
-.377E+02 0.291E+02 -.951E+01 0.422E+02 -.320E+02 0.112E+02 -.434E+01 0.293E+01 -.170E+01 0.861E-03 0.345E-03 -.682E-03
-.288E+02 -.220E+02 -.107E+02 0.331E+02 0.251E+02 0.121E+02 -.431E+01 -.308E+01 -.142E+01 0.343E-03 -.226E-03 0.439E-04
-.353E+02 0.162E+02 0.783E+01 0.404E+02 -.178E+02 -.785E+01 -.502E+01 0.165E+01 -.328E-01 0.369E-03 -.255E-03 0.855E-05
0.355E+02 -.436E+01 -.310E+02 -.389E+02 0.410E+01 0.342E+02 0.429E+01 0.686E+00 -.292E+01 0.840E-03 -.194E-04 0.294E-03
0.110E+02 0.314E+02 -.187E+02 -.128E+02 -.358E+02 0.216E+02 0.184E+01 0.437E+01 -.289E+01 0.649E-03 0.133E-03 -.597E-04
0.463E+02 -.161E+02 0.364E+02 -.504E+02 0.169E+02 -.394E+02 0.416E+01 -.105E+01 0.275E+01 -.346E-03 0.549E-03 -.583E-03
0.366E+01 -.449E+02 0.164E+02 -.610E+01 0.496E+02 -.182E+02 0.248E+01 -.468E+01 0.173E+01 0.103E-03 -.162E-03 -.241E-03
0.214E+02 0.347E+02 0.296E+02 -.242E+02 -.377E+02 -.329E+02 0.284E+01 0.301E+01 0.334E+01 0.676E-03 0.141E-03 -.355E-03
0.150E+02 -.520E+02 -.566E+02 -.158E+02 0.567E+02 0.614E+02 0.661E+00 -.472E+01 -.507E+01 -.867E-03 0.309E-03 0.456E-03
-----------------------------------------------------------------------------------------------
0.675E+02 -.112E+03 -.553E+02 0.625E-12 -.192E-12 0.149E-12 -.675E+02 0.112E+03 0.553E+02 0.231E-02 -.135E-01 0.101E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.15768 6.52662 8.54417 -0.297038 -0.175808 0.403388
7.99191 5.42297 8.32082 0.027062 -0.002593 0.006856
3.56379 4.59698 0.20146 -1.150006 0.254006 -1.055157
2.13018 8.23611 2.71451 0.098013 0.009573 -0.021546
6.95333 8.42123 0.24936 -0.230811 -0.075016 0.093315
6.28088 5.47006 6.79975 -0.196852 0.056401 0.044702
2.16993 1.18230 5.08217 -0.095305 -0.148647 -0.168381
5.39552 4.56278 2.74289 -0.272433 -0.199687 0.244743
5.47435 1.11060 9.42017 0.033730 -0.074881 0.127055
0.15365 4.94846 5.49127 0.184483 -0.148131 0.294976
4.41852 0.07153 6.90232 0.067702 0.041083 0.041070
2.22152 2.48196 9.85256 -0.135203 -0.161719 -0.219712
10.10826 1.13170 8.93612 -0.212878 -0.018166 0.055839
8.59236 8.92886 4.21903 0.033423 0.239204 0.163078
6.08190 1.68950 2.11825 0.035130 0.127971 -0.100384
9.96289 7.09904 0.75630 0.125341 0.119685 -0.186083
8.81250 3.44870 7.34575 -0.089044 -0.086566 0.245696
6.13945 2.55594 6.98381 0.012355 0.035051 -0.015565
1.49639 2.08630 2.41449 -0.154349 0.112635 -0.028410
5.88975 8.19089 5.43121 -0.069732 0.089490 -0.032819
0.25788 9.50017 6.52568 -0.071478 -0.076385 0.043989
5.05404 8.94782 2.56375 -0.025223 -0.079108 0.001450
0.24907 6.94213 7.83743 0.018391 -0.000558 -0.016468
8.32401 5.99554 3.25554 -0.581192 -0.389799 -0.038199
9.31147 1.31740 1.83439 -0.011807 0.030394 -0.005850
6.23115 7.45844 9.28819 -0.260895 -0.181398 -0.006149
4.90136 4.61713 1.14290 0.114017 -0.064361 0.173340
2.06524 0.90088 3.46529 -0.047666 0.005560 -0.026877
2.41743 1.66505 1.10357 0.021375 -0.093166 -0.166365
3.61408 3.23450 9.36699 0.216470 -0.016487 0.057421
5.56250 4.00924 6.52871 0.018733 0.089983 0.009167
6.03443 8.09795 1.58026 0.049530 0.186413 0.011380
6.24119 6.60158 5.59284 -0.031218 -0.043518 0.074720
4.25556 0.42358 8.50530 -0.078129 -0.008789 -0.031625
5.17532 1.65788 0.75468 -0.167014 0.003560 -0.123795
8.14493 7.60016 3.40701 0.028710 -0.052130 -0.041338
6.04967 2.41414 8.59875 0.197076 -0.097837 0.009541
5.34309 1.31157 6.30463 0.091026 0.061019 0.058670
0.51478 6.67135 9.44964 -0.039845 -0.015897 -0.056472
1.55651 1.43094 8.78702 0.057455 -0.121538 -0.124581
1.36256 4.60031 4.48306 -0.146869 0.251944 -0.452853
8.77838 6.86293 7.69464 0.030445 0.033892 0.008026
1.03829 7.93628 1.49751 -0.046220 -0.044184 -0.008361
7.70293 2.48186 6.55081 0.026448 -0.129311 0.027195
9.34075 2.54667 8.62118 0.028299 0.076157 0.037264
6.84666 5.27976 3.02881 0.384056 0.154072 -0.230475
4.96974 8.31108 4.07694 -0.078687 -0.055637 0.026966
5.03358 8.67722 6.79185 -0.059408 0.104181 -0.063593
9.81277 8.58699 5.27578 0.088590 -0.042181 0.031289
3.52718 8.84512 1.96529 0.094990 0.039362 0.077201
5.79740 0.23080 2.79896 -0.040658 0.029923 0.054777
0.79120 5.79577 6.75765 0.015623 0.171643 0.135206
9.96624 3.50790 6.17099 -0.171359 -0.247680 0.219657
9.02671 5.48869 4.67192 0.000496 0.104736 -0.256011
2.63538 2.73555 5.18060 0.715088 -0.033656 0.574026
9.80211 0.71943 0.35181 -0.144944 -0.072967 0.035242
3.74970 6.09171 9.46115 -0.048425 -0.182666 -0.118057
8.64759 8.19254 0.47336 -0.029382 -0.040910 0.022054
3.19939 10.15828 5.73772 0.089709 -0.105558 0.119023
1.21270 8.32952 7.38095 0.005016 0.016725 -0.043553
5.51763 2.89625 3.17981 -0.070763 -0.109264 -0.029952
7.74256 2.02901 1.63876 -0.029988 0.027309 0.002997
0.76422 0.87815 5.93574 -0.279925 -0.167245 0.032806
3.70707 4.95308 4.91660 0.061478 -0.342938 0.127763
6.81667 10.04723 9.55565 0.029488 -0.059401 0.023858
9.31553 0.14726 3.24240 0.005926 -0.034435 -0.025986
1.32190 3.99289 0.09539 0.609046 0.361558 0.006929
9.31075 10.02316 7.87907 -0.033238 -0.068450 -0.105905
4.03917 5.48576 3.60891 -0.137475 0.201017 0.267653
7.20502 9.41950 5.29129 -0.007269 -0.000591 0.105862
9.36346 5.65042 1.77502 0.211016 0.013579 -0.224578
2.57299 4.05143 4.86621 -0.226261 0.150831 0.045242
2.87408 6.38588 9.00252 0.101955 -0.081000 0.164548
9.05924 9.13691 0.38981 0.046645 -0.053941 -0.030328
3.17970 9.26822 5.23310 -0.027748 0.034967 -0.100151
1.99567 7.97217 6.82501 0.004388 0.005098 -0.005429
5.04970 2.54034 4.01709 -0.012533 0.310832 -0.019165
7.73537 2.70072 0.85816 -0.049819 -0.007599 0.036914
0.09372 1.64471 5.99997 -0.080924 0.039885 -0.000944
6.99911 9.70818 8.52642 -0.019256 -0.005244 -0.000495
9.35714 0.89652 4.06638 0.003761 -0.034472 -0.073029
0.92839 4.57668 9.40520 0.543565 -0.068912 0.207047
8.44503 0.41409 7.49615 0.030218 0.002785 0.005364
4.46979 6.46342 3.76305 0.184731 0.409313 -0.051957
7.57593 9.58706 6.30291 0.099503 0.083512 0.007974
0.06637 5.06614 2.11365 0.127184 -0.047660 0.007394
7.67932 0.49979 9.83351 -0.016853 0.010854 -0.010764
0.20264 9.95461 3.23193 0.023550 -0.001481 -0.050708
0.43648 3.84792 0.75205 0.881026 0.430037 0.207648
8.95933 9.16388 8.45576 0.025486 0.014976 0.005632
3.13937 5.70217 2.98473 0.041969 -0.244854 -0.209054
6.70951 0.17203 4.94841 0.038023 -0.000842 0.015331
8.77587 5.01872 1.08381 0.056381 0.007298 0.038333
3.59168 5.66334 5.64571 -0.058004 0.066747 -0.260496
-----------------------------------------------------------------------------------
total drift: -0.045619 -0.015115 0.009633
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -628.0854884279 eV
energy without entropy= -628.0297975786 energy(sigma->0) = -628.06692481
d Force = 0.2369245E+00[ 0.163E+00, 0.311E+00] d Energy = 0.2366753E+00 0.249E-03
d Force =-0.8541439E+01[-0.884E+01,-0.824E+01] d Ewald =-0.8540837E+01-0.602E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.236675 1 .order -0.236924 -0.310576 -0.163273
(g-gl).g = 0.863E+00 g.g = 0.854E+00 gl.gl = 0.738E+00
g(Force) = 0.854E+00 g(Stress)= 0.000E+00 ortho =-0.535E-02
gamma = 1.16942
trial = 0.36614
opt step = 0.77198 (harmonic = 0.77198) maximal distance =0.09206556
next E = -628.176226 (d E = -0.32741)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.9724468E-02 (-0.5236198E+01)
number of electron 379.0000112 magnetization
augmentation part 18.6977455 magnetization
free energy = -0.628095210573E+03 energy without entropy= -0.628039576496E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 2) ---------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) :-0.9480794E-01 (-0.1170996E+00)
number of electron 379.0000113 magnetization
augmentation part 18.7002273 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8444
0.8444
free energy = -0.628190018517E+03 energy without entropy= -0.628134381645E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 3) ---------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) : 0.1044119E-01 (-0.2734751E-02)
number of electron 379.0000113 magnetization
augmentation part 18.6957940 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3322
1.1078 1.5566
free energy = -0.628179577330E+03 energy without entropy= -0.628123936288E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 4) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) : 0.3263575E-02 (-0.2183862E-02)
number of electron 379.0000113 magnetization
augmentation part 18.6940681 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2536
1.8505 1.0105 0.8997
free energy = -0.628176313755E+03 energy without entropy= -0.628120671875E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 5) ---------------------------------------
eigenvalue-minimisations : 4432
total energy-change (2. order) :-0.9037613E-04 (-0.4264023E-03)
number of electron 379.0000113 magnetization
augmentation part 18.6943496 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3263
2.3127 1.0878 1.0878 0.8168
free energy = -0.628176404132E+03 energy without entropy= -0.628120763499E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 6) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) :-0.7885084E-04 (-0.1880243E-03)
number of electron 379.0000113 magnetization
augmentation part 18.6939714 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2625
2.2881 0.9965 0.9965 1.0158 1.0158
free energy = -0.628176482982E+03 energy without entropy= -0.628120843364E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 7) ---------------------------------------
eigenvalue-minimisations : 4384
total energy-change (2. order) : 0.3575776E-04 (-0.2591643E-04)
number of electron 379.0000113 magnetization
augmentation part 18.6942674 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3047
2.4889 1.0317 1.0317 1.2656 1.2656 0.7445
free energy = -0.628176447225E+03 energy without entropy= -0.628120807112E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 8) ---------------------------------------
eigenvalue-minimisations : 4432
total energy-change (2. order) :-0.2718210E-05 (-0.1148001E-04)
number of electron 379.0000113 magnetization
augmentation part 18.6943488 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3140
2.5887 1.4669 1.4669 0.9553 0.9553 0.9606 0.8045
free energy = -0.628176449943E+03 energy without entropy= -0.628120809724E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 9) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.1814111E-05 (-0.6005744E-06)
number of electron 379.0000113 magnetization
augmentation part 18.6943488 magnetization
free energy = -0.628176448129E+03 energy without entropy= -0.628120807953E+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 -86.8252 2 -84.9012 3 -86.9072 4 -86.0466 5 -86.4344
6 -86.3442 7 -86.3116 8 -86.3114 9 -86.4823 10 -86.8452
11 -87.0623 12 -86.0903 13 -86.4750 14 -85.8728 15 -86.5931
16 -86.4598 17 -86.2149 18 -86.7378 19 -85.8182 20 -86.7228
21 -85.8952 22 -87.0382 23 -86.7290 24 -86.5877 25 -86.2245
26 -73.0084 27 -72.7758 28 -72.6720 29 -72.3647 30 -72.4642
31 -72.8762 32 -72.6548 33 -73.1020 34 -72.9182 35 -72.5227
36 -72.5751 37 -72.5910 38 -73.0024 39 -72.5889 40 -72.6046
41 -72.6562 42 -72.1896 43 -72.6452 44 -72.5966 45 -72.5515
46 -72.5362 47 -72.9719 48 -73.1714 49 -72.2546 50 -72.6210
51 -72.9743 52 -72.8611 53 -72.6855 54 -72.9015 55 -73.0638
56 -72.9306 57 -65.4229 58 -64.8197 59 -65.1368 60 -64.8627
61 -64.7931 62 -65.2195 63 -64.6670 64 -64.8243 65 -50.0147
66 -50.2032 67 -50.2206 68 -49.9423 69 -50.7368 70 -49.8837
71 -50.1225 72 -30.3203 73 -36.0975 74 -35.6479 75 -36.1969
76 -35.8767 77 -35.7891 78 -36.0158 79 -35.7177 80 -34.5060
81 -34.5048 82 -33.8499 83 -34.4449 84 -34.1767 85 -34.4145
86 -34.2457 87 -34.3879 88 -34.4147 89 -34.0062 90 -34.2766
91 -33.8188 92 -34.2052 93 -34.1888 94 -35.2529
E-fermi : 4.3813 XC(G=0): -9.0656 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2914 2.00000
2 -18.1544 2.00000
3 -17.9782 2.00000
4 -17.7297 2.00000
5 -17.7015 2.00000
6 -17.5965 2.00000
7 -17.4872 2.00000
8 -17.3617 2.00000
9 -17.3301 2.00000
10 -17.2693 2.00000
11 -17.1967 2.00000
12 -17.1039 2.00000
13 -17.0149 2.00000
14 -16.9361 2.00000
15 -16.8829 2.00000
16 -16.7907 2.00000
17 -16.7842 2.00000
18 -16.7411 2.00000
19 -16.6666 2.00000
20 -16.6454 2.00000
21 -16.5574 2.00000
22 -16.5409 2.00000
23 -16.4910 2.00000
24 -16.4162 2.00000
25 -16.3760 2.00000
26 -16.3627 2.00000
27 -16.3154 2.00000
28 -16.2440 2.00000
29 -16.2080 2.00000
30 -16.1642 2.00000
31 -15.9139 2.00000
32 -13.9385 2.00000
33 -13.6526 2.00000
34 -13.2818 2.00000
35 -13.2339 2.00000
36 -13.0344 2.00000
37 -12.9715 2.00000
38 -12.7450 2.00000
39 -12.7329 2.00000
40 -10.0409 2.00000
41 -9.9967 2.00000
42 -9.5334 2.00000
43 -9.4770 2.00000
44 -9.2486 2.00000
45 -8.7038 2.00000
46 -8.5746 2.00000
47 -7.5866 2.00000
48 -7.3321 2.00000
49 -7.0520 2.00000
50 -6.9608 2.00000
51 -6.7825 2.00000
52 -6.7020 2.00000
53 -6.6548 2.00000
54 -6.5166 2.00000
55 -6.3969 2.00000
56 -6.2751 2.00000
57 -6.1443 2.00000
58 -5.8530 2.00000
59 -5.8057 2.00000
60 -5.6062 2.00000
61 -5.4806 2.00000
62 -5.4161 2.00000
63 -5.1975 2.00000
64 -5.0322 2.00000
65 -4.9556 2.00000
66 -4.8397 2.00000
67 -4.7788 2.00000
68 -4.6923 2.00000
69 -4.6573 2.00000
70 -4.5794 2.00000
71 -4.5140 2.00000
72 -4.4262 2.00000
73 -4.3833 2.00000
74 -4.1549 2.00000
75 -4.1313 2.00000
76 -4.1199 2.00000
77 -4.0084 2.00000
78 -3.9932 2.00000
79 -3.8656 2.00000
80 -3.7610 2.00000
81 -3.7291 2.00000
82 -3.6674 2.00000
83 -3.6501 2.00000
84 -3.6193 2.00000
85 -3.5796 2.00000
86 -3.5069 2.00000
87 -3.4202 2.00000
88 -3.3829 2.00000
89 -3.3529 2.00000
90 -3.3037 2.00000
91 -3.1883 2.00000
92 -3.1168 2.00000
93 -3.0975 2.00000
94 -2.9920 2.00000
95 -2.9378 2.00000
96 -2.9066 2.00000
97 -2.8118 2.00000
98 -2.7656 2.00000
99 -2.6756 2.00000
100 -2.6145 2.00000
101 -2.5698 2.00000
102 -2.5215 2.00000
103 -2.5117 2.00000
104 -2.4336 2.00000
105 -2.3604 2.00000
106 -2.2996 2.00000
107 -2.2307 2.00000
108 -2.1897 2.00000
109 -2.1294 2.00000
110 -2.0983 2.00000
111 -2.0921 2.00000
112 -1.9061 2.00000
113 -1.8343 2.00000
114 -1.8123 2.00000
115 -1.7723 2.00000
116 -1.7667 2.00000
117 -1.6773 2.00000
118 -1.6594 2.00000
119 -1.5855 2.00000
120 -1.5054 2.00000
121 -1.4931 2.00000
122 -1.4078 2.00000
123 -1.3678 2.00000
124 -1.3241 2.00000
125 -1.2851 2.00000
126 -1.2645 2.00000
127 -1.2350 2.00000
128 -1.1842 2.00000
129 -1.0634 2.00000
130 -1.0375 2.00000
131 -1.0009 2.00000
132 -0.9777 2.00000
133 -0.9374 2.00000
134 -0.8950 2.00000
135 -0.8158 2.00000
136 -0.7730 2.00000
137 -0.7403 2.00000
138 -0.6984 2.00000
139 -0.6679 2.00000
140 -0.6437 2.00000
141 -0.5757 2.00000
142 -0.5283 2.00000
143 -0.5037 2.00000
144 -0.4787 2.00000
145 -0.4342 2.00000
146 -0.3869 2.00000
147 -0.3688 2.00000
148 -0.3502 2.00000
149 -0.3040 2.00000
150 -0.2787 2.00000
151 -0.2396 2.00000
152 -0.2211 2.00000
153 -0.1758 2.00000
154 -0.1024 2.00000
155 -0.0714 2.00000
156 -0.0170 2.00000
157 0.0036 2.00000
158 0.0729 2.00000
159 0.1214 2.00000
160 0.1400 2.00000
161 0.1732 2.00000
162 0.2060 2.00000
163 0.2728 2.00000
164 0.3202 2.00000
165 0.3883 2.00000
166 0.4222 2.00000
167 0.4534 2.00000
168 0.5108 2.00000
169 0.5635 2.00000
170 0.6381 2.00000
171 0.6696 2.00000
172 0.7053 2.00000
173 0.7800 2.00000
174 0.8304 2.00000
175 0.9532 2.00000
176 0.9798 2.00000
177 1.0358 2.00000
178 1.1572 2.00000
179 1.2242 2.00000
180 1.4388 2.00000
181 1.5437 2.00000
182 1.6404 2.00000
183 1.6608 2.00000
184 1.8418 2.00000
185 1.8448 2.00000
186 2.3276 2.00000
187 2.6568 2.00000
188 2.9981 2.00000
189 3.4873 2.00000
190 4.3793 1.01682
191 5.1378 -0.00000
192 6.0293 -0.00000
193 6.1179 -0.00000
194 6.3286 -0.00000
195 6.7915 -0.00000
196 6.9893 -0.00000
197 7.1273 -0.00000
198 7.2308 -0.00000
199 7.4594 -0.00000
200 7.5778 -0.00000
201 7.6353 -0.00000
202 7.8733 -0.00000
203 8.0046 -0.00000
204 8.0478 -0.00000
205 8.1980 -0.00000
206 8.2530 -0.00000
207 8.2711 -0.00000
208 8.4210 -0.00000
209 8.4925 -0.00000
210 8.5735 -0.00000
211 8.6499 -0.00000
212 8.7745 -0.00000
213 8.8145 -0.00000
214 8.8548 -0.00000
215 8.9210 -0.00000
216 8.9966 -0.00000
217 9.0331 -0.00000
218 9.0639 -0.00000
219 9.1480 -0.00000
220 9.1979 -0.00000
221 9.3251 -0.00000
222 9.4014 -0.00000
223 9.4263 -0.00000
224 9.4558 -0.00000
225 9.5462 -0.00000
226 9.5941 -0.00000
227 9.6504 -0.00000
228 9.7491 0.00000
229 9.8578 0.00000
230 9.9131 0.00000
231 9.9524 0.00000
232 9.9840 0.00000
233 10.0507 0.00000
234 10.0814 0.00000
235 10.1817 0.00000
236 10.2214 0.00000
237 10.2618 0.00000
238 10.2830 0.00000
239 10.3794 0.00000
240 10.4411 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2669 2.00000
2 -18.1860 2.00000
3 -17.9765 2.00000
4 -17.7221 2.00000
5 -17.6854 2.00000
6 -17.6493 2.00000
7 -17.4428 2.00000
8 -17.3401 2.00000
9 -17.3238 2.00000
10 -17.2783 2.00000
11 -17.2476 2.00000
12 -17.0714 2.00000
13 -17.0218 2.00000
14 -16.9291 2.00000
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16 -16.7922 2.00000
17 -16.7704 2.00000
18 -16.7394 2.00000
19 -16.6727 2.00000
20 -16.6458 2.00000
21 -16.5661 2.00000
22 -16.5474 2.00000
23 -16.4662 2.00000
24 -16.4538 2.00000
25 -16.3974 2.00000
26 -16.3497 2.00000
27 -16.2859 2.00000
28 -16.2349 2.00000
29 -16.2084 2.00000
30 -16.1686 2.00000
31 -15.9162 2.00000
32 -13.9397 2.00000
33 -13.6522 2.00000
34 -13.2781 2.00000
35 -13.2332 2.00000
36 -13.0359 2.00000
37 -12.9779 2.00000
38 -12.7417 2.00000
39 -12.7351 2.00000
40 -10.0449 2.00000
41 -9.9969 2.00000
42 -9.5354 2.00000
43 -9.4745 2.00000
44 -9.2414 2.00000
45 -8.7014 2.00000
46 -8.5692 2.00000
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50 -6.9247 2.00000
51 -6.7648 2.00000
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61 -5.4231 2.00000
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99 -2.6581 2.00000
100 -2.6432 2.00000
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107 -2.2604 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
18.805 26.239 0.008 0.015 -0.001 0.016 0.029 -0.001
26.239 36.616 0.012 0.021 -0.001 0.022 0.041 -0.002
0.008 0.012 4.230 -0.003 -0.001 7.885 -0.005 -0.002
0.015 0.021 -0.003 4.223 0.002 -0.005 7.872 0.004
-0.001 -0.001 -0.001 0.002 4.228 -0.002 0.004 7.881
0.016 0.022 7.885 -0.005 -0.002 14.711 -0.009 -0.004
0.029 0.041 -0.005 7.872 0.004 -0.009 14.686 0.008
-0.001 -0.002 -0.002 0.004 7.881 -0.004 0.008 14.703
total augmentation occupancy for first ion, spin component: 1
8.247 -4.006 1.059 2.255 0.820 -0.431 -0.784 -0.343
-4.006 2.295 -0.806 -1.678 -0.553 0.299 0.498 0.218
1.059 -0.806 2.896 1.112 1.779 -0.851 -0.346 -0.637
2.255 -1.678 1.112 3.714 -0.326 -0.350 -0.955 0.049
0.820 -0.553 1.779 -0.326 4.777 -0.638 0.047 -1.487
-0.431 0.299 -0.851 -0.350 -0.638 0.264 0.113 0.228
-0.784 0.498 -0.346 -0.955 0.047 0.113 0.273 0.002
-0.343 0.218 -0.637 0.049 -1.487 0.228 0.002 0.483
------------------------ 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 -4077.19190 -4041.53993 -3744.54780 336.25953 -282.38165 248.45186
Hartree 2721.44081 2597.44732 2826.07224 1.19321 -176.95919 71.73157
E(xc) -1641.81714 -1641.40809 -1641.86792 0.43079 -0.47469 0.55224
Local -3908.94937 -3768.81854 -4304.09434 -305.50897 444.37479 -294.47041
n-local -105.27485 -100.52130 -98.21534 12.87853 -2.66387 0.41867
augment 90.79234 88.79614 86.57361 -2.94249 -0.51938 -1.18066
Kinetic 6447.14526 6396.50627 6403.02023 -53.69867 18.79153 -33.11741
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 3.5228160 7.8395341 4.3183500 -11.3880605 0.1675298 -7.6141383
in kB 5.3816992 11.9762185 6.5970123 -17.3971947 0.2559302 -11.6318883
external PRESSURE = 7.9849767 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
-----------------------------------------------------------------------------------------------
0.626E+02 0.416E+02 0.394E+02 -.618E+02 -.438E+02 -.441E+02 -.108E+01 0.212E+01 0.509E+01 -.181E-02 0.971E-03 -.517E-03
0.354E+02 0.608E+02 -.966E+02 -.390E+02 -.653E+02 0.100E+03 0.367E+01 0.445E+01 -.339E+01 0.119E-02 0.631E-03 -.496E-03
0.859E+02 -.834E+02 -.379E+02 -.836E+02 0.837E+02 0.344E+02 -.353E+01 0.410E+00 0.263E+01 -.230E-02 -.125E-02 -.169E-02
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-.179E+02 0.420E+01 0.511E+01 0.182E+02 0.297E+00 -.697E+01 -.487E+00 -.462E+01 0.197E+01 0.329E-03 0.217E-02 -.244E-03
-.536E+01 -.121E+02 -.710E+02 0.109E+02 0.121E+02 0.776E+02 -.573E+01 0.733E-01 -.656E+01 -.219E-03 0.102E-02 0.972E-03
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0.790E+01 -.937E+01 0.495E+01 -.143E+02 0.860E+01 0.484E+00 0.634E+01 0.745E+00 -.583E+01 -.240E-02 -.122E-02 0.770E-03
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-----------------------------------------------------------------------------------------------
0.705E+02 -.114E+03 -.530E+02 -.403E-12 -.711E-14 0.149E-12 -.705E+02 0.114E+03 0.530E+02 0.665E-02 -.449E-02 0.439E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.14588 6.51471 8.55800 -0.236998 -0.148476 0.454859
7.99034 5.42491 8.31918 0.016731 -0.019126 0.032879
3.53373 4.57557 0.18877 -1.190773 0.714199 -0.855836
2.13258 8.23419 2.71584 0.047405 0.009505 -0.093322
6.95297 8.41987 0.24958 -0.221436 -0.119817 0.114065
6.28045 5.47344 6.80311 -0.237066 0.078192 0.054432
2.16120 1.17078 5.07894 -0.008379 0.478676 -0.097439
5.39122 4.56505 2.74931 -0.089639 -0.020515 -0.402410
5.47286 1.10643 9.42298 0.078829 -0.048534 0.033258
0.15329 4.94113 5.50637 0.202303 -0.116496 -0.349797
4.41383 0.07350 6.90013 0.223297 0.095865 0.122241
2.23341 2.47529 9.84616 -0.400179 -0.447316 -0.264424
10.10550 1.13062 8.93374 -0.219396 0.007598 0.096559
8.59595 8.93571 4.22430 -0.170307 -0.199909 -0.097877
6.07355 1.69460 2.11842 0.022567 0.347256 -0.075145
9.96641 7.09883 0.75402 0.051719 0.101075 -0.147371
8.81154 3.44751 7.35012 -0.217607 -0.077826 0.220382
6.14542 2.55083 6.98788 0.049970 -0.012588 -0.021496
1.48491 2.08548 2.40327 -0.148499 0.196760 0.020086
5.89178 8.19598 5.43425 -0.081392 0.035136 -0.042231
0.25847 9.50191 6.52487 -0.149984 -0.149336 0.079952
5.05439 8.95809 2.56336 0.078773 -0.228185 0.036624
0.25026 6.94044 7.83489 -0.073435 0.062954 0.058678
8.33736 5.99774 3.25546 -0.750481 -0.464208 -0.188142
9.30110 1.31043 1.82951 0.037560 0.057919 0.056798
6.22535 7.45682 9.29105 -0.362458 -0.250038 -0.042924
4.85533 4.60767 1.13815 0.490730 -0.063343 0.724255
2.07434 0.92125 3.46220 -0.121263 -0.173799 -0.073762
2.41676 1.65746 1.10288 0.034407 -0.029880 -0.347231
3.62079 3.23095 9.36005 0.259225 -0.405641 -0.218257
5.57203 4.00625 6.54073 -0.039183 0.139412 -0.053635
6.03559 8.10141 1.58270 0.000483 0.257491 0.051167
6.23950 6.60404 5.59292 -0.060511 -0.048877 0.114352
4.25529 0.42170 8.50351 -0.090883 0.029118 0.030376
5.17071 1.65815 0.75352 -0.197216 -0.005382 -0.089882
8.14093 7.59752 3.40648 0.144288 0.307566 0.142777
6.05765 2.40927 8.60382 0.181111 -0.139057 -0.022661
5.34368 1.31094 6.30401 0.118875 0.094876 0.098752
0.51452 6.67006 9.44916 -0.011008 -0.020137 -0.184660
1.55286 1.42188 8.78365 0.192157 0.031447 -0.016552
1.35439 4.56783 4.49509 0.132001 0.415262 -0.360600
8.77710 6.86347 7.69379 0.133986 0.052096 0.002323
1.03725 7.93801 1.49676 0.055296 -0.010892 0.066293
7.70956 2.47405 6.54884 -0.063408 -0.104113 0.080545
9.33995 2.54793 8.62167 0.085193 0.003434 0.146379
6.85693 5.27782 3.01863 0.155762 0.055903 -0.259026
4.97462 8.32968 4.08039 -0.135692 -0.138099 -0.008556
5.03079 8.68192 6.79163 -0.054067 0.092291 -0.099226
9.81257 8.58626 5.27474 0.215460 -0.036089 0.147368
3.52939 8.84407 1.96774 0.029764 0.065389 0.052437
5.79813 0.23961 2.79822 -0.067017 -0.027918 0.105320
0.78800 5.79601 6.75181 0.139928 0.334440 0.410402
9.95984 3.50794 6.17623 -0.185252 -0.436164 0.333749
9.04147 5.48587 4.66049 0.037119 0.062067 -0.047430
2.62347 2.72932 5.19800 0.870115 -0.149918 0.623754
9.79801 0.71494 0.34843 -0.182098 -0.065687 0.054824
3.72822 6.07885 9.46708 0.052849 -0.011797 -0.303010
8.64781 8.18846 0.47458 -0.020077 0.049479 -0.011828
3.20041 0.01035 5.73599 0.035754 -0.282411 0.115611
1.21262 8.33069 7.38110 0.047931 -0.031983 -0.083828
5.49812 2.90934 3.17663 0.198068 -0.436261 -0.304916
7.73428 2.03095 1.64131 0.038742 0.010034 -0.019822
0.75781 0.87990 5.93644 -0.183550 -0.377205 -0.026987
3.70987 4.94253 4.90674 0.109873 0.676216 1.060956
6.81721 10.04535 9.55700 0.010435 -0.067015 0.014581
9.31592 0.14391 3.24380 0.038616 0.083795 -0.113685
1.36435 4.00534 0.09330 0.408113 0.444098 0.135618
9.31175 10.02344 7.87793 -0.061781 -0.104154 -0.106954
4.03955 5.47844 3.59973 -0.277537 0.319081 0.385088
7.20951 9.42128 5.29313 -0.068393 0.077239 0.158408
9.37081 5.64968 1.76937 0.164226 0.029667 -0.183125
2.58490 4.04575 4.88729 -0.882515 -0.124640 -0.243902
2.86518 6.39493 8.99693 0.114480 -0.124605 0.214555
9.06117 9.13406 0.38858 0.006908 -0.117948 -0.028712
3.17653 9.28330 5.23195 0.005964 -0.112520 -0.136072
1.99609 7.97274 6.82425 -0.016694 0.020760 0.013868
5.04776 2.55660 4.01583 -0.147499 0.193637 0.244899
7.73393 2.70130 0.85887 -0.068774 -0.007371 0.058360
0.09117 1.64428 6.00001 -0.189079 0.171307 0.006488
6.99860 9.70833 8.52685 -0.026785 -0.007944 -0.000242
9.35814 0.89638 4.06519 0.006061 -0.029459 -0.087741
0.94991 4.58767 9.40568 0.615979 -0.165085 0.271945
8.44640 0.41428 7.49653 0.005405 0.011934 -0.011865
4.46663 6.45458 3.75098 0.243275 0.555581 0.026045
7.58060 9.59036 6.30494 0.087450 0.091985 -0.009825
0.07147 5.06662 2.11165 0.158562 -0.071024 0.019583
7.67875 0.49972 9.83256 -0.014821 0.012973 -0.002869
0.20397 9.95308 3.22982 0.015587 -0.001207 -0.058346
0.48488 3.88108 0.77245 1.042598 0.397548 0.054691
8.96033 9.16547 8.45592 0.021319 0.002213 0.009352
3.15419 5.69846 2.95921 -0.048035 -0.292016 -0.130630
6.70982 0.17290 4.94841 0.066652 -0.036556 0.043122
8.77811 5.01696 1.08321 0.070479 0.014404 0.037721
3.57822 5.67546 5.65916 0.120793 -0.729308 -1.112528
-----------------------------------------------------------------------------------
total drift: -0.019291 -0.006458 0.014927
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -628.1764481287 eV
energy without entropy= -628.1208079529 energy(sigma->0) = -628.15790140
d Force = 0.9138492E-01[ 0.179E-02, 0.181E+00] d Energy = 0.9095970E-01 0.425E-03
d Force =-0.1016795E+02[-0.105E+02,-0.980E+01] d Ewald =-0.1016669E+02-0.126E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.1889398E+00 (-0.4036790E+01)
number of electron 379.0000023 magnetization
augmentation part 18.6996604 magnetization
free energy = -0.628365389757E+03 energy without entropy= -0.628309801378E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 2) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) :-0.7377712E-01 (-0.8954152E-01)
number of electron 379.0000024 magnetization
augmentation part 18.6989371 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8321
0.8321
free energy = -0.628439166880E+03 energy without entropy= -0.628383569974E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 3) ---------------------------------------
eigenvalue-minimisations : 4576
total energy-change (2. order) : 0.7543446E-02 (-0.1882634E-02)
number of electron 379.0000024 magnetization
augmentation part 18.6963190 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3902
1.0783 1.7021
free energy = -0.628431623433E+03 energy without entropy= -0.628376021926E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 4) ---------------------------------------
eigenvalue-minimisations : 4368
total energy-change (2. order) : 0.2571643E-02 (-0.1755162E-02)
number of electron 379.0000024 magnetization
augmentation part 18.6942852 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2665
1.9701 0.9868 0.8426
free energy = -0.628429051790E+03 energy without entropy= -0.628373449158E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 5) ---------------------------------------
eigenvalue-minimisations : 4648
total energy-change (2. order) :-0.5482019E-04 (-0.3815170E-03)
number of electron 379.0000024 magnetization
augmentation part 18.6944874 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2761
2.2562 1.0045 1.0045 0.8393
free energy = -0.628429106610E+03 energy without entropy= -0.628373503996E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 6) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) :-0.4136476E-05 (-0.1446031E-03)
number of electron 379.0000024 magnetization
augmentation part 18.6947796 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2553
2.3051 0.9958 0.9958 0.9900 0.9900
free energy = -0.628429110747E+03 energy without entropy= -0.628373508548E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 7) ---------------------------------------
eigenvalue-minimisations : 4512
total energy-change (2. order) : 0.1714833E-04 (-0.1531029E-04)
number of electron 379.0000024 magnetization
augmentation part 18.6947867 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3157
2.5325 0.9971 0.9971 1.2916 1.2916 0.7844
free energy = -0.628429093599E+03 energy without entropy= -0.628373491278E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 8) ---------------------------------------
eigenvalue-minimisations : 4560
total energy-change (2. order) : 0.1074728E-05 (-0.5856319E-05)
number of electron 379.0000024 magnetization
augmentation part 18.6947867 magnetization
free energy = -0.628429092524E+03 energy without entropy= -0.628373490210E+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 -86.8346 2 -84.8855 3 -86.8701 4 -86.0589 5 -86.4560
6 -86.3250 7 -86.2966 8 -86.2910 9 -86.4683 10 -86.8908
11 -87.0221 12 -86.1363 13 -86.5146 14 -85.8558 15 -86.5783
16 -86.4493 17 -86.2069 18 -86.7174 19 -85.8528 20 -86.7078
21 -85.8653 22 -87.0278 23 -86.7185 24 -86.5689 25 -86.2578
26 -73.0254 27 -72.5907 28 -72.7007 29 -72.3667 30 -72.4229
31 -72.8528 32 -72.6883 33 -73.0885 34 -72.9066 35 -72.5042
36 -72.5151 37 -72.5626 38 -72.9805 39 -72.6124 40 -72.6574
41 -72.7124 42 -72.1845 43 -72.6569 44 -72.5868 45 -72.5969
46 -72.5560 47 -72.9542 48 -73.1321 49 -72.2350 50 -72.6356
51 -72.9331 52 -72.9044 53 -72.7140 54 -72.8779 55 -73.0361
56 -72.9724 57 -65.4630 58 -64.8178 59 -65.0959 60 -64.8457
61 -64.7898 62 -65.2371 63 -64.6584 64 -64.8235 65 -50.0197
66 -50.2186 67 -50.2372 68 -49.9418 69 -50.7398 70 -49.8697
71 -50.1044 72 -30.3509 73 -36.1980 74 -35.6559 75 -36.1888
76 -35.8747 77 -35.7826 78 -36.0370 79 -35.6803 80 -34.5088
81 -34.5221 82 -33.9543 83 -34.4662 84 -34.1440 85 -34.4151
86 -34.2382 87 -34.4004 88 -34.4281 89 -34.0767 90 -34.2908
91 -33.8391 92 -34.1973 93 -34.1734 94 -35.3547
E-fermi : 4.3592 XC(G=0): -9.0638 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2881 2.00000
2 -18.1625 2.00000
3 -17.9686 2.00000
4 -17.7341 2.00000
5 -17.7035 2.00000
6 -17.5916 2.00000
7 -17.4769 2.00000
8 -17.3455 2.00000
9 -17.3150 2.00000
10 -17.2761 2.00000
11 -17.1834 2.00000
12 -17.0985 2.00000
13 -17.0312 2.00000
14 -16.9014 2.00000
15 -16.8505 2.00000
16 -16.7867 2.00000
17 -16.7603 2.00000
18 -16.7279 2.00000
19 -16.6587 2.00000
20 -16.6462 2.00000
21 -16.5488 2.00000
22 -16.5367 2.00000
23 -16.5062 2.00000
24 -16.4238 2.00000
25 -16.3724 2.00000
26 -16.3416 2.00000
27 -16.3056 2.00000
28 -16.2343 2.00000
29 -16.1936 2.00000
30 -16.1468 2.00000
31 -15.9221 2.00000
32 -13.9008 2.00000
33 -13.6269 2.00000
34 -13.3795 2.00000
35 -13.2669 2.00000
36 -13.0216 2.00000
37 -12.9684 2.00000
38 -12.7541 2.00000
39 -12.7259 2.00000
40 -10.0458 2.00000
41 -10.0095 2.00000
42 -9.5217 2.00000
43 -9.4797 2.00000
44 -9.2597 2.00000
45 -8.8194 2.00000
46 -8.5873 2.00000
47 -7.5788 2.00000
48 -7.3410 2.00000
49 -7.0460 2.00000
50 -6.9291 2.00000
51 -6.7815 2.00000
52 -6.6962 2.00000
53 -6.6474 2.00000
54 -6.5120 2.00000
55 -6.3952 2.00000
56 -6.2786 2.00000
57 -6.1030 2.00000
58 -5.8566 2.00000
59 -5.8000 2.00000
60 -5.6057 2.00000
61 -5.4820 2.00000
62 -5.4103 2.00000
63 -5.2054 2.00000
64 -5.0333 2.00000
65 -4.9503 2.00000
66 -4.8512 2.00000
67 -4.7891 2.00000
68 -4.6806 2.00000
69 -4.6703 2.00000
70 -4.5835 2.00000
71 -4.5055 2.00000
72 -4.4204 2.00000
73 -4.3792 2.00000
74 -4.1634 2.00000
75 -4.1495 2.00000
76 -4.1140 2.00000
77 -4.0261 2.00000
78 -3.9940 2.00000
79 -3.8687 2.00000
80 -3.7698 2.00000
81 -3.7269 2.00000
82 -3.6695 2.00000
83 -3.6457 2.00000
84 -3.6117 2.00000
85 -3.5814 2.00000
86 -3.5132 2.00000
87 -3.4191 2.00000
88 -3.3792 2.00000
89 -3.3631 2.00000
90 -3.2990 2.00000
91 -3.1907 2.00000
92 -3.1219 2.00000
93 -3.0873 2.00000
94 -2.9924 2.00000
95 -2.9286 2.00000
96 -2.9002 2.00000
97 -2.8020 2.00000
98 -2.7576 2.00000
99 -2.6712 2.00000
100 -2.6110 2.00000
101 -2.5601 2.00000
102 -2.5360 2.00000
103 -2.5051 2.00000
104 -2.4323 2.00000
105 -2.3614 2.00000
106 -2.2876 2.00000
107 -2.2268 2.00000
108 -2.1915 2.00000
109 -2.1277 2.00000
110 -2.1014 2.00000
111 -2.0883 2.00000
112 -1.9090 2.00000
113 -1.8290 2.00000
114 -1.7926 2.00000
115 -1.7708 2.00000
116 -1.7436 2.00000
117 -1.6752 2.00000
118 -1.6545 2.00000
119 -1.5971 2.00000
120 -1.5166 2.00000
121 -1.5009 2.00000
122 -1.3976 2.00000
123 -1.3762 2.00000
124 -1.3360 2.00000
125 -1.2846 2.00000
126 -1.2638 2.00000
127 -1.2380 2.00000
128 -1.1851 2.00000
129 -1.0541 2.00000
130 -1.0206 2.00000
131 -0.9890 2.00000
132 -0.9658 2.00000
133 -0.9309 2.00000
134 -0.8833 2.00000
135 -0.8218 2.00000
136 -0.7721 2.00000
137 -0.7340 2.00000
138 -0.6989 2.00000
139 -0.6521 2.00000
140 -0.6371 2.00000
141 -0.5791 2.00000
142 -0.5162 2.00000
143 -0.4784 2.00000
144 -0.4624 2.00000
145 -0.4304 2.00000
146 -0.3676 2.00000
147 -0.3615 2.00000
148 -0.3482 2.00000
149 -0.3088 2.00000
150 -0.2559 2.00000
151 -0.2398 2.00000
152 -0.2210 2.00000
153 -0.1686 2.00000
154 -0.1016 2.00000
155 -0.0475 2.00000
156 -0.0187 2.00000
157 -0.0074 2.00000
158 0.0714 2.00000
159 0.1227 2.00000
160 0.1410 2.00000
161 0.1826 2.00000
162 0.2036 2.00000
163 0.2659 2.00000
164 0.3257 2.00000
165 0.3854 2.00000
166 0.4164 2.00000
167 0.4496 2.00000
168 0.5049 2.00000
169 0.5637 2.00000
170 0.6334 2.00000
171 0.6677 2.00000
172 0.7155 2.00000
173 0.7734 2.00000
174 0.8189 2.00000
175 0.9400 2.00000
176 0.9877 2.00000
177 1.0321 2.00000
178 1.1421 2.00000
179 1.2104 2.00000
180 1.4080 2.00000
181 1.5460 2.00000
182 1.5744 2.00000
183 1.6574 2.00000
184 1.8282 2.00000
185 1.8501 2.00000
186 2.3156 2.00000
187 2.6600 2.00000
188 2.9722 2.00000
189 3.5053 2.00000
190 4.3579 1.01101
191 5.1485 -0.00000
192 6.0414 -0.00000
193 6.1370 -0.00000
194 6.4201 -0.00000
195 6.8688 -0.00000
196 6.9834 -0.00000
197 7.1236 -0.00000
198 7.2232 -0.00000
199 7.4796 -0.00000
200 7.5546 -0.00000
201 7.6091 -0.00000
202 7.8789 -0.00000
203 8.0173 -0.00000
204 8.0521 -0.00000
205 8.2171 -0.00000
206 8.2591 -0.00000
207 8.2766 -0.00000
208 8.4133 -0.00000
209 8.4817 -0.00000
210 8.5885 -0.00000
211 8.6549 -0.00000
212 8.7848 -0.00000
213 8.8270 -0.00000
214 8.8583 -0.00000
215 8.9250 -0.00000
216 9.0026 -0.00000
217 9.0290 -0.00000
218 9.0832 -0.00000
219 9.1594 -0.00000
220 9.2097 -0.00000
221 9.3307 -0.00000
222 9.4042 -0.00000
223 9.4277 -0.00000
224 9.4755 -0.00000
225 9.5536 -0.00000
226 9.6051 -0.00000
227 9.6728 -0.00000
228 9.7598 0.00000
229 9.8539 0.00000
230 9.9177 0.00000
231 9.9484 0.00000
232 9.9985 0.00000
233 10.0578 0.00000
234 10.0788 0.00000
235 10.1879 0.00000
236 10.2200 0.00000
237 10.2501 0.00000
238 10.2693 0.00000
239 10.3863 0.00000
240 10.4493 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2582 2.00000
2 -18.1992 2.00000
3 -17.9665 2.00000
4 -17.7406 2.00000
5 -17.6851 2.00000
6 -17.6284 2.00000
7 -17.4334 2.00000
8 -17.3464 2.00000
9 -17.2896 2.00000
10 -17.2694 2.00000
11 -17.2490 2.00000
12 -17.0606 2.00000
13 -17.0437 2.00000
14 -16.9121 2.00000
15 -16.8423 2.00000
16 -16.7748 2.00000
17 -16.7675 2.00000
18 -16.7212 2.00000
19 -16.6682 2.00000
20 -16.6399 2.00000
21 -16.5521 2.00000
22 -16.5417 2.00000
23 -16.4933 2.00000
24 -16.4692 2.00000
25 -16.3859 2.00000
26 -16.3113 2.00000
27 -16.2784 2.00000
28 -16.2278 2.00000
29 -16.2080 2.00000
30 -16.1470 2.00000
31 -15.9241 2.00000
32 -13.9020 2.00000
33 -13.6266 2.00000
34 -13.3764 2.00000
35 -13.2667 2.00000
36 -13.0229 2.00000
37 -12.9737 2.00000
38 -12.7529 2.00000
39 -12.7259 2.00000
40 -10.0500 2.00000
41 -10.0097 2.00000
42 -9.5251 2.00000
43 -9.4750 2.00000
44 -9.2511 2.00000
45 -8.8238 2.00000
46 -8.5778 2.00000
47 -7.5300 2.00000
48 -7.3595 2.00000
49 -7.1219 2.00000
50 -6.9182 2.00000
51 -6.7489 2.00000
52 -6.7176 2.00000
53 -6.6448 2.00000
54 -6.4800 2.00000
55 -6.3053 2.00000
56 -6.2397 2.00000
57 -6.1908 2.00000
58 -5.9619 2.00000
59 -5.8276 2.00000
60 -5.6142 2.00000
61 -5.4147 2.00000
62 -5.3961 2.00000
63 -5.3724 2.00000
64 -5.0242 2.00000
65 -4.9535 2.00000
66 -4.8505 2.00000
67 -4.7577 2.00000
68 -4.6755 2.00000
69 -4.6010 2.00000
70 -4.5469 2.00000
71 -4.4907 2.00000
72 -4.3808 2.00000
73 -4.3084 2.00000
74 -4.1866 2.00000
75 -4.1542 2.00000
76 -4.0956 2.00000
77 -4.0459 2.00000
78 -3.9841 2.00000
79 -3.8629 2.00000
80 -3.7959 2.00000
81 -3.7399 2.00000
82 -3.6941 2.00000
83 -3.6689 2.00000
84 -3.5942 2.00000
85 -3.5353 2.00000
86 -3.4910 2.00000
87 -3.4490 2.00000
88 -3.3781 2.00000
89 -3.3538 2.00000
90 -3.2475 2.00000
91 -3.2289 2.00000
92 -3.1633 2.00000
93 -3.0414 2.00000
94 -3.0186 2.00000
95 -2.9602 2.00000
96 -2.9052 2.00000
97 -2.8428 2.00000
98 -2.7814 2.00000
99 -2.6507 2.00000
100 -2.6225 2.00000
101 -2.5893 2.00000
102 -2.4914 2.00000
103 -2.4582 2.00000
104 -2.4103 2.00000
105 -2.3867 2.00000
106 -2.3521 2.00000
107 -2.2724 2.00000
108 -2.1879 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
18.806 26.241 0.008 0.016 -0.001 0.015 0.031 -0.002
26.241 36.619 0.011 0.023 -0.002 0.021 0.043 -0.003
0.008 0.011 4.230 -0.003 -0.001 7.886 -0.005 -0.002
0.016 0.023 -0.003 4.223 0.002 -0.005 7.873 0.004
-0.001 -0.002 -0.001 0.002 4.228 -0.002 0.004 7.882
0.015 0.021 7.886 -0.005 -0.002 14.712 -0.009 -0.004
0.031 0.043 -0.005 7.873 0.004 -0.009 14.687 0.008
-0.002 -0.003 -0.002 0.004 7.882 -0.004 0.008 14.705
total augmentation occupancy for first ion, spin component: 1
8.314 -4.046 1.091 2.259 0.766 -0.443 -0.783 -0.326
-4.046 2.318 -0.822 -1.678 -0.520 0.304 0.498 0.208
1.091 -0.822 2.917 1.096 1.830 -0.860 -0.340 -0.655
2.259 -1.678 1.096 3.681 -0.355 -0.344 -0.943 0.059
0.766 -0.520 1.830 -0.355 4.862 -0.656 0.056 -1.518
-0.443 0.304 -0.860 -0.344 -0.656 0.268 0.111 0.235
-0.783 0.498 -0.340 -0.943 0.056 0.111 0.268 -0.001
-0.326 0.208 -0.655 0.059 -1.518 0.235 -0.001 0.494
------------------------ 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 -4062.60805 -4052.71713 -3746.17195 316.81784 -272.50222 243.55503
Hartree 2731.99372 2588.50084 2826.95797 -11.25518 -174.45974 72.13285
E(xc) -1641.89590 -1641.54532 -1641.98735 0.39462 -0.47344 0.58742
Local -3934.68441 -3748.78264 -4302.99187 -274.86812 432.90844 -290.50703
n-local -105.67710 -100.59953 -98.46245 12.95496 -2.35913 -0.31074
augment 90.77929 88.79392 86.59728 -2.90723 -0.57973 -1.13756
Kinetic 6447.37909 6397.30865 6403.51122 -52.64659 17.89735 -32.84855
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.6643106 8.3364632 4.8305297 -11.5097092 0.4315394 -8.5285867
in kB 4.0701865 12.7353621 7.3794538 -17.5830338 0.6592496 -13.0288633
external PRESSURE = 8.0616675 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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0.113E+02 0.318E+02 -.190E+02 -.131E+02 -.362E+02 0.220E+02 0.184E+01 0.437E+01 -.293E+01 0.914E-03 -.462E-03 0.728E-03
0.461E+02 -.163E+02 0.358E+02 -.502E+02 0.170E+02 -.389E+02 0.402E+01 -.105E+01 0.302E+01 -.105E-02 -.193E-03 -.904E-03
0.375E+01 -.447E+02 0.169E+02 -.618E+01 0.493E+02 -.186E+02 0.250E+01 -.464E+01 0.176E+01 0.824E-03 -.103E-03 -.221E-03
0.219E+02 0.351E+02 0.294E+02 -.247E+02 -.381E+02 -.327E+02 0.291E+01 0.303E+01 0.328E+01 0.125E-02 0.425E-03 0.995E-04
0.156E+02 -.515E+02 -.541E+02 -.162E+02 0.555E+02 0.580E+02 0.783E+00 -.444E+01 -.470E+01 -.129E-02 -.492E-03 -.322E-04
-----------------------------------------------------------------------------------------------
0.672E+02 -.117E+03 -.545E+02 -.142E-12 0.327E-12 0.128E-12 -.673E+02 0.117E+03 0.545E+02 0.266E-01 -.609E-02 0.283E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.13193 6.50215 8.57736 -0.055379 -0.183224 0.193322
7.98929 5.42623 8.31836 -0.013794 0.006410 0.031554
3.48824 4.56959 0.16360 -0.399197 0.561999 -0.097568
2.13540 8.23274 2.71539 0.022049 0.012086 -0.087206
6.94893 8.41670 0.25170 -0.106198 -0.121879 -0.011025
6.27608 5.47762 6.80686 -0.243666 0.098227 0.152957
2.15369 1.16916 5.07458 0.055943 0.454124 0.156632
5.38608 4.56662 2.74793 -0.069656 0.087769 -0.578174
5.47293 1.10210 9.42590 0.048606 0.004072 -0.068056
0.15640 4.93298 5.51320 -0.016159 -0.058216 -0.376218
4.41365 0.07678 6.90035 0.211887 0.101418 0.065628
2.23667 2.46210 9.83629 -0.196452 -0.281349 -0.195740
10.09947 1.12984 8.93337 -0.095430 -0.061309 0.057622
8.59609 8.93811 4.22709 -0.128857 -0.325750 -0.102425
6.06689 1.70477 2.11730 -0.040025 0.104878 -0.127843
9.97025 7.10036 0.74961 -0.023124 0.062432 -0.086659
8.80705 3.44519 7.35753 -0.331215 -0.039529 0.181698
6.15131 2.54632 6.99094 0.013930 0.064098 0.012196
1.47271 2.08811 2.39414 0.006018 0.134218 -0.059274
5.89211 8.20086 5.43610 -0.078175 -0.017360 -0.002773
0.25642 9.50086 6.52554 -0.115331 -0.214880 0.077280
5.05602 8.96290 2.56365 0.081865 -0.101986 0.149006
0.25003 6.94008 7.83374 -0.087788 0.215422 0.077517
8.33593 5.99174 3.25221 -0.433964 -0.085572 -0.243803
9.29300 1.30554 1.82635 0.017912 0.076491 0.092755
6.21432 7.45123 9.29274 -0.298780 -0.127198 0.118830
4.82481 4.59861 1.14640 -0.009281 0.011871 0.258323
2.07997 0.93548 3.45835 -0.199310 -0.177857 -0.125866
2.41677 1.65056 1.09642 -0.098241 0.028310 -0.237432
3.63083 3.22110 9.35050 0.047082 -0.514403 -0.256184
5.57940 4.00610 6.54997 -0.050464 0.044356 -0.076564
6.03658 8.10869 1.58562 0.004533 0.169066 0.045283
6.23706 6.60529 5.59492 -0.091309 0.021956 0.105439
4.25352 0.42060 8.50252 -0.052676 0.069265 0.117693
5.16350 1.65829 0.75102 -0.142965 -0.020181 0.002245
8.13999 7.60049 3.40845 0.163429 0.074605 0.120527
6.06743 2.40280 8.60771 0.181229 -0.162917 -0.054006
5.34618 1.31202 6.30516 0.107470 0.078315 0.095716
0.51412 6.66863 9.44563 0.036740 -0.026318 -0.147514
1.55304 1.41477 8.78052 -0.019837 -0.016500 -0.072807
1.34974 4.54745 4.49915 0.213703 0.435159 -0.338113
8.77829 6.86480 7.69311 0.102132 0.038953 0.002942
1.03731 7.93928 1.49724 0.096025 -0.000108 0.051492
7.71408 2.46570 6.54854 -0.077399 -0.077413 0.115737
9.34071 2.54905 8.62456 0.115968 -0.038345 0.260765
6.86822 5.27714 3.00566 -0.298235 -0.153541 -0.287566
4.97645 8.34303 4.08316 -0.143521 -0.210054 -0.021090
5.02753 8.68746 6.78977 -0.004907 0.032128 -0.098685
9.81605 8.58503 5.27635 0.130727 -0.047936 0.059915
3.53176 8.84428 1.97069 -0.011237 0.064492 0.007235
5.79761 0.24658 2.79937 -0.073022 -0.003202 0.059833
0.78768 5.80186 6.75382 0.178564 0.084708 0.218412
9.95131 3.50060 6.18629 0.019026 -0.242148 0.173198
9.05454 5.48454 4.65004 0.075621 -0.010526 0.091535
2.62814 2.72153 5.22322 0.847854 0.097861 0.537545
9.79147 0.71004 0.34650 -0.169806 -0.040226 0.046958
3.71100 6.06781 9.46696 0.078968 0.137433 -0.291998
8.64765 8.18586 0.47541 -0.079781 0.026328 -0.040745
3.20187 0.01575 5.73647 -0.113626 -0.162798 0.052698
1.21336 8.33114 7.37981 0.005810 -0.035859 -0.018665
5.48502 2.91300 3.16879 0.203824 -0.398792 -0.108919
7.72795 2.03275 1.64313 0.110665 0.000899 -0.029887
0.74929 0.87500 5.93657 -0.127797 -0.151105 -0.168731
3.71409 4.94507 4.91637 -0.218389 0.239172 0.543107
6.81784 10.04263 9.55840 -0.007920 -0.104037 0.015176
9.31690 0.14250 3.24305 0.049295 0.099687 -0.133638
1.40704 4.02336 0.09383 0.507933 0.289823 0.203075
9.31155 10.02191 7.87516 -0.075637 -0.063929 -0.009444
4.03517 5.47765 3.59850 -0.102503 0.392353 0.554108
7.21214 9.42410 5.29737 -0.066836 0.057844 0.121495
9.37978 5.64955 1.76151 0.083049 0.032415 -0.013870
2.58002 4.03886 4.90095 -0.508694 -0.150178 -0.252539
2.85962 6.40045 8.99584 -0.031500 -0.047671 0.141416
9.06291 9.12967 0.38705 -0.018613 -0.088956 -0.034626
3.17395 9.29412 5.22868 0.035686 -0.238397 -0.154646
1.99616 7.97357 6.82385 0.014670 0.013600 -0.014004
5.04364 2.57360 4.01891 -0.108844 0.152658 0.216797
7.73155 2.70167 0.86046 -0.069194 0.023909 0.034057
0.08581 1.64682 6.00016 -0.108131 0.054025 0.010099
6.99772 9.70833 8.52721 -0.028746 -0.016444 -0.004219
9.35908 0.89577 4.06270 0.012636 -0.009966 -0.074808
0.97848 4.59414 9.41068 0.543965 -0.108637 0.139597
8.44764 0.41464 7.49665 -0.032317 0.017028 -0.034642
4.46807 6.45652 3.74123 0.160220 0.474819 0.051489
7.58602 9.59470 6.30648 0.081847 0.099867 0.022726
0.07845 5.06583 2.11029 0.127253 -0.048435 0.014743
7.67802 0.49988 9.83171 -0.021397 -0.006579 0.008405
0.20536 9.95177 3.22705 0.003167 -0.000085 -0.060928
0.54333 3.91576 0.79058 0.987646 0.382867 0.062199
8.96153 9.16685 8.45622 -0.003517 -0.026917 0.024383
3.16587 5.69040 2.93547 -0.128481 -0.308564 0.000904
6.71120 0.17301 4.94913 0.059551 -0.012728 0.046320
8.78119 5.01573 1.08334 0.082433 -0.008076 -0.010382
3.56891 5.67336 5.65168 0.100393 -0.381334 -0.791302
-----------------------------------------------------------------------------------
total drift: -0.014255 0.007324 0.005436
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -628.4290925239 eV
energy without entropy= -628.3734902101 energy(sigma->0) = -628.41055842
d Force = 0.2522290E+00[ 0.192E+00, 0.312E+00] d Energy = 0.2526444E+00-0.415E-03
d Force =-0.1785731E+01[-0.207E+01,-0.150E+01] d Ewald =-0.1782380E+01-0.335E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.252644 1 .order -0.252229 -0.312370 -0.192088
(g-gl).g = 0.834E+00 g.g = 0.887E+00 gl.gl = 0.854E+00
g(Force) = 0.887E+00 g(Stress)= 0.000E+00 ortho = 0.442E-02
gamma = 0.97654
trial = 0.35050
opt step = 0.91026 (harmonic = 0.91026) maximal distance =0.15179391
next E = -628.582059 (d E = -0.40561)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.2878119E-01 (-0.1034654E+02)
number of electron 379.0000035 magnetization
augmentation part 18.6996103 magnetization
free energy = -0.628400312404E+03 energy without entropy= -0.628344774015E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 2) ---------------------------------------
eigenvalue-minimisations : 4504
total energy-change (2. order) :-0.1920797E+00 (-0.2357731E+00)
number of electron 379.0000034 magnetization
augmentation part 18.7054708 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8343
0.8343
free energy = -0.628592392058E+03 energy without entropy= -0.628536840167E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 3) ---------------------------------------
eigenvalue-minimisations : 4576
total energy-change (2. order) : 0.2020758E-01 (-0.5229753E-02)
number of electron 379.0000034 magnetization
augmentation part 18.6970837 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3495
1.1494 1.5496
free energy = -0.628572184476E+03 energy without entropy= -0.628516627120E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 4) ---------------------------------------
eigenvalue-minimisations : 4424
total energy-change (2. order) : 0.7052959E-02 (-0.4150769E-02)
number of electron 379.0000034 magnetization
augmentation part 18.6906565 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2773
1.9349 1.0354 0.8615
free energy = -0.628565131516E+03 energy without entropy= -0.628509574101E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 5) ---------------------------------------
eigenvalue-minimisations : 4672
total energy-change (2. order) :-0.2092745E-03 (-0.9078605E-03)
number of electron 379.0000034 magnetization
augmentation part 18.6915053 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2821
2.2254 1.0291 1.0291 0.8448
free energy = -0.628565340791E+03 energy without entropy= -0.628509783355E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 6) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) :-0.3883587E-04 (-0.3402402E-03)
number of electron 379.0000035 magnetization
augmentation part 18.6920700 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2633
2.2996 1.0161 1.0161 0.9923 0.9923
free energy = -0.628565379627E+03 energy without entropy= -0.628509822759E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 7) ---------------------------------------
eigenvalue-minimisations : 4872
total energy-change (2. order) : 0.4312876E-04 (-0.3845026E-04)
number of electron 379.0000034 magnetization
augmentation part 18.6922793 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3188
2.5352 1.2953 1.2953 0.9969 0.9969 0.7931
free energy = -0.628565336498E+03 energy without entropy= -0.628509779256E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 8) ---------------------------------------
eigenvalue-minimisations : 4536
total energy-change (2. order) : 0.1174045E-05 (-0.1355332E-04)
number of electron 379.0000034 magnetization
augmentation part 18.6923245 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3301
2.6224 1.6946 0.9418 0.9418 1.2601 0.9468 0.9034
free energy = -0.628565335324E+03 energy without entropy= -0.628509778055E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 9) ---------------------------------------
eigenvalue-minimisations : 3152
total energy-change (2. order) : 0.4423808E-05 (-0.1638006E-05)
number of electron 379.0000034 magnetization
augmentation part 18.6923245 magnetization
free energy = -0.628565330900E+03 energy without entropy= -0.628509773665E+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 -86.8495 2 -84.8600 3 -86.7928 4 -86.0774 5 -86.4899
6 -86.2940 7 -86.2776 8 -86.2595 9 -86.4450 10 -86.9690
11 -86.9564 12 -86.2237 13 -86.5809 14 -85.8284 15 -86.5540
16 -86.4350 17 -86.1958 18 -86.6835 19 -85.9074 20 -86.6833
21 -85.8187 22 -87.0098 23 -86.7033 24 -86.5401 25 -86.3096
26 -73.0509 27 -72.2928 28 -72.7433 29 -72.3708 30 -72.3531
31 -72.8101 32 -72.7407 33 -73.0658 34 -72.8875 35 -72.4744
36 -72.4191 37 -72.5165 38 -72.9440 39 -72.6549 40 -72.7523
41 -72.8034 42 -72.1765 43 -72.6759 44 -72.5722 45 -72.6736
46 -72.5892 47 -72.9237 48 -73.0677 49 -72.2052 50 -72.6573
51 -72.8646 52 -72.9759 53 -72.7620 54 -72.8361 55 -72.9910
56 -73.0383 57 -65.5218 58 -64.8153 59 -65.0289 60 -64.8196
61 -64.7847 62 -65.2632 63 -64.6473 64 -64.8293 65 -50.0268
66 -50.2427 67 -50.2659 68 -49.9425 69 -50.7478 70 -49.8469
71 -50.0784 72 -30.4020 73 -36.3492 74 -35.6696 75 -36.1741
76 -35.8715 77 -35.7653 78 -36.0696 79 -35.6230 80 -34.5122
81 -34.5494 82 -34.1512 83 -34.5011 84 -34.0920 85 -34.4152
86 -34.2296 87 -34.4194 88 -34.4485 89 -34.1961 90 -34.3142
91 -33.8599 92 -34.1827 93 -34.1500 94 -35.5360
E-fermi : 4.3269 XC(G=0): -9.0611 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2976 2.00000
2 -18.1655 2.00000
3 -17.9561 2.00000
4 -17.7721 2.00000
5 -17.7045 2.00000
6 -17.5708 2.00000
7 -17.4708 2.00000
8 -17.3477 2.00000
9 -17.3015 2.00000
10 -17.2717 2.00000
11 -17.1551 2.00000
12 -17.1184 2.00000
13 -17.0432 2.00000
14 -16.9118 2.00000
15 -16.8152 2.00000
16 -16.7835 2.00000
17 -16.7486 2.00000
18 -16.6871 2.00000
19 -16.6592 2.00000
20 -16.6326 2.00000
21 -16.5639 2.00000
22 -16.5342 2.00000
23 -16.5056 2.00000
24 -16.4432 2.00000
25 -16.3651 2.00000
26 -16.2976 2.00000
27 -16.2775 2.00000
28 -16.2148 2.00000
29 -16.1718 2.00000
30 -15.9646 2.00000
31 -15.9346 2.00000
32 -13.8493 2.00000
33 -13.5853 2.00000
34 -13.5424 2.00000
35 -13.3007 2.00000
36 -13.0004 2.00000
37 -12.9626 2.00000
38 -12.7781 2.00000
39 -12.7028 2.00000
40 -10.0553 2.00000
41 -10.0288 2.00000
42 -9.5248 2.00000
43 -9.4897 2.00000
44 -9.2812 2.00000
45 -9.0277 2.00000
46 -8.6019 2.00000
47 -7.5667 2.00000
48 -7.3584 2.00000
49 -7.0346 2.00000
50 -6.8801 2.00000
51 -6.7957 2.00000
52 -6.6892 2.00000
53 -6.6231 2.00000
54 -6.5012 2.00000
55 -6.3970 2.00000
56 -6.2776 2.00000
57 -6.0398 2.00000
58 -5.8628 2.00000
59 -5.7852 2.00000
60 -5.6070 2.00000
61 -5.4819 2.00000
62 -5.3999 2.00000
63 -5.2233 2.00000
64 -5.0358 2.00000
65 -4.9457 2.00000
66 -4.8737 2.00000
67 -4.8095 2.00000
68 -4.6930 2.00000
69 -4.6631 2.00000
70 -4.5932 2.00000
71 -4.4846 2.00000
72 -4.4078 2.00000
73 -4.3735 2.00000
74 -4.1948 2.00000
75 -4.1813 2.00000
76 -4.1007 2.00000
77 -4.0386 2.00000
78 -3.9913 2.00000
79 -3.8782 2.00000
80 -3.7861 2.00000
81 -3.7255 2.00000
82 -3.6726 2.00000
83 -3.6601 2.00000
84 -3.5931 2.00000
85 -3.5693 2.00000
86 -3.5137 2.00000
87 -3.4204 2.00000
88 -3.3819 2.00000
89 -3.3677 2.00000
90 -3.2886 2.00000
91 -3.1949 2.00000
92 -3.1322 2.00000
93 -3.0835 2.00000
94 -2.9937 2.00000
95 -2.9087 2.00000
96 -2.8829 2.00000
97 -2.7801 2.00000
98 -2.7397 2.00000
99 -2.6682 2.00000
100 -2.6198 2.00000
101 -2.5598 2.00000
102 -2.5349 2.00000
103 -2.4889 2.00000
104 -2.4301 2.00000
105 -2.3587 2.00000
106 -2.2724 2.00000
107 -2.2148 2.00000
108 -2.1985 2.00000
109 -2.1253 2.00000
110 -2.1074 2.00000
111 -2.0799 2.00000
112 -1.9183 2.00000
113 -1.8295 2.00000
114 -1.8005 2.00000
115 -1.7624 2.00000
116 -1.7092 2.00000
117 -1.6697 2.00000
118 -1.6265 2.00000
119 -1.6180 2.00000
120 -1.5391 2.00000
121 -1.5039 2.00000
122 -1.4000 2.00000
123 -1.3733 2.00000
124 -1.3595 2.00000
125 -1.2886 2.00000
126 -1.2594 2.00000
127 -1.2371 2.00000
128 -1.1833 2.00000
129 -1.0470 2.00000
130 -1.0003 2.00000
131 -0.9745 2.00000
132 -0.9505 2.00000
133 -0.9259 2.00000
134 -0.8772 2.00000
135 -0.8278 2.00000
136 -0.7718 2.00000
137 -0.7216 2.00000
138 -0.6989 2.00000
139 -0.6691 2.00000
140 -0.6026 2.00000
141 -0.5843 2.00000
142 -0.5049 2.00000
143 -0.4611 2.00000
144 -0.4257 2.00000
145 -0.4210 2.00000
146 -0.3662 2.00000
147 -0.3322 2.00000
148 -0.3242 2.00000
149 -0.3149 2.00000
150 -0.2502 2.00000
151 -0.2260 2.00000
152 -0.2011 2.00000
153 -0.1498 2.00000
154 -0.1085 2.00000
155 -0.0304 2.00000
156 -0.0223 2.00000
157 -0.0020 2.00000
158 0.0741 2.00000
159 0.1187 2.00000
160 0.1498 2.00000
161 0.1933 2.00000
162 0.2008 2.00000
163 0.2640 2.00000
164 0.3408 2.00000
165 0.3514 2.00000
166 0.4127 2.00000
167 0.4656 2.00000
168 0.4945 2.00000
169 0.5684 2.00000
170 0.6247 2.00000
171 0.6618 2.00000
172 0.6916 2.00000
173 0.7671 2.00000
174 0.8086 2.00000
175 0.9245 2.00000
176 1.0187 2.00000
177 1.0463 2.00000
178 1.1068 2.00000
179 1.2082 2.00000
180 1.3797 2.00000
181 1.4911 2.00000
182 1.5723 2.00000
183 1.6652 2.00000
184 1.8209 2.00000
185 1.8637 2.00000
186 2.2977 2.00000
187 2.6674 2.00000
188 2.9306 2.00000
189 3.5346 2.00000
190 4.3266 1.00210
191 5.1621 -0.00000
192 6.0193 -0.00000
193 6.1555 -0.00000
194 6.5176 -0.00000
195 6.9675 -0.00000
196 7.0045 -0.00000
197 7.1008 -0.00000
198 7.2068 -0.00000
199 7.4726 -0.00000
200 7.5140 -0.00000
201 7.6096 -0.00000
202 7.8935 -0.00000
203 8.0317 -0.00000
204 8.0599 -0.00000
205 8.2399 -0.00000
206 8.2564 -0.00000
207 8.2954 -0.00000
208 8.3923 -0.00000
209 8.4691 -0.00000
210 8.6170 -0.00000
211 8.6601 -0.00000
212 8.7870 -0.00000
213 8.8479 -0.00000
214 8.8681 -0.00000
215 8.9264 -0.00000
216 9.0058 -0.00000
217 9.0228 -0.00000
218 9.1089 -0.00000
219 9.1589 -0.00000
220 9.2422 -0.00000
221 9.3392 -0.00000
222 9.4019 -0.00000
223 9.4328 -0.00000
224 9.5038 -0.00000
225 9.5767 -0.00000
226 9.6123 -0.00000
227 9.7114 0.00000
228 9.7795 0.00000
229 9.8542 0.00000
230 9.9190 0.00000
231 9.9476 0.00000
232 10.0198 0.00000
233 10.0641 0.00000
234 10.0801 0.00000
235 10.1897 0.00000
236 10.2137 0.00000
237 10.2270 0.00000
238 10.2638 0.00000
239 10.3962 0.00000
240 10.4471 0.00000
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 -4036.27031 -4071.88426 -3749.23610 286.51343 -256.72898 235.61030
Hartree 2749.13312 2574.19862 2829.01057 -31.16886 -170.27210 72.68894
E(xc) -1642.05392 -1641.75881 -1642.17337 0.32973 -0.47011 0.64031
Local -3978.78802 -3715.58824 -4301.65181 -226.57062 414.46354 -283.91245
n-local -105.45621 -100.65775 -98.68220 13.22499 -1.87046 -1.44254
augment 90.67321 88.74836 86.59102 -2.85995 -0.67434 -1.07178
Kinetic 6447.93118 6398.69784 6404.37114 -50.90672 16.45026 -32.33260
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.5467248 9.1334156 5.6069216 -11.4380076 0.8978138 -9.8198229
in kB 3.8905543 13.9528421 8.5655241 -17.4734974 1.3715629 -15.0014457
external PRESSURE = 8.8029735 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.172E+02 0.660E+02 0.312E+02 -.173E+02 -.727E+02 -.351E+02 0.200E+00 0.622E+01 0.373E+01 -.124E-02 -.502E-03 -.459E-03
-.622E+02 0.270E+02 0.284E+02 0.677E+02 -.293E+02 -.322E+02 -.543E+01 0.233E+01 0.372E+01 -.776E-03 -.855E-03 0.602E-03
0.196E+02 0.158E+02 -.475E+02 -.226E+02 -.180E+02 0.537E+02 0.301E+01 0.225E+01 -.613E+01 -.261E-03 0.919E-03 -.790E-03
-.120E+02 -.595E+02 0.385E+02 0.120E+02 0.640E+02 -.437E+02 -.975E-01 -.451E+01 0.527E+01 0.111E-02 0.388E-03 -.840E-04
0.376E+02 -.339E+02 0.924E+01 -.420E+02 0.393E+02 -.882E+01 0.435E+01 -.545E+01 -.400E+00 0.453E-03 0.762E-03 0.950E-04
-.800E+01 0.181E+02 0.394E+02 0.886E+01 -.198E+02 -.444E+02 -.892E+00 0.163E+01 0.501E+01 0.754E-03 -.420E-03 0.658E-03
0.672E+01 -.429E+02 -.207E+02 -.647E+01 0.464E+02 0.245E+02 -.233E+00 -.346E+01 -.381E+01 0.903E-03 0.315E-03 -.547E-03
0.167E+02 -.182E+02 0.241E+02 -.187E+02 0.210E+02 -.282E+02 0.241E+01 -.277E+01 0.403E+01 0.257E-03 0.235E-03 0.397E-05
0.326E+02 -.118E+02 0.162E+02 -.370E+02 0.147E+02 -.182E+02 0.432E+01 -.286E+01 0.189E+01 0.108E-02 0.124E-03 0.570E-03
0.261E+01 -.303E+02 0.387E+01 -.232E+00 0.360E+02 -.307E+01 -.234E+01 -.527E+01 -.709E+00 -.821E-03 -.411E-03 -.693E-03
-.142E+02 -.730E+01 -.372E+02 0.162E+02 0.828E+01 0.423E+02 -.193E+01 -.862E+00 -.508E+01 0.103E-02 -.273E-03 0.300E-03
-.365E+02 0.287E+02 -.107E+02 0.408E+02 -.316E+02 0.125E+02 -.425E+01 0.289E+01 -.184E+01 0.859E-03 0.477E-04 -.384E-03
-.285E+02 -.219E+02 -.109E+02 0.328E+02 0.250E+02 0.123E+02 -.429E+01 -.313E+01 -.137E+01 0.114E-02 -.108E-03 0.332E-03
-.360E+02 0.160E+02 0.807E+01 0.410E+02 -.177E+02 -.815E+01 -.500E+01 0.164E+01 0.129E-01 0.456E-03 -.935E-04 -.657E-03
0.353E+02 -.453E+01 -.331E+02 -.385E+02 0.451E+01 0.364E+02 0.409E+01 0.376E+00 -.326E+01 0.661E-03 0.459E-03 -.152E-03
0.115E+02 0.321E+02 -.194E+02 -.134E+02 -.366E+02 0.224E+02 0.183E+01 0.437E+01 -.297E+01 0.976E-03 -.420E-03 0.721E-03
0.455E+02 -.160E+02 0.355E+02 -.496E+02 0.166E+02 -.385E+02 0.386E+01 -.100E+01 0.324E+01 -.119E-02 -.811E-05 -.666E-03
0.381E+01 -.445E+02 0.173E+02 -.627E+01 0.492E+02 -.190E+02 0.252E+01 -.463E+01 0.179E+01 0.765E-03 -.171E-03 -.299E-03
0.222E+02 0.353E+02 0.291E+02 -.251E+02 -.384E+02 -.324E+02 0.298E+01 0.305E+01 0.323E+01 0.118E-02 0.209E-03 0.109E-03
0.166E+02 -.532E+02 -.540E+02 -.176E+02 0.583E+02 0.587E+02 0.101E+01 -.480E+01 -.495E+01 -.134E-02 -.226E-03 0.867E-04
-----------------------------------------------------------------------------------------------
0.619E+02 -.122E+03 -.562E+02 0.227E-12 0.341E-12 0.320E-12 -.620E+02 0.122E+03 0.563E+02 0.189E-01 0.119E-02 -.622E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10964 6.48210 8.60827 0.245609 -0.232619 -0.217576
7.98763 5.42832 8.31704 -0.064848 0.047342 0.039174
3.41560 4.56003 0.12340 0.976641 0.336115 0.882015
2.13992 8.23041 2.71466 -0.020486 0.014849 -0.076741
6.94247 8.41163 0.25508 0.072396 -0.131383 -0.200337
6.26910 5.48428 6.81285 -0.268079 0.115106 0.306277
2.14171 1.16658 5.06760 0.188077 0.432216 0.549176
5.37788 4.56912 2.74572 -0.064791 0.244459 -0.880468
5.47304 1.09517 9.43058 0.001877 0.091467 -0.225905
0.16138 4.91997 5.52409 -0.358145 0.028046 -0.405183
4.41336 0.08203 6.90071 0.189039 0.114525 -0.028576
2.24187 2.44103 9.82054 0.183287 0.008512 -0.026352
10.08983 1.12860 8.93277 0.086815 -0.170300 -0.001689
8.59631 8.94195 4.23155 -0.068434 -0.524744 -0.103168
6.05626 1.72102 2.11550 -0.128372 -0.298763 -0.205898
9.97639 7.10281 0.74257 -0.137790 0.010008 0.019584
8.79988 3.44148 7.36936 -0.527188 0.037376 0.115047
6.16070 2.53910 6.99583 -0.071898 0.191812 0.053341
1.45324 2.09232 2.37956 0.250100 0.022558 -0.148213
5.89264 8.20866 5.43905 -0.075842 -0.097082 0.046695
0.25316 9.49918 6.52661 -0.052559 -0.324482 0.076111
5.05862 8.97059 2.56411 0.081467 0.097414 0.328083
0.24965 6.93950 7.83190 -0.117491 0.470187 0.107070
8.33364 5.98216 3.24702 0.118479 0.486443 -0.308532
9.28005 1.29772 1.82130 -0.020448 0.087656 0.157118
6.19671 7.44230 9.29544 -0.201650 0.061226 0.366067
4.77606 4.58415 1.15956 -0.520481 0.138918 -0.310220
2.08895 0.95822 3.45221 -0.323634 -0.167785 -0.207080
2.41679 1.63954 1.08611 -0.319475 0.126154 -0.081034
3.64687 3.20537 9.33526 -0.298288 -0.618470 -0.280410
5.59117 4.00585 6.56472 -0.063637 -0.103521 -0.115240
6.03815 8.12031 1.59029 0.013432 0.027077 0.037429
6.23315 6.60728 5.59812 -0.138154 0.133975 0.090571
4.25070 0.41885 8.50094 0.007306 0.131117 0.257889
5.15197 1.65851 0.74703 -0.061085 -0.040152 0.150669
8.13850 7.60524 3.41158 0.188396 -0.268940 0.085961
6.08306 2.39248 8.61392 0.177297 -0.198234 -0.102500
5.35019 1.31374 6.30699 0.088362 0.052024 0.090139
0.51348 6.66634 9.43999 0.115138 -0.041724 -0.086842
1.55331 1.40342 8.77552 -0.361011 -0.090292 -0.176582
1.34231 4.51492 4.50563 0.343358 0.459282 -0.297994
8.78019 6.86694 7.69202 0.051967 0.018072 0.003277
1.03740 7.94131 1.49802 0.157847 0.016277 0.026029
7.72131 2.45236 6.54806 -0.102514 -0.034980 0.174322
9.34193 2.55084 8.62918 0.169411 -0.107082 0.445680
6.88627 5.27604 2.98495 -1.029355 -0.484999 -0.333371
4.97936 8.36436 4.08759 -0.153723 -0.321458 -0.039893
5.02232 8.69629 6.78680 0.077123 -0.070202 -0.096470
9.82161 8.58306 5.27892 -0.004870 -0.069332 -0.080171
3.53554 8.84463 1.97541 -0.076108 0.063018 -0.063350
5.79678 0.25771 2.80120 -0.083490 0.036850 -0.012422
0.78716 5.81121 6.75703 0.245699 -0.324904 -0.095840
9.93769 3.48888 6.20235 0.359455 0.065817 -0.096629
9.07542 5.48242 4.63336 0.135972 -0.125134 0.312327
2.63559 2.70909 5.26351 0.794898 0.472963 0.391549
9.78102 0.70222 0.34342 -0.150842 -0.003771 0.028605
3.68349 6.05017 9.46677 0.106367 0.400206 -0.290267
8.64741 8.18171 0.47674 -0.168895 -0.012213 -0.085363
3.20421 0.02438 5.73725 -0.352842 0.025284 -0.049195
1.21455 8.33185 7.37775 -0.062088 -0.040953 0.085898
5.46410 2.91885 3.15626 0.201390 -0.346343 0.236635
7.71784 2.03563 1.64603 0.230607 -0.014693 -0.048899
0.73570 0.86718 5.93678 -0.038032 0.221613 -0.395363
3.72084 4.94912 4.93175 -0.663274 -0.493812 -0.301662
6.81885 10.03828 9.56062 -0.036044 -0.167004 0.015039
9.31846 0.14025 3.24186 0.066040 0.126944 -0.168521
1.47523 4.05213 0.09468 0.241707 -0.048249 0.321951
9.31122 10.01946 7.87074 -0.103313 0.001400 0.146933
4.02818 5.47640 3.59653 0.150285 0.530943 0.788248
7.21633 9.42859 5.30413 -0.062879 0.024128 0.061057
9.39411 5.64935 1.74895 -0.038853 0.030885 0.241913
2.57222 4.02785 4.92276 0.056995 -0.218670 -0.262758
2.85072 6.40927 8.99410 -0.238610 0.078625 0.034640
9.06570 9.12265 0.38462 -0.059587 -0.042625 -0.044000
3.16984 9.31139 5.22346 0.083326 -0.440267 -0.187564
1.99627 7.97489 6.82321 0.065555 0.002622 -0.058953
5.03705 2.60074 4.02383 -0.037724 0.093507 0.147870
7.72775 2.70225 0.86299 -0.069768 0.073322 -0.004473
0.07726 1.65087 6.00039 0.015841 -0.131174 0.016025
6.99631 9.70832 8.52778 -0.032264 -0.029474 -0.010650
9.36059 0.89479 4.05872 0.022604 0.021661 -0.054840
1.02410 4.60448 9.41867 0.404756 -0.026894 -0.055189
8.44963 0.41521 7.49685 -0.092858 0.025867 -0.071347
4.47038 6.45962 3.72566 0.028371 0.346013 0.094274
7.59467 9.60163 6.30894 0.072954 0.112799 0.073601
0.08960 5.06457 2.10812 0.076270 -0.015240 0.005891
7.67685 0.50014 9.83036 -0.032650 -0.037656 0.025861
0.20758 9.94969 3.22262 -0.016757 0.001842 -0.065507
0.63668 3.97115 0.81953 0.918115 0.353770 0.031302
8.96344 9.16905 8.45670 -0.042807 -0.072624 0.048255
3.18453 5.67752 2.89757 -0.228882 -0.336291 0.220008
6.71342 0.17319 4.95029 0.048420 0.025323 0.051080
8.78611 5.01375 1.08355 0.103688 -0.040552 -0.083668
3.55404 5.66999 5.63975 0.030074 0.229471 -0.243783
-----------------------------------------------------------------------------------
total drift: -0.006942 0.001764 0.029081
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -628.5653309002 eV
energy without entropy= -628.5097736652 energy(sigma->0) = -628.54681182
d Force = 0.1303961E+00[-0.460E-01, 0.307E+00] d Energy = 0.1362384E+00-0.584E-02
d Force =-0.4125754E+01[-0.494E+01,-0.331E+01] d Ewald =-0.4106428E+01-0.193E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 1) ---------------------------------------
eigenvalue-minimisations : 3848
total energy-change (2. order) :-0.1167390E+00 (-0.6685058E+01)
number of electron 379.0000003 magnetization
augmentation part 18.6938575 magnetization
free energy = -0.628682074279E+03 energy without entropy= -0.628626556318E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 2) ---------------------------------------
eigenvalue-minimisations : 4496
total energy-change (2. order) :-0.1263214E+00 (-0.1542100E+00)
number of electron 379.0000003 magnetization
augmentation part 18.7024985 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8640
0.8640
free energy = -0.628808395672E+03 energy without entropy= -0.628752877849E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 3) ---------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) : 0.1428406E-01 (-0.3253674E-02)
number of electron 379.0000003 magnetization
augmentation part 18.6964063 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4077
1.0612 1.7542
free energy = -0.628794111615E+03 energy without entropy= -0.628738594703E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 4) ---------------------------------------
eigenvalue-minimisations : 4496
total energy-change (2. order) : 0.4981662E-02 (-0.2914217E-02)
number of electron 379.0000003 magnetization
augmentation part 18.6904641 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2782
1.9597 0.9374 0.9374
free energy = -0.628789129953E+03 energy without entropy= -0.628733614399E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 5) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) :-0.2937522E-03 (-0.7213421E-03)
number of electron 379.0000003 magnetization
augmentation part 18.6918114 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2293
2.1686 0.8340 0.9572 0.9572
free energy = -0.628789423705E+03 energy without entropy= -0.628733910311E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 6) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) : 0.5153286E-04 (-0.1787318E-03)
number of electron 379.0000003 magnetization
augmentation part 18.6922350 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2556
2.2519 1.0426 1.0426 0.9704 0.9704
free energy = -0.628789372172E+03 energy without entropy= -0.628733859325E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 7) ---------------------------------------
eigenvalue-minimisations : 4584
total energy-change (2. order) : 0.2764021E-04 (-0.1533095E-04)
number of electron 379.0000003 magnetization
augmentation part 18.6926360 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3367
2.5621 1.3319 1.3319 0.9890 0.9890 0.8163
free energy = -0.628789344532E+03 energy without entropy= -0.628733831775E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 8) ---------------------------------------
eigenvalue-minimisations : 4768
total energy-change (2. order) : 0.7318940E-05 (-0.7319539E-05)
number of electron 379.0000003 magnetization
augmentation part 18.6926360 magnetization
free energy = -0.628789337213E+03 energy without entropy= -0.628733825109E+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 -86.8943 2 -84.8997 3 -86.7557 4 -86.0363 5 -86.5007
6 -86.3166 7 -86.2683 8 -86.2393 9 -86.4428 10 -86.9253
11 -86.9730 12 -86.2252 13 -86.5531 14 -85.8723 15 -86.4934
16 -86.4847 17 -86.2258 18 -86.6899 19 -85.8668 20 -86.6841
21 -85.8329 22 -86.9900 23 -86.6969 24 -86.6811 25 -86.2724
26 -73.0956 27 -72.3468 28 -72.6773 29 -72.3509 30 -72.2372
31 -72.8246 32 -72.7379 33 -73.0881 34 -72.8911 35 -72.4645
36 -72.5593 37 -72.5421 38 -72.9627 39 -72.6944 40 -72.7681
41 -72.7604 42 -72.2194 43 -72.6829 44 -72.6113 45 -72.6538
46 -72.6246 47 -72.9383 48 -73.0706 49 -72.2237 50 -72.6180
51 -72.8348 52 -72.8695 53 -72.7037 54 -72.8591 55 -72.9767
56 -73.0052 57 -65.5601 58 -64.8544 59 -65.0053 60 -64.8555
61 -64.7036 62 -65.2377 63 -64.6118 64 -64.7942 65 -50.0191
66 -50.2234 67 -50.2336 68 -49.9561 69 -50.7220 70 -49.8618
71 -50.1428 72 -30.3444 73 -36.4229 74 -35.7009 75 -36.0705
76 -35.8813 77 -35.6994 78 -36.0548 79 -35.5979 80 -34.5180
81 -34.5187 82 -34.2000 83 -34.5218 84 -34.0711 85 -34.4245
86 -34.2719 87 -34.3970 88 -34.4182 89 -34.3389 90 -34.3563
91 -33.7111 92 -34.1969 93 -34.1754 94 -35.5428
E-fermi : 4.3642 XC(G=0): -9.0600 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2810 2.00000
2 -18.1426 2.00000
3 -17.9668 2.00000
4 -17.7609 2.00000
5 -17.6622 2.00000
6 -17.5814 2.00000
7 -17.4624 2.00000
8 -17.3731 2.00000
9 -17.3047 2.00000
10 -17.2782 2.00000
11 -17.1619 2.00000
12 -17.0717 2.00000
13 -17.0186 2.00000
14 -16.8764 2.00000
15 -16.8060 2.00000
16 -16.7856 2.00000
17 -16.7356 2.00000
18 -16.7011 2.00000
19 -16.6597 2.00000
20 -16.6451 2.00000
21 -16.5571 2.00000
22 -16.5212 2.00000
23 -16.4993 2.00000
24 -16.4244 2.00000
25 -16.3718 2.00000
26 -16.3144 2.00000
27 -16.2974 2.00000
28 -16.2335 2.00000
29 -16.1706 2.00000
30 -15.9964 2.00000
31 -15.9674 2.00000
32 -13.8215 2.00000
33 -13.6214 2.00000
34 -13.5411 2.00000
35 -13.2625 2.00000
36 -13.0273 2.00000
37 -13.0031 2.00000
38 -12.6989 2.00000
39 -12.6662 2.00000
40 -10.0658 2.00000
41 -10.0076 2.00000
42 -9.5965 2.00000
43 -9.4928 2.00000
44 -9.2970 2.00000
45 -9.1409 2.00000
46 -8.5385 2.00000
47 -7.5818 2.00000
48 -7.3325 2.00000
49 -7.0400 2.00000
50 -6.8467 2.00000
51 -6.7839 2.00000
52 -6.6882 2.00000
53 -6.6316 2.00000
54 -6.5036 2.00000
55 -6.4010 2.00000
56 -6.2761 2.00000
57 -6.0736 2.00000
58 -5.8412 2.00000
59 -5.7897 2.00000
60 -5.6111 2.00000
61 -5.4742 2.00000
62 -5.4041 2.00000
63 -5.2201 2.00000
64 -5.0389 2.00000
65 -4.9663 2.00000
66 -4.8864 2.00000
67 -4.7948 2.00000
68 -4.7160 2.00000
69 -4.6650 2.00000
70 -4.5634 2.00000
71 -4.4859 2.00000
72 -4.3957 2.00000
73 -4.3709 2.00000
74 -4.2019 2.00000
75 -4.1882 2.00000
76 -4.1091 2.00000
77 -4.0423 2.00000
78 -3.9797 2.00000
79 -3.8780 2.00000
80 -3.7970 2.00000
81 -3.7376 2.00000
82 -3.6793 2.00000
83 -3.6637 2.00000
84 -3.6011 2.00000
85 -3.5688 2.00000
86 -3.4987 2.00000
87 -3.4161 2.00000
88 -3.3708 2.00000
89 -3.3603 2.00000
90 -3.2790 2.00000
91 -3.1885 2.00000
92 -3.1372 2.00000
93 -3.0878 2.00000
94 -2.9989 2.00000
95 -2.8892 2.00000
96 -2.8698 2.00000
97 -2.7502 2.00000
98 -2.7348 2.00000
99 -2.6586 2.00000
100 -2.6189 2.00000
101 -2.5691 2.00000
102 -2.5153 2.00000
103 -2.4833 2.00000
104 -2.4502 2.00000
105 -2.3595 2.00000
106 -2.2753 2.00000
107 -2.2091 2.00000
108 -2.1914 2.00000
109 -2.1311 2.00000
110 -2.1119 2.00000
111 -2.0798 2.00000
112 -1.9152 2.00000
113 -1.8440 2.00000
114 -1.7791 2.00000
115 -1.7608 2.00000
116 -1.7142 2.00000
117 -1.6594 2.00000
118 -1.6238 2.00000
119 -1.5982 2.00000
120 -1.5344 2.00000
121 -1.5022 2.00000
122 -1.3849 2.00000
123 -1.3685 2.00000
124 -1.3572 2.00000
125 -1.2783 2.00000
126 -1.2578 2.00000
127 -1.2385 2.00000
128 -1.1833 2.00000
129 -1.0431 2.00000
130 -1.0002 2.00000
131 -0.9819 2.00000
132 -0.9518 2.00000
133 -0.9263 2.00000
134 -0.8812 2.00000
135 -0.8323 2.00000
136 -0.7663 2.00000
137 -0.7123 2.00000
138 -0.6922 2.00000
139 -0.6643 2.00000
140 -0.6241 2.00000
141 -0.5938 2.00000
142 -0.5099 2.00000
143 -0.4734 2.00000
144 -0.4437 2.00000
145 -0.4231 2.00000
146 -0.3719 2.00000
147 -0.3389 2.00000
148 -0.3327 2.00000
149 -0.3186 2.00000
150 -0.2519 2.00000
151 -0.2422 2.00000
152 -0.2162 2.00000
153 -0.1462 2.00000
154 -0.1288 2.00000
155 -0.0463 2.00000
156 -0.0317 2.00000
157 -0.0113 2.00000
158 0.0838 2.00000
159 0.1085 2.00000
160 0.1566 2.00000
161 0.1912 2.00000
162 0.2022 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
18.815 26.253 0.007 0.018 -0.002 0.013 0.034 -0.003
26.253 36.636 0.010 0.025 -0.003 0.018 0.048 -0.005
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0.018 0.025 -0.003 4.225 0.002 -0.005 7.876 0.004
-0.002 -0.003 -0.001 0.002 4.230 -0.002 0.004 7.886
0.013 0.018 7.890 -0.005 -0.002 14.719 -0.010 -0.003
0.034 0.048 -0.005 7.876 0.004 -0.010 14.693 0.007
-0.003 -0.005 -0.002 0.004 7.886 -0.003 0.007 14.712
total augmentation occupancy for first ion, spin component: 1
8.483 -4.142 1.155 2.239 0.565 -0.465 -0.773 -0.257
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1.155 -0.857 2.972 1.079 1.915 -0.883 -0.333 -0.687
2.239 -1.657 1.079 3.614 -0.455 -0.335 -0.919 0.091
0.565 -0.399 1.915 -0.455 5.077 -0.688 0.088 -1.592
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-0.257 0.171 -0.687 0.091 -1.592 0.247 -0.012 0.519
------------------------ 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 -4007.52382 -4090.47074 -3760.30039 275.61396 -260.68900 241.94610
Hartree 2764.74120 2559.89773 2826.89615 -39.78818 -172.18572 74.25417
E(xc) -1642.13070 -1641.76643 -1642.17190 0.28399 -0.44809 0.64096
Local -4022.74063 -3682.75074 -4288.91426 -207.70505 419.99678 -291.13643
n-local -104.62261 -101.46654 -99.73303 13.58246 -1.97113 -1.22043
augment 90.61797 88.78186 86.65367 -2.84253 -0.70568 -1.10889
Kinetic 6448.58550 6398.63628 6404.32318 -50.05879 15.71195 -33.03003
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.3045731 8.2390849 4.1310955 -10.9141267 -0.2908947 -9.6545389
in kB 6.5759658 12.5866001 6.3109493 -16.6731804 -0.4443911 -14.7489463
external PRESSURE = 8.4911718 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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-.695E+02 -.899E+02 -.508E+02 0.693E+02 0.865E+02 0.604E+02 0.161E+00 0.348E+01 -.961E+01 0.113E-03 0.337E-02 -.401E-02
0.193E+02 -.603E+01 0.150E+02 -.152E+02 0.293E+01 -.119E+02 -.408E+01 0.311E+01 -.338E+01 -.502E-02 -.268E-02 0.177E-02
-.144E+02 -.425E+02 -.637E+02 0.305E+02 0.280E+02 0.703E+02 -.165E+02 0.143E+02 -.707E+01 0.479E-02 0.684E-02 -.794E-03
-.348E+01 0.234E+02 -.728E+01 0.380E+00 -.239E+02 0.102E+02 0.304E+01 0.497E+00 -.286E+01 0.123E-02 -.560E-02 -.528E-03
0.116E+02 -.293E+02 0.253E+02 -.163E+02 0.265E+02 -.285E+02 0.457E+01 0.267E+01 0.316E+01 -.218E-02 -.462E-02 -.114E-02
0.477E+02 -.672E+02 -.449E+02 -.474E+02 0.661E+02 0.453E+02 -.329E+00 0.890E+00 -.380E+00 0.158E-02 0.903E-02 0.943E-03
0.731E+01 0.270E+02 -.488E+01 -.486E+01 -.279E+02 0.372E+01 -.255E+01 0.829E+00 0.125E+01 -.243E-02 -.441E-02 0.170E-02
0.445E+02 -.439E+02 0.695E+02 -.425E+02 0.437E+02 -.738E+02 -.196E+01 0.358E+00 0.447E+01 0.433E-02 0.399E-02 -.334E-02
-.305E+02 -.347E+02 -.580E+01 0.317E+02 0.336E+02 0.387E+01 -.117E+01 0.102E+01 0.191E+01 0.140E-02 -.453E-02 0.193E-02
-.247E+02 0.591E+02 0.196E+02 0.242E+02 -.565E+02 -.189E+02 0.400E+00 -.267E+01 -.528E+00 -.335E-02 0.354E-02 -.246E-02
-.280E+02 -.371E+02 0.301E+01 0.301E+02 0.392E+02 -.316E+01 -.188E+01 -.209E+01 -.139E+00 -.337E-03 0.421E-03 0.872E-03
0.399E+02 -.293E+02 0.274E+02 -.461E+02 0.321E+02 -.305E+02 0.585E+01 -.266E+01 0.307E+01 0.157E-03 0.522E-03 0.724E-03
-.266E+02 -.369E+02 -.417E+00 0.293E+02 0.430E+02 -.188E+00 -.282E+01 -.615E+01 0.561E+00 -.567E-03 -.215E-02 -.404E-03
0.169E+02 0.653E+02 0.312E+02 -.170E+02 -.716E+02 -.349E+02 0.157E+00 0.606E+01 0.367E+01 0.311E-03 -.137E-02 0.264E-03
-.621E+02 0.268E+02 0.286E+02 0.675E+02 -.291E+02 -.323E+02 -.540E+01 0.230E+01 0.370E+01 -.330E-03 -.474E-03 0.133E-02
0.190E+02 0.146E+02 -.479E+02 -.220E+02 -.166E+02 0.542E+02 0.299E+01 0.207E+01 -.621E+01 0.101E-02 0.812E-03 -.567E-04
-.119E+02 -.597E+02 0.383E+02 0.119E+02 0.643E+02 -.436E+02 -.787E-01 -.452E+01 0.527E+01 -.297E-03 0.171E-02 -.930E-03
0.376E+02 -.341E+02 0.906E+01 -.420E+02 0.395E+02 -.857E+01 0.436E+01 -.550E+01 -.464E+00 -.116E-02 0.414E-05 0.600E-03
-.794E+01 0.184E+02 0.394E+02 0.880E+01 -.200E+02 -.445E+02 -.887E+00 0.160E+01 0.503E+01 0.278E-03 -.135E-02 0.174E-03
0.681E+01 -.428E+02 -.207E+02 -.655E+01 0.463E+02 0.245E+02 -.232E+00 -.346E+01 -.383E+01 -.678E-03 -.671E-03 0.770E-04
0.180E+02 -.177E+02 0.247E+02 -.201E+02 0.204E+02 -.288E+02 0.246E+01 -.269E+01 0.402E+01 -.669E-03 0.254E-02 -.516E-03
0.324E+02 -.117E+02 0.163E+02 -.368E+02 0.146E+02 -.182E+02 0.430E+01 -.287E+01 0.190E+01 -.545E-03 -.583E-03 0.258E-03
0.215E+01 -.300E+02 0.454E+01 0.210E+00 0.357E+02 -.374E+01 -.240E+01 -.531E+01 -.544E+00 0.118E-02 0.123E-03 -.582E-03
-.142E+02 -.710E+01 -.367E+02 0.162E+02 0.808E+01 0.418E+02 -.196E+01 -.882E+00 -.507E+01 0.751E-04 -.107E-02 0.393E-03
-.358E+02 0.287E+02 -.108E+02 0.400E+02 -.315E+02 0.127E+02 -.423E+01 0.288E+01 -.184E+01 -.140E-02 0.173E-02 -.104E-02
-.282E+02 -.219E+02 -.109E+02 0.324E+02 0.250E+02 0.123E+02 -.426E+01 -.314E+01 -.135E+01 -.156E-03 -.100E-02 -.485E-03
-.360E+02 0.162E+02 0.788E+01 0.410E+02 -.178E+02 -.796E+01 -.500E+01 0.166E+01 0.918E-02 -.101E-02 -.138E-02 -.396E-03
0.358E+02 -.513E+01 -.345E+02 -.394E+02 0.515E+01 0.384E+02 0.417E+01 0.270E+00 -.355E+01 -.905E-03 0.229E-02 0.576E-03
0.116E+02 0.324E+02 -.195E+02 -.135E+02 -.368E+02 0.225E+02 0.183E+01 0.438E+01 -.299E+01 -.452E-03 -.175E-02 0.488E-03
0.445E+02 -.152E+02 0.352E+02 -.482E+02 0.157E+02 -.379E+02 0.362E+01 -.817E+00 0.327E+01 0.567E-03 0.552E-03 -.132E-02
0.373E+01 -.444E+02 0.177E+02 -.623E+01 0.491E+02 -.195E+02 0.253E+01 -.465E+01 0.183E+01 0.785E-03 -.131E-02 0.756E-03
0.222E+02 0.354E+02 0.289E+02 -.250E+02 -.385E+02 -.321E+02 0.297E+01 0.304E+01 0.320E+01 -.571E-03 0.186E-02 -.314E-03
0.163E+02 -.545E+02 -.534E+02 -.174E+02 0.598E+02 0.582E+02 0.102E+01 -.499E+01 -.489E+01 0.908E-03 0.125E-02 0.918E-03
-----------------------------------------------------------------------------------------------
0.608E+02 -.120E+03 -.501E+02 0.711E-13 -.327E-12 -.355E-13 -.608E+02 0.120E+03 0.502E+02 0.473E-02 -.271E-01 -.669E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09987 6.46318 8.62457 0.411632 -0.088710 -0.325738
7.98505 5.43082 8.31702 -0.084006 0.107843 0.038274
3.38768 4.56100 0.11558 1.467739 -0.120168 0.541321
2.14255 8.22916 2.71246 0.037898 0.038322 0.038136
6.93966 8.40522 0.25292 0.025956 -0.004729 -0.104063
6.25834 5.49141 6.82379 -0.267262 0.065321 0.220265
2.13770 1.17445 5.07508 0.187180 0.452630 0.129153
5.37081 4.57629 2.72456 -0.430835 -0.118133 -0.349219
5.47316 1.09247 9.42873 -0.016347 0.073606 0.009414
0.15680 4.91169 5.52250 0.122938 -0.055279 -0.096946
4.41738 0.08817 6.90031 -0.052800 0.057756 -0.072210
2.24952 2.42681 9.80917 0.176510 0.147115 -0.014537
10.08517 1.12395 8.93232 0.055284 -0.188761 0.092164
8.59494 8.93286 4.23230 0.097342 -0.042122 0.006565
6.04612 1.72548 2.10968 0.012044 -0.317668 -0.021639
9.97751 7.10471 0.73819 -0.028219 0.025597 0.039831
8.78322 3.43978 7.38003 0.029538 -0.082533 0.029960
6.16553 2.53845 7.00037 -0.140495 0.149544 0.010875
1.44549 2.09570 2.36627 0.266870 -0.028337 -0.045411
5.89131 8.21183 5.44212 -0.059017 -0.034507 0.008039
0.24976 9.49079 6.52904 0.013511 0.066768 -0.067977
5.06221 8.97802 2.57175 -0.079352 0.126393 0.124246
0.24677 6.94959 7.83303 0.087749 0.031071 -0.164098
8.33471 5.98646 3.23659 -0.033588 0.003491 -0.098559
9.27074 1.29433 1.82135 0.084382 0.136230 0.036655
6.18017 7.43755 9.30546 -0.232983 -0.010499 0.303629
4.73110 4.57736 1.16165 -0.371996 0.187569 -0.404558
2.08788 0.97003 3.44338 -0.303311 -0.031807 0.263823
2.40968 1.63481 1.07725 -0.320009 0.045091 -0.052772
3.65119 3.18081 9.31857 -0.294572 -0.119226 -0.068803
5.59781 4.00337 6.57224 -0.077274 0.006310 -0.125746
6.03953 8.12886 1.59432 0.050404 -0.019640 0.054524
6.22740 6.61163 5.60233 -0.119495 0.027512 0.135413
4.24894 0.42057 8.50561 -0.005807 0.071738 0.071332
5.14272 1.65777 0.74766 -0.027964 -0.087546 -0.087711
8.14168 7.60249 3.41565 0.068235 -0.413597 -0.032278
6.09771 2.38100 8.61588 0.191693 -0.099165 -0.077878
5.35490 1.31608 6.31026 0.065311 0.022795 0.062438
0.51561 6.66384 9.43420 0.085503 -0.000274 0.117973
1.54544 1.39363 8.76817 -0.266445 0.000161 -0.107519
1.34488 4.50290 4.50341 0.155758 0.363661 -0.185285
8.78264 6.86880 7.69135 -0.106794 0.000828 0.005337
1.04098 7.94306 1.49913 -0.016125 -0.064216 -0.147700
7.72396 2.44245 6.55162 -0.107797 -0.026246 0.157523
9.34655 2.54967 8.64228 -0.009895 0.117735 0.242249
6.87565 5.26447 2.96335 -0.315710 -0.077964 -0.254623
4.97792 8.37178 4.08972 -0.089323 -0.353841 0.081287
5.02047 8.70077 6.78262 0.024360 -0.032931 0.006906
9.82530 8.58017 5.27890 -0.107492 -0.142595 -0.167011
3.53643 8.84627 1.97722 0.047523 0.076506 -0.041500
5.79435 0.26614 2.80218 -0.072651 -0.071932 0.026668
0.79228 5.81036 6.75709 0.065750 -0.260651 -0.096677
9.93639 3.48233 6.21118 0.152177 0.180202 0.059370
9.09274 5.47817 4.62891 -0.420299 0.114347 -0.177784
2.65843 2.71113 5.29981 0.587533 0.136332 0.304058
9.77051 0.69678 0.34196 -0.119652 -0.028167 0.036014
3.66705 6.04703 9.46016 0.130148 0.353085 -0.184276
8.64347 8.17860 0.47575 -0.063124 -0.114750 -0.080697
3.19794 0.03085 5.73669 -0.140924 -0.288931 -0.024077
1.21398 8.33143 7.37826 0.087604 0.004135 0.053527
5.45427 2.91513 3.15298 0.184907 0.115638 0.102927
7.71607 2.03728 1.64693 0.026554 0.007909 -0.051046
0.72555 0.86676 5.92810 -0.037677 0.009450 -0.301491
3.71065 4.94087 4.93554 -0.375226 -0.207133 -0.463071
6.81873 10.03159 9.56247 -0.059334 -0.059609 0.004915
9.32100 0.14154 3.23728 -0.056305 -0.120986 0.013829
1.52729 4.07074 0.10245 -0.000689 -0.204697 -0.008513
9.30869 10.01782 7.87099 -0.102102 -0.006266 0.084890
4.02675 5.48739 3.61277 0.113083 0.128364 0.112824
7.21780 9.43220 5.31012 0.008438 -0.116516 -0.015176
9.40305 5.64990 1.74576 -0.100694 -0.053080 0.195811
2.56816 4.01544 4.93182 0.124659 0.020287 -0.292516
2.83932 6.41706 8.99369 -0.327513 0.129376 -0.028020
9.06627 9.11689 0.38197 -0.087528 0.016696 -0.044644
3.16888 9.31339 5.21571 0.087531 -0.168409 -0.033475
1.99781 7.97586 6.82146 -0.020445 0.021961 0.000011
5.03170 2.62140 4.03050 -0.027905 0.037843 0.134247
7.72360 2.70428 0.86462 -0.030773 0.076365 -0.017694
0.07177 1.65072 6.00091 -0.054876 -0.069982 0.030292
6.99463 9.70766 8.52793 -0.027648 -0.041169 -0.030797
9.36213 0.89461 4.05478 0.024559 0.015184 -0.039776
1.06435 4.61096 9.42291 0.374835 -0.037959 -0.038747
8.44892 0.41618 7.49539 -0.085870 -0.002350 -0.059987
4.47259 6.46946 3.71711 -0.043887 0.379961 0.252696
7.60221 9.60889 6.31227 0.047876 0.091991 0.051332
0.09892 5.06337 2.10677 0.012643 0.026450 0.015445
7.67532 0.49948 9.83001 -0.069578 -0.094005 0.025313
0.20872 9.94830 3.21814 -0.001184 0.015159 -0.073084
0.72103 4.01694 0.84004 0.515406 0.289978 0.287251
8.96380 9.16894 8.45810 -0.089721 -0.097376 0.074054
3.19219 5.66121 2.87654 -0.073969 -0.290718 0.540352
6.71601 0.17388 4.95222 0.036178 0.072689 0.025022
8.79179 5.01149 1.08183 0.159049 -0.003232 -0.052185
3.54454 5.67281 5.62615 -0.049804 0.253421 -0.030665
-----------------------------------------------------------------------------------
total drift: -0.038588 0.003176 0.033026
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -628.7893372129 eV
energy without entropy= -628.7338251093 energy(sigma->0) = -628.77083318
d Force = 0.2223906E+00[ 0.101E+00, 0.343E+00] d Energy = 0.2240063E+00-0.162E-02
d Force = 0.8985717E+00[ 0.484E+00, 0.131E+01] d Ewald = 0.9040599E+00-0.549E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.224006 1 .order -0.222391 -0.343437 -0.101344
(g-gl).g = 0.735E+00 g.g = 0.811E+00 gl.gl = 0.887E+00
g(Force) = 0.811E+00 g(Stress)= 0.000E+00 ortho =-0.821E-01
gamma = 0.82824
trial = 0.46246
opt step = 0.64580 (harmonic = 0.65605) maximal distance =0.11779867
next E = -628.809527 (d E = -0.24420)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.4029392E-02 (-0.1057841E+01)
number of electron 378.9999990 magnetization
augmentation part 18.6925678 magnetization
free energy = -0.628793373924E+03 energy without entropy= -0.628737875945E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 2) ---------------------------------------
eigenvalue-minimisations : 4528
total energy-change (2. order) :-0.1880947E-01 (-0.2359437E-01)
number of electron 378.9999990 magnetization
augmentation part 18.6934000 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8864
0.8864
free energy = -0.628812183394E+03 energy without entropy= -0.628756686924E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 3) ---------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) : 0.2299869E-02 (-0.5151236E-03)
number of electron 378.9999990 magnetization
augmentation part 18.6927732 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4388
1.0307 1.8469
free energy = -0.628809883525E+03 energy without entropy= -0.628754387510E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 4) ---------------------------------------
eigenvalue-minimisations : 4504
total energy-change (2. order) : 0.7585359E-03 (-0.4403815E-03)
number of electron 378.9999990 magnetization
augmentation part 18.6915942 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2852
2.0079 0.9238 0.9238
free energy = -0.628809124989E+03 energy without entropy= -0.628753630185E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 5) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) :-0.5592040E-04 (-0.1140014E-03)
number of electron 378.9999990 magnetization
augmentation part 18.6918192 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2322
2.1997 0.8374 0.9459 0.9459
free energy = -0.628809180910E+03 energy without entropy= -0.628753687209E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 6) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) : 0.9036223E-05 (-0.2495476E-04)
number of electron 378.9999990 magnetization
augmentation part 18.6919726 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2585
2.2512 1.0484 1.0484 0.9723 0.9723
free energy = -0.628809171873E+03 energy without entropy= -0.628753678495E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 7) ---------------------------------------
eigenvalue-minimisations : 3208
total energy-change (2. order) : 0.5749444E-05 (-0.2168595E-05)
number of electron 378.9999990 magnetization
augmentation part 18.6919726 magnetization
free energy = -0.628809166124E+03 energy without entropy= -0.628753672943E+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 -86.9124 2 -84.9165 3 -86.7359 4 -86.0197 5 -86.5058
6 -86.3266 7 -86.2643 8 -86.2327 9 -86.4422 10 -86.9082
11 -86.9799 12 -86.2277 13 -86.5420 14 -85.8898 15 -86.4695
16 -86.5047 17 -86.2388 18 -86.6928 19 -85.8500 20 -86.6852
21 -85.8386 22 -86.9825 23 -86.6950 24 -86.7377 25 -86.2569
26 -73.1129 27 -72.3666 28 -72.6499 29 -72.3416 30 -72.1946
31 -72.8290 32 -72.7354 33 -73.0960 34 -72.8928 35 -72.4622
36 -72.6153 37 -72.5533 38 -72.9701 39 -72.7109 40 -72.7764
41 -72.7436 42 -72.2372 43 -72.6857 44 -72.6282 45 -72.6464
46 -72.6378 47 -72.9458 48 -73.0705 49 -72.2316 50 -72.6018
51 -72.8235 52 -72.8261 53 -72.6802 54 -72.8656 55 -72.9742
56 -72.9906 57 -65.5737 58 -64.8702 59 -64.9959 60 -64.8701
61 -64.6714 62 -65.2273 63 -64.5974 64 -64.7811 65 -50.0163
66 -50.2154 67 -50.2186 68 -49.9615 69 -50.7146 70 -49.8683
71 -50.1694 72 -30.3222 73 -36.4512 74 -35.7138 75 -36.0298
76 -35.8855 77 -35.6719 78 -36.0485 79 -35.5874 80 -34.5206
81 -34.5059 82 -34.2228 83 -34.5301 84 -34.0643 85 -34.4286
86 -34.2886 87 -34.3887 88 -34.4056 89 -34.3962 90 -34.3731
91 -33.6507 92 -34.2030 93 -34.1861 94 -35.5459
E-fermi : 4.3804 XC(G=0): -9.0597 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2821 2.00000
2 -18.1278 2.00000
3 -17.9718 2.00000
4 -17.7572 2.00000
5 -17.6490 2.00000
6 -17.5853 2.00000
7 -17.4618 2.00000
8 -17.3839 2.00000
9 -17.3160 2.00000
10 -17.2804 2.00000
11 -17.1661 2.00000
12 -17.0545 2.00000
13 -17.0110 2.00000
14 -16.8628 2.00000
15 -16.8004 2.00000
16 -16.7867 2.00000
17 -16.7352 2.00000
18 -16.7077 2.00000
19 -16.6618 2.00000
20 -16.6447 2.00000
21 -16.5573 2.00000
22 -16.5178 2.00000
23 -16.4897 2.00000
24 -16.4159 2.00000
25 -16.3722 2.00000
26 -16.3341 2.00000
27 -16.2999 2.00000
28 -16.2281 2.00000
29 -16.1673 2.00000
30 -15.9988 2.00000
31 -15.9795 2.00000
32 -13.8114 2.00000
33 -13.6513 2.00000
34 -13.5244 2.00000
35 -13.2476 2.00000
36 -13.0394 2.00000
37 -13.0191 2.00000
38 -12.6665 2.00000
39 -12.6490 2.00000
40 -10.0711 2.00000
41 -9.9987 2.00000
42 -9.6299 2.00000
43 -9.4942 2.00000
44 -9.3077 2.00000
45 -9.1807 2.00000
46 -8.5127 2.00000
47 -7.5886 2.00000
48 -7.3244 2.00000
49 -7.0432 2.00000
50 -6.8360 2.00000
51 -6.7789 2.00000
52 -6.6843 2.00000
53 -6.6347 2.00000
54 -6.5045 2.00000
55 -6.4022 2.00000
56 -6.2761 2.00000
57 -6.0878 2.00000
58 -5.8319 2.00000
59 -5.7914 2.00000
60 -5.6124 2.00000
61 -5.4720 2.00000
62 -5.4057 2.00000
63 -5.2192 2.00000
64 -5.0418 2.00000
65 -4.9749 2.00000
66 -4.8917 2.00000
67 -4.7888 2.00000
68 -4.7247 2.00000
69 -4.6647 2.00000
70 -4.5554 2.00000
71 -4.4826 2.00000
72 -4.3938 2.00000
73 -4.3695 2.00000
74 -4.2034 2.00000
75 -4.1916 2.00000
76 -4.1111 2.00000
77 -4.0434 2.00000
78 -3.9765 2.00000
79 -3.8769 2.00000
80 -3.8011 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 -3995.90649 -4097.99448 -3764.51727 271.35837 -262.12795 244.48781
Hartree 2770.86352 2554.25788 2826.25034 -43.20069 -172.85862 74.88856
E(xc) -1642.16548 -1641.76890 -1642.17153 0.26487 -0.43896 0.64084
Local -4040.27914 -3669.64810 -4284.26609 -200.30473 421.99176 -294.04815
n-local -104.15229 -101.70343 -100.08770 13.73749 -2.01318 -1.13575
augment 90.57882 88.78299 86.66931 -2.83618 -0.71643 -1.12410
Kinetic 6448.85671 6398.63605 6404.30067 -49.70309 15.41612 -33.31214
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.1733229 7.9396831 3.5554020 -10.6839668 -0.7472596 -9.6029189
in kB 7.9031285 12.1292131 5.4314798 -16.3215722 -1.1415658 -14.6700880
external PRESSURE = 8.4879405 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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0.103E+03 0.391E+02 0.114E+03 -.111E+03 -.326E+02 -.137E+03 0.822E+01 -.633E+01 0.227E+02 0.110E-02 -.880E-02 -.449E-02
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0.163E+02 0.364E+02 0.428E+02 -.278E+02 -.336E+02 -.370E+02 0.108E+02 -.257E+01 -.624E+01 0.336E-02 0.295E-02 0.323E-02
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0.287E+02 -.737E+02 0.196E+01 -.239E+02 0.767E+02 0.959E+01 -.464E+01 -.263E+01 -.117E+02 -.281E-02 0.176E-02 0.181E-02
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0.411E+02 0.562E+02 0.337E+01 -.416E+02 -.507E+02 0.318E+00 0.505E+00 -.584E+01 -.370E+01 -.456E-03 -.298E-02 0.268E-02
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0.197E+02 -.562E+01 0.160E+02 -.158E+02 0.234E+01 -.131E+02 -.393E+01 0.321E+01 -.321E+01 -.617E-02 -.225E-02 0.781E-03
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-.344E+01 0.237E+02 -.746E+01 0.355E+00 -.242E+02 0.104E+02 0.302E+01 0.535E+00 -.290E+01 0.112E-02 -.576E-02 -.953E-03
0.118E+02 -.289E+02 0.249E+02 -.164E+02 0.261E+02 -.279E+02 0.451E+01 0.260E+01 0.317E+01 -.150E-02 -.361E-02 -.202E-02
0.501E+02 -.660E+02 -.441E+02 -.499E+02 0.648E+02 0.445E+02 -.406E+00 0.861E+00 -.528E+00 0.802E-02 0.108E-01 0.378E-02
0.746E+01 0.272E+02 -.462E+01 -.501E+01 -.280E+02 0.344E+01 -.255E+01 0.801E+00 0.124E+01 -.268E-02 -.438E-02 0.182E-02
0.439E+02 -.447E+02 0.686E+02 -.418E+02 0.445E+02 -.729E+02 -.196E+01 0.177E+00 0.421E+01 0.358E-02 0.341E-02 -.280E-02
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-.244E+02 0.593E+02 0.193E+02 0.239E+02 -.567E+02 -.186E+02 0.334E+00 -.267E+01 -.504E+00 -.919E-03 0.380E-02 -.283E-02
-.273E+02 -.370E+02 0.370E+01 0.292E+02 0.392E+02 -.387E+01 -.183E+01 -.202E+01 -.126E+00 -.390E-03 0.472E-02 -.525E-03
0.397E+02 -.297E+02 0.274E+02 -.460E+02 0.326E+02 -.305E+02 0.586E+01 -.271E+01 0.307E+01 0.245E-03 -.317E-04 0.127E-02
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0.169E+02 0.650E+02 0.311E+02 -.169E+02 -.711E+02 -.348E+02 0.141E+00 0.600E+01 0.364E+01 0.276E-03 -.129E-02 0.272E-03
-.621E+02 0.268E+02 0.287E+02 0.674E+02 -.290E+02 -.323E+02 -.538E+01 0.229E+01 0.369E+01 -.284E-03 -.599E-03 0.114E-02
0.187E+02 0.140E+02 -.480E+02 -.217E+02 -.160E+02 0.544E+02 0.297E+01 0.200E+01 -.624E+01 0.115E-02 0.606E-03 -.275E-03
-.119E+02 -.598E+02 0.382E+02 0.119E+02 0.644E+02 -.435E+02 -.713E-01 -.452E+01 0.527E+01 -.298E-03 0.132E-02 -.623E-03
0.375E+02 -.341E+02 0.899E+01 -.420E+02 0.396E+02 -.847E+01 0.436E+01 -.552E+01 -.490E+00 -.863E-03 -.249E-03 0.367E-03
-.791E+01 0.185E+02 0.394E+02 0.877E+01 -.201E+02 -.445E+02 -.885E+00 0.159E+01 0.503E+01 0.266E-03 -.127E-02 0.108E-03
0.685E+01 -.427E+02 -.207E+02 -.659E+01 0.462E+02 0.245E+02 -.232E+00 -.346E+01 -.383E+01 -.568E-03 -.449E-03 -.401E-04
0.186E+02 -.175E+02 0.250E+02 -.207E+02 0.201E+02 -.290E+02 0.247E+01 -.265E+01 0.401E+01 0.595E-03 0.207E-02 0.132E-02
0.323E+02 -.117E+02 0.163E+02 -.367E+02 0.145E+02 -.182E+02 0.429E+01 -.288E+01 0.190E+01 -.400E-03 -.827E-03 0.358E-03
0.197E+01 -.298E+02 0.481E+01 0.380E+00 0.355E+02 -.402E+01 -.243E+01 -.532E+01 -.477E+00 0.137E-02 0.207E-03 -.557E-03
-.142E+02 -.702E+01 -.365E+02 0.162E+02 0.800E+01 0.416E+02 -.197E+01 -.890E+00 -.506E+01 -.433E-04 -.978E-03 0.590E-03
-.355E+02 0.287E+02 -.108E+02 0.397E+02 -.315E+02 0.127E+02 -.421E+01 0.287E+01 -.185E+01 -.235E-03 0.136E-02 -.852E-03
-.281E+02 -.219E+02 -.110E+02 0.323E+02 0.249E+02 0.123E+02 -.425E+01 -.315E+01 -.134E+01 -.196E-04 -.107E-02 -.489E-03
-.360E+02 0.162E+02 0.781E+01 0.410E+02 -.179E+02 -.789E+01 -.500E+01 0.167E+01 0.773E-02 -.846E-03 -.107E-02 -.538E-03
0.359E+02 -.541E+01 -.351E+02 -.398E+02 0.545E+01 0.392E+02 0.420E+01 0.223E+00 -.367E+01 0.598E-03 0.237E-02 -.197E-03
0.116E+02 0.325E+02 -.195E+02 -.136E+02 -.370E+02 0.226E+02 0.182E+01 0.439E+01 -.300E+01 -.338E-03 -.140E-02 0.304E-03
0.441E+02 -.149E+02 0.350E+02 -.477E+02 0.154E+02 -.376E+02 0.353E+01 -.747E+00 0.328E+01 0.498E-04 0.454E-03 -.170E-02
0.371E+01 -.444E+02 0.179E+02 -.621E+01 0.491E+02 -.197E+02 0.253E+01 -.466E+01 0.184E+01 0.554E-03 -.966E-03 0.853E-03
0.222E+02 0.354E+02 0.288E+02 -.250E+02 -.385E+02 -.320E+02 0.297E+01 0.304E+01 0.318E+01 -.786E-03 0.143E-02 -.686E-03
0.162E+02 -.550E+02 -.531E+02 -.173E+02 0.604E+02 0.580E+02 0.102E+01 -.507E+01 -.486E+01 0.910E-03 0.670E-03 0.541E-03
-----------------------------------------------------------------------------------------------
0.602E+02 -.119E+03 -.477E+02 0.238E-12 -.142E-12 -.995E-13 -.602E+02 0.119E+03 0.477E+02 -.551E-02 -.283E-01 0.151E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09599 6.45569 8.63103 0.471106 -0.041324 -0.361272
7.98402 5.43181 8.31701 -0.093436 0.133538 0.039370
3.37661 4.56138 0.11247 1.772889 -0.253892 0.424306
2.14359 8.22866 2.71158 0.061115 0.047567 0.085304
6.93855 8.40269 0.25207 0.006782 0.043663 -0.067183
6.25408 5.49424 6.82812 -0.264885 0.041062 0.190323
2.13611 1.17757 5.07805 0.192099 0.468845 -0.026819
5.36801 4.57913 2.71617 -0.572720 -0.251362 -0.149998
5.47321 1.09140 9.42800 -0.023984 0.067207 0.104362
0.15498 4.90840 5.52188 0.320283 -0.088804 0.028798
4.41897 0.09061 6.90015 -0.151799 0.031855 -0.088899
2.25255 2.42117 9.80466 0.179741 0.202160 -0.009589
10.08332 1.12210 8.93214 0.041355 -0.196070 0.130169
8.59440 8.92926 4.23259 0.165445 0.156277 0.054234
6.04210 1.72725 2.10737 0.069520 -0.323310 0.053571
9.97796 7.10546 0.73645 0.015323 0.032987 0.051930
8.77661 3.43910 7.38425 0.251674 -0.130756 -0.008200
6.16744 2.53819 7.00217 -0.166678 0.133275 0.000291
1.44242 2.09704 2.36101 0.269122 -0.041192 -0.005473
5.89079 8.21309 5.44333 -0.052120 -0.008829 -0.008842
0.24841 9.48746 6.53000 0.036022 0.210933 -0.123705
5.06364 8.98096 2.57477 -0.142870 0.133272 0.040402
0.24563 6.95359 7.83348 0.169530 -0.135352 -0.266399
8.33514 5.98816 3.23245 -0.083968 -0.178878 -0.022362
9.26704 1.29298 1.82137 0.122072 0.149878 -0.012960
6.17361 7.43567 9.30943 -0.244844 -0.038123 0.278291
4.71327 4.57466 1.16248 -0.311204 0.204000 -0.434244
2.08746 0.97472 3.43988 -0.295010 0.018241 0.439623
2.40686 1.63293 1.07374 -0.320391 0.013568 -0.042235
3.65290 3.17107 9.31195 -0.292781 0.057257 -0.005034
5.60044 4.00239 6.57522 -0.081715 0.051542 -0.130525
6.04008 8.13225 1.59592 0.065105 -0.036913 0.060816
6.22512 6.61335 5.60400 -0.113217 -0.014872 0.154997
4.24823 0.42126 8.50746 -0.011611 0.046960 -0.003791
5.13905 1.65747 0.74791 -0.017004 -0.105980 -0.181983
8.14294 7.60140 3.41726 0.020079 -0.474085 -0.079366
6.10352 2.37644 8.61666 0.197103 -0.059983 -0.067809
5.35676 1.31701 6.31156 0.054903 0.010641 0.050313
0.51645 6.66285 9.43190 0.072683 0.015085 0.198074
1.54233 1.38975 8.76525 -0.226776 0.036623 -0.081442
1.34590 4.49814 4.50253 0.083431 0.324282 -0.141797
8.78362 6.86954 7.69108 -0.169996 -0.007425 0.006759
1.04240 7.94376 1.49957 -0.086158 -0.096035 -0.217149
7.72501 2.43852 6.55304 -0.109985 -0.021930 0.150488
9.34837 2.54921 8.64747 -0.081382 0.206647 0.162695
6.87144 5.25988 2.95478 -0.042187 0.078265 -0.223427
4.97735 8.37472 4.09057 -0.063834 -0.367795 0.129782
5.01974 8.70255 6.78096 0.002574 -0.016926 0.048321
9.82676 8.57902 5.27889 -0.148866 -0.171282 -0.202087
3.53679 8.84692 1.97794 0.095791 0.082403 -0.033558
5.79339 0.26948 2.80257 -0.066928 -0.114698 0.043093
0.79432 5.81002 6.75711 -0.003725 -0.236445 -0.097194
9.93588 3.47973 6.21469 0.073419 0.225643 0.116325
9.09961 5.47649 4.62715 -0.643883 0.211187 -0.371579
2.66748 2.71194 5.31420 0.500653 0.002855 0.263572
9.76634 0.69463 0.34137 -0.106347 -0.038962 0.038683
3.66053 6.04578 9.45754 0.141711 0.337593 -0.145500
8.64191 8.17736 0.47535 -0.021125 -0.155372 -0.079044
3.19546 0.03342 5.73647 -0.055659 -0.412151 -0.013969
1.21376 8.33126 7.37846 0.147966 0.023010 0.040400
5.45038 2.91365 3.15167 0.176009 0.290102 0.057070
7.71537 2.03793 1.64728 -0.055252 0.017417 -0.051866
0.72152 0.86660 5.92466 -0.033951 -0.072330 -0.264035
3.70661 4.93760 4.93704 -0.257990 -0.091920 -0.524198
6.81869 10.02893 9.56321 -0.069331 -0.016239 0.000116
9.32201 0.14205 3.23547 -0.104106 -0.217287 0.083312
1.54792 4.07812 0.10553 -0.202956 -0.296052 -0.142132
9.30769 10.01717 7.87108 -0.102363 -0.009424 0.059134
4.02618 5.49175 3.61921 0.094990 -0.030731 -0.164312
7.21838 9.43363 5.31250 0.035199 -0.173959 -0.045544
9.40660 5.65012 1.74449 -0.124175 -0.087325 0.176977
2.56655 4.01052 4.93542 0.146185 0.113798 -0.302433
2.83479 6.42015 8.99352 -0.361138 0.149767 -0.051864
9.06650 9.11461 0.38092 -0.098720 0.040416 -0.044745
3.16850 9.31418 5.21263 0.087981 -0.064066 0.026294
1.99842 7.97624 6.82076 -0.054382 0.029518 0.023274
5.02957 2.62959 4.03314 -0.021315 0.018490 0.123404
7.72195 2.70509 0.86527 -0.015606 0.077665 -0.022825
0.06959 1.65066 6.00112 -0.082647 -0.045680 0.036404
6.99396 9.70739 8.52799 -0.026041 -0.045510 -0.038484
9.36273 0.89453 4.05322 0.025239 0.012597 -0.033744
1.08030 4.61352 9.42459 0.361184 -0.042751 -0.029233
8.44864 0.41657 7.49482 -0.083198 -0.013471 -0.055357
4.47347 6.47336 3.71372 -0.073137 0.390783 0.314476
7.60520 9.61177 6.31359 0.037637 0.083671 0.041976
0.10262 5.06289 2.10624 -0.013221 0.042450 0.018411
7.67472 0.49922 9.82987 -0.084306 -0.116536 0.025288
0.20917 9.94775 3.21636 0.004899 0.020407 -0.076022
0.75448 4.03509 0.84817 0.352350 0.266726 0.393557
8.96394 9.16890 8.45866 -0.108376 -0.107210 0.084515
3.19523 5.65474 2.86820 -0.012380 -0.268730 0.672077
6.71704 0.17415 4.95299 0.031274 0.091169 0.014632
8.79404 5.01060 1.08115 0.181020 0.012001 -0.039220
3.54077 5.67393 5.62075 -0.081781 0.262672 0.053237
-----------------------------------------------------------------------------------
total drift: -0.038659 -0.000407 0.030751
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -628.8091661238 eV
energy without entropy= -628.7536729433 energy(sigma->0) = -628.79066840
d Force = 0.1954238E-01[-0.109E-02, 0.402E-01] d Energy = 0.1982891E-01-0.287E-03
d Force = 0.1228936E+00[ 0.539E-01, 0.192E+00] d Ewald = 0.1232954E+00-0.402E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.1396420E+00 (-0.2640369E+01)
number of electron 378.9999972 magnetization
augmentation part 18.6948603 magnetization
free energy = -0.628948813843E+03 energy without entropy= -0.628893335774E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 2) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) :-0.5310993E-01 (-0.6877021E-01)
number of electron 378.9999972 magnetization
augmentation part 18.7016147 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9124
0.9124
free energy = -0.629001923770E+03 energy without entropy= -0.628946440940E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 3) ---------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) : 0.8193321E-02 (-0.1862470E-02)
number of electron 378.9999972 magnetization
augmentation part 18.6984502 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4041
1.0239 1.7842
free energy = -0.628993730449E+03 energy without entropy= -0.628938241445E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 4) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) : 0.2974638E-02 (-0.1686719E-02)
number of electron 378.9999972 magnetization
augmentation part 18.6965124 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2321
1.9341 0.8854 0.8769
free energy = -0.628990755810E+03 energy without entropy= -0.628935257689E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 5) ---------------------------------------
eigenvalue-minimisations : 4864
total energy-change (2. order) : 0.8884681E-04 (-0.3245243E-03)
number of electron 378.9999972 magnetization
augmentation part 18.6975547 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2550
2.2598 0.9931 0.9931 0.7742
free energy = -0.628990666964E+03 energy without entropy= -0.628935168189E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 6) ---------------------------------------
eigenvalue-minimisations : 4448
total energy-change (2. order) : 0.1550542E-04 (-0.1216196E-03)
number of electron 378.9999972 magnetization
augmentation part 18.6974209 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2388
2.3229 0.9971 0.9971 0.9385 0.9385
free energy = -0.628990651458E+03 energy without entropy= -0.628935152667E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 7) ---------------------------------------
eigenvalue-minimisations : 4528
total energy-change (2. order) : 0.2269341E-04 (-0.1446788E-04)
number of electron 378.9999972 magnetization
augmentation part 18.6978717 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2964
2.4707 0.9977 0.9977 1.4253 1.1741 0.7130
free energy = -0.628990628765E+03 energy without entropy= -0.628935128984E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 8) ---------------------------------------
eigenvalue-minimisations : 4528
total energy-change (2. order) : 0.1257651E-04 (-0.7106919E-05)
number of electron 378.9999972 magnetization
augmentation part 18.6979000 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3292
2.6231 1.6715 1.3506 0.9284 0.9284 1.0059 0.7966
free energy = -0.628990616188E+03 energy without entropy= -0.628935115601E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 9) ---------------------------------------
eigenvalue-minimisations : 2832
total energy-change (2. order) : 0.2270684E-05 (-0.1067673E-05)
number of electron 378.9999972 magnetization
augmentation part 18.6979000 magnetization
free energy = -0.628990613918E+03 energy without entropy= -0.628935113162E+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 -86.8791 2 -84.9027 3 -86.6734 4 -86.0477 5 -86.4808
6 -86.2915 7 -86.2957 8 -86.3103 9 -86.4444 10 -86.9536
11 -86.9809 12 -86.2112 13 -86.5225 14 -85.8786 15 -86.5437
16 -86.4485 17 -86.2336 18 -86.6860 19 -85.8679 20 -86.6578
21 -85.8765 22 -87.0039 23 -86.7238 24 -86.6106 25 -86.2665
26 -73.1098 27 -72.6357 28 -72.6838 29 -72.3783 30 -72.2156
31 -72.8429 32 -72.6821 33 -73.0579 34 -72.8783 35 -72.5331
36 -72.5304 37 -72.5603 38 -72.9811 39 -72.6532 40 -72.7538
41 -72.8126 42 -72.2313 43 -72.6588 44 -72.6125 45 -72.5962
46 -72.5377 47 -72.9594 48 -73.0461 49 -72.2374 50 -72.6299
51 -72.9167 52 -72.8583 53 -72.7172 54 -72.7801 55 -73.0462
56 -72.9908 57 -65.5035 58 -64.8451 59 -64.9919 60 -64.8910
61 -64.7309 62 -65.2392 63 -64.6102 64 -64.8183 65 -50.0050
66 -50.2172 67 -50.1133 68 -49.9757 69 -50.7526 70 -49.8721
71 -50.0931 72 -30.3820 73 -36.3125 74 -35.6683 75 -36.0669
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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 -3998.38111 -4106.81158 -3755.29277 282.84361 -262.32792 249.26442
Hartree 2771.51783 2549.55803 2827.31081 -38.76516 -174.09342 76.45807
E(xc) -1642.21603 -1641.78219 -1642.18580 0.25140 -0.43580 0.63718
Local -4039.38321 -3656.87271 -4293.19367 -215.53625 423.67380 -300.13028
n-local -104.24853 -101.84571 -99.95490 14.15730 -1.80656 -0.91309
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Kinetic 6450.49824 6398.17818 6402.94018 -50.18883 14.81715 -33.77489
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.8535834 6.6858462 3.7019706 -10.1191780 -0.8919138 -9.6289309
in kB 8.9423419 10.2137645 5.6553883 -15.4587614 -1.3625496 -14.7098257
external PRESSURE = 8.2704982 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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0.350E+01 -.442E+02 0.179E+02 -.590E+01 0.488E+02 -.197E+02 0.249E+01 -.461E+01 0.180E+01 -.730E-03 0.622E-03 -.539E-03
0.220E+02 0.356E+02 0.290E+02 -.248E+02 -.386E+02 -.323E+02 0.295E+01 0.305E+01 0.322E+01 -.102E-03 -.412E-03 0.406E-03
0.156E+02 -.545E+02 -.523E+02 -.166E+02 0.592E+02 0.567E+02 0.924E+00 -.488E+01 -.463E+01 -.724E-04 -.194E-03 -.411E-03
-----------------------------------------------------------------------------------------------
0.666E+02 -.117E+03 -.389E+02 0.341E-12 -.284E-13 0.298E-12 -.667E+02 0.117E+03 0.389E+02 -.122E-02 0.192E-01 -.325E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10360 6.44746 8.62856 0.161798 0.003080 -0.211545
7.98078 5.43597 8.31795 -0.082266 0.031039 0.007123
3.40862 4.55563 0.11970 0.490008 -0.052073 -0.472253
2.14607 8.22932 2.71279 -0.050069 0.015506 -0.056771
6.93764 8.40129 0.24963 -0.026029 0.013564 0.079729
6.24358 5.49795 6.83689 -0.114255 0.034015 0.031934
2.13920 1.19187 5.08026 0.159539 0.016866 0.142024
5.35152 4.57582 2.70447 -0.023761 -0.024263 0.116202
5.47267 1.09199 9.42981 0.036482 -0.062603 -0.142168
0.16094 4.90310 5.52196 -0.243032 0.188926 -0.317319
4.41685 0.09373 6.89786 -0.127914 -0.051432 0.004839
2.25981 2.42060 9.80008 -0.285806 0.111904 -0.058976
10.08253 1.11560 8.93511 -0.124536 0.070434 0.100010
8.59786 8.92955 4.23418 -0.093408 -0.206538 -0.187027
6.03990 1.72116 2.10643 0.085890 -0.039956 0.065222
9.97876 7.10698 0.73602 -0.052957 -0.134132 0.068403
8.77629 3.43530 7.38814 0.186609 -0.070609 0.083615
6.16527 2.54114 7.00391 -0.061432 0.077030 -0.020920
1.44593 2.09735 2.35579 0.130743 0.001227 0.106917
5.88902 8.21409 5.44429 0.025458 -0.060411 0.075418
0.24797 9.48933 6.52795 0.018168 0.075694 -0.142662
5.06157 8.98701 2.57867 -0.025907 -0.218207 -0.012253
0.24861 6.95420 7.82750 0.022185 -0.248341 -0.004109
8.33353 5.98550 3.22792 -0.227971 -0.350490 -0.146970
9.26642 1.29530 1.82108 0.116950 0.082101 0.036357
6.16138 7.43294 9.31996 -0.145001 0.012238 0.226839
4.68857 4.57697 1.15282 0.504237 0.119475 0.244305
2.07994 0.97967 3.44709 -0.231418 0.085916 0.301020
2.39643 1.63145 1.06933 -0.156893 -0.122178 -0.068701
3.64750 3.16305 9.30544 0.160937 0.124083 -0.121589
5.60101 4.00268 6.57495 -0.145725 0.082747 -0.132846
6.04217 8.13464 1.59892 -0.004423 0.069092 0.130740
6.22019 6.61466 5.60935 -0.118611 -0.039266 0.154475
4.24728 0.42305 8.50915 -0.015195 0.046116 -0.092681
5.13511 1.65464 0.74377 -0.008647 -0.009821 0.118791
8.14464 7.58893 3.41691 0.034758 0.150597 0.090029
6.11387 2.37061 8.61578 0.115366 -0.027134 0.048552
5.35989 1.31816 6.31402 -0.037048 -0.038029 0.001973
0.51902 6.66226 9.43445 0.035468 0.042647 -0.078247
1.53386 1.38689 8.76047 0.049150 0.155980 0.046621
1.34890 4.50135 4.49827 0.087524 0.129788 -0.122855
8.78046 6.87007 7.69099 0.017467 0.023177 -0.004392
1.04170 7.94211 1.49477 0.106489 0.017174 -0.023221
7.72338 2.43420 6.55802 -0.035596 0.026642 0.114652
9.34818 2.55374 8.65640 -0.024270 0.021636 0.149172
6.86636 5.25734 2.94113 -0.229865 0.012614 -0.290765
4.97526 8.36871 4.09451 -0.100981 -0.239136 -0.069381
5.01909 8.70385 6.78052 -0.017489 0.036438 0.089490
9.82459 8.57379 5.27401 0.062843 -0.110977 0.060002
3.53944 8.84954 1.97783 0.002620 0.093260 -0.020297
5.79085 0.26995 2.80398 -0.044082 -0.050905 0.116684
0.79619 5.80401 6.75480 0.004599 -0.100212 -0.029420
9.93715 3.48266 6.22087 0.077004 0.129433 0.067759
9.09073 5.47995 4.61650 -0.051542 -0.160261 0.203970
2.68827 2.71279 5.33443 0.354794 0.220273 0.158198
9.75976 0.69161 0.34174 -0.087756 -0.060180 0.078308
3.65765 6.05271 9.45151 0.119636 0.199336 -0.204010
8.63990 8.17243 0.47307 0.007021 0.001397 -0.109149
3.19172 0.02597 5.73592 -0.136709 0.002334 0.043450
1.21710 8.33165 7.37962 -0.004045 0.105244 0.006243
5.45086 2.91921 3.15179 0.059326 0.005315 0.043906
7.71336 2.03897 1.64637 -0.109049 -0.013303 -0.036667
0.71682 0.86470 5.91498 -0.002480 0.064342 -0.245314
3.69651 4.93223 4.92587 0.026828 0.505580 0.000032
6.81697 10.02598 9.56392 -0.096731 0.010180 -0.052004
9.32048 0.13731 3.23572 -0.056132 -0.045313 -0.014040
1.56295 4.07811 0.10508 0.168809 -0.279570 -0.115287
9.30426 10.01632 7.87260 -0.076892 -0.069343 -0.018465
4.02792 5.49521 3.62147 0.148646 0.113839 -0.273214
7.21979 9.43082 5.31369 0.010980 -0.007866 -0.032801
9.40703 5.64823 1.74753 -0.036146 -0.027229 0.035590
2.56852 4.00851 4.93160 0.032371 -0.012358 -0.249572
2.82173 6.42674 8.99211 -0.126586 0.006600 0.077609
9.06434 9.11338 0.37883 -0.145822 -0.064312 -0.028947
3.17025 9.31340 5.21030 0.068569 -0.211973 -0.068953
1.99770 7.97732 6.82065 0.044415 0.004209 -0.037836
5.02701 2.63794 4.03866 0.062148 0.074371 -0.065348
7.71999 2.70774 0.86534 -0.014516 0.070961 -0.011681
0.06550 1.64950 6.00219 -0.054362 -0.083642 0.033787
6.99269 9.70604 8.52712 -0.041235 -0.029983 -0.009761
9.36393 0.89476 4.05090 0.021863 -0.033534 -0.048236
1.10440 4.61497 9.42551 0.283153 0.022486 -0.075506
8.44636 0.41661 7.49293 -0.067939 -0.023803 -0.028141
4.47255 6.48653 3.71803 -0.176646 0.103830 0.278636
7.60900 9.61656 6.31587 -0.010765 0.036364 -0.052672
0.10587 5.06345 2.10616 -0.024707 0.043079 0.030135
7.67210 0.49616 9.83034 -0.058712 -0.105977 0.029652
0.20973 9.94771 3.21281 -0.015797 0.015806 -0.068551
0.79523 4.05903 0.86549 0.142496 0.226375 0.473291
8.96147 9.16627 8.46123 -0.096746 -0.069781 0.038985
3.19786 5.64203 2.87634 -0.132176 -0.153672 0.531569
6.71879 0.17661 4.95408 0.089364 -0.021778 0.050038
8.80057 5.01002 1.07955 0.162266 -0.018856 -0.059684
3.53517 5.68133 5.61683 -0.016894 -0.182911 -0.259091
-----------------------------------------------------------------------------------
total drift: -0.038966 0.021221 0.054988
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -628.9906139176 eV
energy without entropy= -628.9351131620 energy(sigma->0) = -628.97211367
d Force = 0.1798433E+00[ 0.758E-01, 0.284E+00] d Energy = 0.1814478E+00-0.160E-02
d Force = 0.2064421E+01[ 0.178E+01, 0.235E+01] d Ewald = 0.2067350E+01-0.293E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.181448 1 .order -0.179843 -0.283924 -0.075762
(g-gl).g = 0.287E+00 g.g = 0.571E+00 gl.gl = 0.811E+00
g(Force) = 0.571E+00 g(Stress)= 0.000E+00 ortho =-0.596E-02
gamma = 0.35447
trial = 0.49912
opt step = 0.67016 (harmonic = 0.68078) maximal distance =0.05472285
next E = -629.003659 (d E = -0.19449)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 1) ---------------------------------------
eigenvalue-minimisations : 3872
total energy-change (2. order) :-0.8153519E-02 (-0.3109171E+00)
number of electron 378.9999976 magnetization
augmentation part 18.6982026 magnetization
free energy = -0.628998769708E+03 energy without entropy= -0.628943273866E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 2) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) :-0.6237877E-02 (-0.8110584E-02)
number of electron 378.9999976 magnetization
augmentation part 18.6998658 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9195
0.9195
free energy = -0.629005007585E+03 energy without entropy= -0.628949510546E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 3) ---------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) : 0.1018387E-02 (-0.2185015E-03)
number of electron 378.9999976 magnetization
augmentation part 18.6995209 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4233
1.0188 1.8278
free energy = -0.629003989198E+03 energy without entropy= -0.628948490104E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 4) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) : 0.3634619E-03 (-0.2034142E-03)
number of electron 378.9999976 magnetization
augmentation part 18.6992246 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2462
1.9639 0.8873 0.8873
free energy = -0.629003625736E+03 energy without entropy= -0.628948123624E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 5) ---------------------------------------
eigenvalue-minimisations : 4824
total energy-change (2. order) : 0.9761643E-05 (-0.3993746E-04)
number of electron 378.9999976 magnetization
augmentation part 18.6995160 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2688
2.3010 1.0074 1.0074 0.7594
free energy = -0.629003615974E+03 energy without entropy= -0.628948113671E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 6) ---------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) : 0.1500364E-05 (-0.1465373E-04)
number of electron 378.9999976 magnetization
augmentation part 18.6994634 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2446
2.3492 0.9992 0.9992 0.9376 0.9376
free energy = -0.629003614474E+03 energy without entropy= -0.628948112169E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 7) ---------------------------------------
eigenvalue-minimisations : 2840
total energy-change (2. order) : 0.3335314E-05 (-0.1615214E-05)
number of electron 378.9999976 magnetization
augmentation part 18.6994634 magnetization
free energy = -0.629003611139E+03 energy without entropy= -0.628948108510E+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 -86.2794 7 -86.3072 8 -86.3371 9 -86.4451 10 -86.9692
11 -86.9816 12 -86.2056 13 -86.5159 14 -85.8750 15 -86.5695
16 -86.4292 17 -86.2320 18 -86.6837 19 -85.8744 20 -86.6486
21 -85.8897 22 -87.0115 23 -86.7337 24 -86.5667 25 -86.2701
26 -73.1083 27 -72.7337 28 -72.6951 29 -72.3909 30 -72.2232
31 -72.8480 32 -72.6626 33 -73.0444 34 -72.8731 35 -72.5582
36 -72.5009 37 -72.5629 38 -72.9847 39 -72.6331 40 -72.7461
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46 -72.5019 47 -72.9649 48 -73.0372 49 -72.2402 50 -72.6397
51 -72.9498 52 -72.8698 53 -72.7300 54 -72.7501 55 -73.0725
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86 -34.2175 87 -34.3872 88 -34.4004 89 -34.3293 90 -34.3657
91 -33.7452 92 -34.1661 93 -34.1087 94 -35.4301
E-fermi : 4.3493 XC(G=0): -9.0595 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 -3999.17970 -4109.95157 -3751.93061 286.81154 -262.28946 250.98032
Hartree 2771.75213 2547.97543 2827.73108 -37.25202 -174.49074 76.98001
E(xc) -1642.23747 -1641.78801 -1642.19448 0.24686 -0.43485 0.63382
Local -4039.10907 -3652.43351 -4296.48067 -220.77373 424.13381 -302.24200
n-local -104.20886 -101.87347 -99.84798 14.30391 -1.72869 -0.80661
augment 90.71897 88.91478 86.70331 -2.89650 -0.72079 -1.18821
Kinetic 6451.09035 6398.05655 6402.49639 -50.35891 14.59477 -33.92929
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 6.2040185 6.2778528 3.8547047 -9.9188334 -0.9359627 -9.5719611
in kB 9.4776910 9.5904854 5.8887155 -15.1527010 -1.4298418 -14.6227947
external PRESSURE = 8.3189640 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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0.517E+02 -.658E+02 -.425E+02 -.512E+02 0.645E+02 0.428E+02 -.207E+00 0.977E+00 -.378E+00 0.733E-02 -.249E-02 0.298E-02
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0.399E+02 -.474E+02 0.679E+02 -.376E+02 0.478E+02 -.721E+02 -.210E+01 -.234E+00 0.396E+01 -.293E-02 -.308E-02 0.390E-03
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0.352E+02 -.647E+01 -.364E+02 -.392E+02 0.664E+01 0.408E+02 0.413E+01 0.481E-01 -.394E+01 0.192E-02 -.927E-03 0.468E-03
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0.447E+02 -.149E+02 0.354E+02 -.486E+02 0.154E+02 -.383E+02 0.366E+01 -.664E+00 0.335E+01 0.423E-03 -.782E-03 0.592E-03
0.343E+01 -.442E+02 0.179E+02 -.579E+01 0.487E+02 -.197E+02 0.247E+01 -.460E+01 0.179E+01 -.913E-03 0.926E-03 -.594E-03
0.219E+02 0.356E+02 0.291E+02 -.247E+02 -.387E+02 -.324E+02 0.294E+01 0.305E+01 0.323E+01 -.353E-03 -.525E-03 0.552E-03
0.154E+02 -.544E+02 -.520E+02 -.163E+02 0.589E+02 0.562E+02 0.893E+00 -.482E+01 -.456E+01 -.332E-03 -.388E-03 -.911E-03
-----------------------------------------------------------------------------------------------
0.689E+02 -.116E+03 -.358E+02 0.149E-12 0.355E-13 -.782E-13 -.689E+02 0.116E+03 0.358E+02 -.473E-01 -.575E-02 -.129E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10620 6.44464 8.62772 0.048667 0.016998 -0.154734
7.97967 5.43740 8.31827 -0.078489 -0.004014 -0.004087
3.41959 4.55366 0.12217 -0.013851 0.008946 -0.842521
2.14692 8.22955 2.71320 -0.088603 0.004144 -0.105644
6.93733 8.40081 0.24879 -0.037108 0.002360 0.130112
6.23999 5.49923 6.83989 -0.062661 0.026441 -0.026585
2.14026 1.19677 5.08102 0.149719 -0.137871 0.202202
5.34587 4.57469 2.70045 0.148136 0.052075 0.188466
5.47249 1.09219 9.43043 0.058780 -0.106797 -0.230292
0.16298 4.90128 5.52199 -0.422281 0.276085 -0.423507
4.41613 0.09480 6.89707 -0.119040 -0.080084 0.034750
2.26229 2.42040 9.79851 -0.445089 0.076290 -0.066557
10.08226 1.11337 8.93612 -0.182829 0.159866 0.088909
8.59904 8.92965 4.23473 -0.177131 -0.328807 -0.264205
6.03914 1.71908 2.10611 0.092103 0.058957 0.064332
9.97903 7.10750 0.73588 -0.077645 -0.194179 0.072385
8.77619 3.43400 7.38947 0.164353 -0.049784 0.113948
6.16453 2.54216 7.00451 -0.025432 0.057994 -0.027189
1.44714 2.09745 2.35401 0.080705 0.017232 0.148905
5.88842 8.21443 5.44462 0.051940 -0.077999 0.105043
0.24782 9.48997 6.52725 0.013398 0.029312 -0.147758
5.06086 8.98909 2.58000 0.014541 -0.341988 -0.031675
0.24963 6.95440 7.82545 -0.025280 -0.283538 0.083970
8.33298 5.98459 3.22637 -0.276732 -0.410749 -0.194321
9.26621 1.29609 1.82098 0.113249 0.059568 0.054381
6.15719 7.43200 9.32357 -0.108845 0.030577 0.209673
4.68011 4.57777 1.14951 0.863496 0.092526 0.549019
2.07737 0.98137 3.44956 -0.208653 0.109346 0.252409
2.39285 1.63094 1.06782 -0.099967 -0.168486 -0.078783
3.64565 3.16030 9.30321 0.321887 0.151818 -0.162174
5.60120 4.00278 6.57486 -0.167509 0.094111 -0.133697
6.04289 8.13545 1.59995 -0.028442 0.104368 0.155020
6.21850 6.61511 5.61118 -0.119318 -0.048680 0.152272
4.24695 0.42366 8.50973 -0.017109 0.046137 -0.123360
5.13375 1.65367 0.74235 -0.006447 0.023817 0.223410
8.14522 7.58466 3.41678 0.036929 0.365983 0.144157
6.11742 2.36861 8.61548 0.086470 -0.016279 0.088543
5.36096 1.31855 6.31486 -0.070232 -0.055370 -0.015256
0.51990 6.66205 9.43533 0.023429 0.051141 -0.170799
1.53095 1.38591 8.75884 0.144807 0.196504 0.088203
1.34992 4.50245 4.49681 0.087123 0.063779 -0.114951
8.77938 6.87025 7.69095 0.080987 0.033892 -0.008368
1.04146 7.94155 1.49312 0.172877 0.057307 0.043385
7.72282 2.43272 6.55973 -0.009653 0.043176 0.101462
9.34811 2.55530 8.65946 -0.005900 -0.039647 0.142397
6.86462 5.25647 2.93646 -0.291752 -0.008227 -0.311995
4.97454 8.36664 4.09586 -0.113729 -0.194137 -0.138210
5.01887 8.70430 6.78037 -0.024777 0.055783 0.103599
9.82384 8.57200 5.27234 0.135620 -0.090818 0.149494
3.54034 8.85043 1.97779 -0.029820 0.097564 -0.014988
5.78998 0.27011 2.80447 -0.036586 -0.027686 0.142218
0.79683 5.80194 6.75400 0.007711 -0.052772 -0.005876
9.93758 3.48366 6.22299 0.078197 0.096333 0.051989
9.08769 5.48114 4.61285 0.141753 -0.283758 0.398685
2.69540 2.71308 5.34137 0.300449 0.293755 0.117052
9.75751 0.69058 0.34187 -0.081364 -0.067127 0.092229
3.65666 6.05508 9.44945 0.116485 0.151737 -0.222345
8.63921 8.17074 0.47228 0.016876 0.056116 -0.118759
3.19044 0.02342 5.73573 -0.162734 0.146755 0.065852
1.21825 8.33179 7.38002 -0.056545 0.133788 -0.005184
5.45102 2.92112 3.15183 0.018564 -0.091094 0.039875
7.71267 2.03933 1.64606 -0.127896 -0.023883 -0.031116
0.71521 0.86405 5.91167 0.009719 0.112507 -0.238289
3.69304 4.93039 4.92204 0.132772 0.706455 0.173588
6.81639 10.02497 9.56416 -0.106257 0.020791 -0.069840
9.31995 0.13569 3.23581 -0.038778 0.015558 -0.048358
1.56810 4.07811 0.10492 0.284184 -0.277061 -0.101715
9.30308 10.01602 7.87312 -0.068693 -0.091112 -0.045068
4.02852 5.49640 3.62224 0.166914 0.163311 -0.311466
7.22028 9.42986 5.31410 0.002376 0.049169 -0.029184
9.40717 5.64758 1.74858 -0.007558 -0.008907 -0.012550
2.56920 4.00782 4.93029 -0.009438 -0.060156 -0.229543
2.81726 6.42899 8.99163 -0.047667 -0.041203 0.120022
9.06360 9.11296 0.37812 -0.161826 -0.099825 -0.023443
3.17085 9.31313 5.20950 0.062339 -0.263421 -0.102601
1.99745 7.97769 6.82061 0.078585 -0.004435 -0.059029
5.02614 2.64080 4.04055 0.089904 0.092783 -0.128648
7.71931 2.70865 0.86537 -0.014255 0.068997 -0.007775
0.06409 1.64911 6.00256 -0.044416 -0.096883 0.032772
6.99226 9.70558 8.52682 -0.046515 -0.024458 0.000147
9.36434 0.89484 4.05010 0.020533 -0.049351 -0.053205
1.11266 4.61547 9.42582 0.255912 0.045845 -0.091705
8.44558 0.41663 7.49228 -0.062899 -0.027109 -0.018709
4.47224 6.49104 3.71950 -0.210711 0.007637 0.266314
7.61030 9.61820 6.31666 -0.027594 0.020117 -0.084837
0.10699 5.06364 2.10614 -0.028882 0.043376 0.034002
7.67120 0.49511 9.83051 -0.050038 -0.102097 0.031196
0.20992 9.94769 3.21159 -0.023253 0.014463 -0.065903
0.80920 4.06724 0.87143 0.076094 0.213907 0.497060
8.96062 9.16537 8.46211 -0.092893 -0.057103 0.023641
3.19876 5.63767 2.87913 -0.174292 -0.113587 0.482511
6.71939 0.17745 4.95445 0.108774 -0.059910 0.062006
8.80281 5.00983 1.07900 0.156083 -0.029054 -0.066415
3.53325 5.68387 5.61549 0.001975 -0.328051 -0.358387
-----------------------------------------------------------------------------------
total drift: -0.029677 0.011807 0.053432
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.0036111386 eV
energy without entropy= -628.9481085100 energy(sigma->0) = -628.98511026
d Force = 0.1289821E-01[-0.166E-03, 0.260E-01] d Energy = 0.1299722E-01-0.990E-04
d Force = 0.5763316E+00[ 0.542E+00, 0.611E+00] d Ewald = 0.5764594E+00-0.128E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.1030934E+00 (-0.2558439E+01)
number of electron 378.9999977 magnetization
augmentation part 18.7018919 magnetization
free energy = -0.629106707849E+03 energy without entropy= -0.629051211329E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 2) ---------------------------------------
eigenvalue-minimisations : 4528
total energy-change (2. order) :-0.4491112E-01 (-0.5644425E-01)
number of electron 378.9999977 magnetization
augmentation part 18.7063350 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8803
0.8803
free energy = -0.629151618968E+03 energy without entropy= -0.629096128338E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 3) ---------------------------------------
eigenvalue-minimisations : 4544
total energy-change (2. order) : 0.4554016E-02 (-0.1525236E-02)
number of electron 378.9999977 magnetization
augmentation part 18.7039191 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3356
1.0695 1.6018
free energy = -0.629147064951E+03 energy without entropy= -0.629091573864E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 4) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) : 0.1752885E-02 (-0.9475403E-03)
number of electron 378.9999977 magnetization
augmentation part 18.7009039 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2902
2.0486 0.9110 0.9110
free energy = -0.629145312066E+03 energy without entropy= -0.629089815619E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 5) ---------------------------------------
eigenvalue-minimisations : 4528
total energy-change (2. order) :-0.8743110E-04 (-0.2221623E-03)
number of electron 378.9999977 magnetization
augmentation part 18.7016619 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2730
2.2782 0.9856 0.9856 0.8426
free energy = -0.629145399497E+03 energy without entropy= -0.629089904174E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 6) ---------------------------------------
eigenvalue-minimisations : 4424
total energy-change (2. order) : 0.1026831E-04 (-0.7850697E-04)
number of electron 378.9999977 magnetization
augmentation part 18.7018581 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2745
2.3101 1.0743 1.0743 0.9568 0.9568
free energy = -0.629145389229E+03 energy without entropy= -0.629089895241E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 7) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) : 0.1127050E-04 (-0.7926371E-05)
number of electron 378.9999977 magnetization
augmentation part 18.7021608 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3325
2.5713 1.3512 1.3512 0.9583 0.9583 0.8048
free energy = -0.629145377958E+03 energy without entropy= -0.629089883664E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 8) ---------------------------------------
eigenvalue-minimisations : 3696
total energy-change (2. order) : 0.9248288E-06 (-0.2927051E-05)
number of electron 378.9999977 magnetization
augmentation part 18.7021608 magnetization
free energy = -0.629145377034E+03 energy without entropy= -0.629089882726E+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 -86.2629 7 -86.3180 8 -86.2918 9 -86.4414 10 -86.9859
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16 -86.4789 17 -86.2423 18 -86.6912 19 -85.8842 20 -86.6589
21 -85.8735 22 -86.9820 23 -86.7212 24 -86.6759 25 -86.2634
26 -73.1072 27 -72.7890 28 -72.7126 29 -72.3934 30 -72.2473
31 -72.8575 32 -72.6625 33 -73.0631 34 -72.8751 35 -72.5137
36 -72.5283 37 -72.5640 38 -72.9677 39 -72.6362 40 -72.7627
41 -72.8507 42 -72.2200 43 -72.6583 44 -72.5976 45 -72.6054
46 -72.5472 47 -72.9574 48 -73.0401 49 -72.1988 50 -72.6270
51 -72.9126 52 -72.8467 53 -72.7179 54 -72.8293 55 -73.0787
56 -72.9974 57 -65.4753 58 -64.8529 59 -65.0119 60 -64.8563
61 -64.7278 62 -65.2261 63 -64.6062 64 -64.7361 65 -49.9952
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81 -34.4577 82 -34.1305 83 -34.5122 84 -33.9922 85 -34.3738
86 -34.2994 87 -34.3893 88 -34.3718 89 -34.2423 90 -34.3391
91 -33.8077 92 -34.1543 93 -34.1836 94 -35.5435
E-fermi : 4.3324 XC(G=0): -9.0596 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 -4005.29822 -4115.92168 -3747.26092 292.20129 -259.52750 261.96709
Hartree 2769.43377 2545.71304 2824.99979 -29.25310 -175.99364 81.25723
E(xc) -1642.20098 -1641.76654 -1642.16698 0.26633 -0.44212 0.62853
Local -4031.25338 -3644.68374 -4297.26647 -235.10458 423.86814 -316.96266
n-local -104.75682 -102.16410 -99.84616 13.87931 -1.33271 -0.53029
augment 90.81049 88.98273 86.70906 -2.86503 -0.74484 -1.23899
Kinetic 6451.65665 6397.90665 6401.46073 -49.82451 13.59792 -34.21761
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.7691720 5.4440277 4.0067069 -10.7002790 -0.5747535 -9.0967011
in kB 8.8133891 8.3166760 6.1209247 -16.3464917 -0.8780335 -13.8967545
external PRESSURE = 7.7503299 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
-----------------------------------------------------------------------------------------------
0.489E+02 0.420E+02 0.410E+02 -.486E+02 -.434E+02 -.458E+02 -.368E+00 0.149E+01 0.484E+01 0.101E-02 -.260E-02 0.302E-04
0.337E+02 0.590E+02 -.941E+02 -.379E+02 -.633E+02 0.971E+02 0.417E+01 0.421E+01 -.305E+01 0.505E-03 -.773E-03 0.373E-03
0.611E+02 -.824E+02 -.254E+02 -.632E+02 0.827E+02 0.234E+02 0.186E+01 -.220E+00 0.125E+01 -.153E-02 -.780E-03 0.183E-03
0.279E+02 0.587E+02 -.805E+02 -.290E+02 -.608E+02 0.897E+02 0.107E+01 0.216E+01 -.928E+01 -.254E-02 -.191E-02 0.113E-03
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-----------------------------------------------------------------------------------------------
0.646E+02 -.118E+03 -.378E+02 0.345E-12 0.199E-12 0.234E-12 -.647E+02 0.118E+03 0.378E+02 0.631E-04 0.102E-01 0.941E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.11308 6.43899 8.62192 -0.080557 0.153364 0.019791
7.97526 5.44038 8.31886 -0.035380 -0.060766 -0.042748
3.44290 4.54964 0.10583 -0.240955 0.109373 -0.758919
2.14647 8.23014 2.71138 -0.026359 0.019927 -0.091559
6.93570 8.39984 0.25033 -0.088316 0.023746 0.165058
6.23062 5.50266 6.84569 0.046869 -0.094358 -0.099469
2.14640 1.20380 5.08787 0.064973 0.003174 0.222319
5.33749 4.57358 2.69665 0.259788 -0.011175 0.327599
5.47361 1.08988 9.42584 -0.036638 -0.005815 0.052527
0.15652 4.90446 5.51116 -0.034702 0.062029 -0.104480
4.41150 0.09504 6.89627 -0.043611 -0.039125 0.034069
2.25621 2.42194 9.79341 -0.144169 0.017423 0.039662
10.07698 1.11268 8.94060 -0.123650 0.073920 0.023778
8.59704 8.92140 4.22911 -0.000928 -0.033933 0.030983
6.03988 1.71610 2.10707 -0.008876 0.107204 0.090256
9.97762 7.10363 0.73743 0.028555 -0.042437 -0.036729
8.78018 3.42991 7.39527 0.057309 0.054995 0.085015
6.16227 2.54584 7.00510 -0.026993 -0.000654 -0.018332
1.45181 2.09812 2.35398 0.015131 0.038880 0.164442
5.88845 8.21316 5.44803 -0.019197 0.013232 0.019892
0.24784 9.49211 6.52193 0.008440 -0.030598 -0.056330
5.05971 8.98476 2.58207 0.014743 -0.143071 0.043053
0.25118 6.94755 7.82319 -0.006205 -0.087062 0.000473
8.32467 5.97205 3.21802 -0.317963 -0.061734 0.029784
9.26866 1.29933 1.82216 -0.016516 0.050656 0.105797
6.14535 7.43077 9.33675 -0.075975 0.014131 0.130001
4.68407 4.58186 1.15650 0.710272 0.072879 0.157955
2.06644 0.98785 3.46139 -0.112636 0.146510 0.082406
2.38256 1.62551 1.06253 -0.044659 -0.172956 -0.104201
3.64995 3.15828 9.29423 0.310541 0.003223 -0.197809
5.59732 4.00541 6.57123 -0.152489 0.030977 -0.084047
6.04370 8.13990 1.60616 0.104904 0.017189 0.035079
6.21179 6.61482 5.61905 -0.082540 -0.007961 0.053321
4.24580 0.42617 8.50781 -0.049685 0.039485 -0.116380
5.13067 1.65218 0.74504 0.035326 -0.041163 0.019065
8.14743 7.58486 3.42023 -0.036703 -0.272136 -0.087137
6.12730 2.36387 8.61710 0.035738 0.051628 0.042774
5.36146 1.31798 6.31629 -0.096930 -0.043725 -0.003438
0.52239 6.66293 9.43282 -0.005670 0.002369 -0.031164
1.52842 1.38885 8.75757 0.006092 0.115273 0.012389
1.35438 4.50646 4.49070 -0.112670 -0.030769 -0.081977
8.77914 6.87152 7.69067 0.084279 -0.009824 0.001894
1.04539 7.94181 1.49069 0.048460 -0.018417 -0.024058
7.72137 2.43064 6.56603 0.081326 0.100416 0.082611
9.34782 2.55762 8.66973 -0.004099 -0.054341 0.127351
6.85335 5.25438 2.91834 0.011661 0.121201 -0.213147
4.97007 8.35720 4.09522 -0.027039 -0.155118 0.004523
5.01776 8.70670 6.78272 -0.018549 0.019806 0.076080
9.82573 8.56580 5.27258 0.032870 -0.045055 0.046792
3.54153 8.85487 1.97732 -0.118674 0.064692 -0.007480
5.78716 0.26974 2.80917 -0.051897 -0.080374 0.151115
0.79841 5.79613 6.75214 -0.038751 -0.018021 -0.068928
9.94053 3.48831 6.22890 0.070476 0.105502 -0.012701
9.08477 5.47639 4.61523 -0.177917 -0.145899 0.037900
2.71850 2.72127 5.35934 0.102298 0.045629 -0.007577
9.75055 0.68662 0.34452 -0.033180 -0.058704 0.040575
3.65753 6.06411 9.43927 0.096201 -0.021522 -0.172560
8.63815 8.16853 0.46754 -0.019062 -0.089227 -0.064463
3.18348 0.02168 5.73701 -0.033535 -0.142982 -0.013083
1.21926 8.33552 7.38075 -0.044839 -0.010856 -0.049574
5.45185 2.92289 3.15294 0.025471 -0.105138 -0.037939
7.70790 2.03949 1.64459 0.050753 -0.016694 -0.057769
0.71199 0.86554 5.89838 -0.018549 0.071915 -0.090628
3.68898 4.94460 4.91825 0.186948 -0.031419 -0.251297
6.81238 10.02332 9.56289 -0.053163 -0.071519 -0.040864
9.31782 0.13258 3.23475 -0.001112 0.051223 -0.091927
1.58652 4.07097 0.10197 -0.020032 0.088151 0.219500
9.29878 10.01305 7.87309 -0.000546 -0.017283 -0.061460
4.03410 5.50316 3.61590 0.121527 0.139240 0.137265
7.22138 9.42905 5.31423 0.018815 -0.006534 -0.025156
9.40730 5.64596 1.75050 0.028107 -0.024330 -0.051788
2.57041 4.00479 4.92157 0.238315 0.244358 -0.069945
2.80637 6.43280 8.99368 0.066493 -0.077350 0.150512
9.05785 9.10949 0.37597 -0.090831 0.000798 -0.028449
3.17375 9.30578 5.20513 0.036803 0.024214 0.035426
1.99894 7.97838 6.81901 0.003521 0.037198 -0.005347
5.02656 2.64936 4.04132 0.061929 0.042416 -0.061692
7.71749 2.71238 0.86522 -0.034336 0.025403 0.033976
0.05992 1.64576 6.00420 -0.059781 -0.039681 0.009490
6.99012 9.70395 8.52618 -0.042758 -0.032256 -0.007241
9.36575 0.89375 4.04702 0.010337 -0.076986 -0.034262
1.13706 4.61772 9.42414 0.209395 0.022553 -0.032933
8.44228 0.41597 7.49040 -0.047539 -0.045352 0.005613
4.46614 6.50098 3.72953 -0.194205 -0.023351 0.131229
7.61239 9.62226 6.31616 -0.028742 -0.013374 -0.106011
0.10865 5.06518 2.10696 -0.011666 0.029777 0.062312
7.66798 0.49022 9.83166 -0.037736 -0.077103 0.030376
0.20973 9.94803 3.20727 -0.048044 0.008655 -0.053544
0.84129 4.09045 0.89703 0.298360 0.161800 0.150085
8.95640 9.16196 8.46462 -0.066177 -0.018766 -0.032607
3.19622 5.62535 2.89756 -0.334387 0.008258 0.179045
6.72348 0.17773 4.95686 0.078336 -0.040068 0.029422
8.81166 5.00866 1.07610 0.115075 -0.076048 -0.106265
3.52915 5.68090 5.60337 -0.098310 0.188243 0.064838
-----------------------------------------------------------------------------------
total drift: -0.041287 0.054280 0.016675
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.1453770335 eV
energy without entropy= -629.0898827258 energy(sigma->0) = -629.12687893
d Force = 0.1413865E+00[ 0.768E-01, 0.206E+00] d Energy = 0.1417659E+00-0.379E-03
d Force = 0.7417690E+01[ 0.744E+01, 0.739E+01] d Ewald = 0.7418884E+01-0.119E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.141766 1 .order -0.141386 -0.206019 -0.076754
(g-gl).g = 0.395E+00 g.g = 0.387E+00 gl.gl = 0.571E+00
g(Force) = 0.387E+00 g(Stress)= 0.000E+00 ortho =-0.968E-03
gamma = 0.69203
trial = 0.53333
opt step = 0.84145 (harmonic = 0.85001) maximal distance =0.05063780
next E = -629.167621 (d E = -0.16401)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 1) ---------------------------------------
eigenvalue-minimisations : 3856
total energy-change (2. order) :-0.9427041E-02 (-0.8549513E+00)
number of electron 379.0000000 magnetization
augmentation part 18.7027228 magnetization
free energy = -0.629154804999E+03 energy without entropy= -0.629099315391E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 2) ---------------------------------------
eigenvalue-minimisations : 4528
total energy-change (2. order) :-0.1489118E-01 (-0.1875390E-01)
number of electron 379.0000000 magnetization
augmentation part 18.7043618 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8841
0.8841
free energy = -0.629169696175E+03 energy without entropy= -0.629114210574E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 3) ---------------------------------------
eigenvalue-minimisations : 4544
total energy-change (2. order) : 0.1535289E-02 (-0.5045733E-03)
number of electron 379.0000000 magnetization
augmentation part 18.7036471 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3375
1.0728 1.6023
free energy = -0.629168160886E+03 energy without entropy= -0.629112674982E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 4) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) : 0.5884319E-03 (-0.3083970E-03)
number of electron 379.0000000 magnetization
augmentation part 18.7023016 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2971
2.0531 0.9191 0.9191
free energy = -0.629167572454E+03 energy without entropy= -0.629112083417E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 5) ---------------------------------------
eigenvalue-minimisations : 4520
total energy-change (2. order) :-0.3093861E-04 (-0.7408111E-04)
number of electron 379.0000000 magnetization
augmentation part 18.7026427 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2764
2.2816 0.9927 0.9927 0.8388
free energy = -0.629167603393E+03 energy without entropy= -0.629112115090E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 6) ---------------------------------------
eigenvalue-minimisations : 4424
total energy-change (2. order) : 0.2696463E-05 (-0.2531522E-04)
number of electron 379.0000000 magnetization
augmentation part 18.7027456 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2759
2.3120 1.0798 1.0798 0.9540 0.9540
free energy = -0.629167600696E+03 energy without entropy= -0.629112113199E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 7) ---------------------------------------
eigenvalue-minimisations : 2984
total energy-change (2. order) : 0.4310754E-05 (-0.2297180E-05)
number of electron 379.0000000 magnetization
augmentation part 18.7027456 magnetization
free energy = -0.629167596386E+03 energy without entropy= -0.629112108723E+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 -86.8534 2 -84.9036 3 -86.6650 4 -86.0518 5 -86.4819
6 -86.2541 7 -86.3235 8 -86.2650 9 -86.4385 10 -86.9966
11 -86.9818 12 -86.2220 13 -86.5424 14 -85.8401 15 -86.5274
16 -86.5083 17 -86.2493 18 -86.6956 19 -85.8901 20 -86.6649
21 -85.8643 22 -86.9647 23 -86.7148 24 -86.7399 25 -86.2595
26 -73.1048 27 -72.8198 28 -72.7203 29 -72.3940 30 -72.2613
31 -72.8644 32 -72.6619 33 -73.0730 34 -72.8753 35 -72.4876
36 -72.5436 37 -72.5646 38 -72.9568 39 -72.6384 40 -72.7719
41 -72.8605 42 -72.2156 43 -72.6638 44 -72.5917 45 -72.6219
46 -72.5735 47 -72.9542 48 -73.0410 49 -72.1754 50 -72.6191
51 -72.8906 52 -72.8336 53 -72.7102 54 -72.8758 55 -73.0834
56 -73.0006 57 -65.4732 58 -64.8627 59 -65.0238 60 -64.8326
61 -64.7141 62 -65.2164 63 -64.6007 64 -64.6822 65 -49.9913
66 -50.1815 67 -50.0722 68 -49.9795 69 -50.6682 70 -49.8557
71 -50.1792 72 -30.3847 73 -36.2099 74 -35.7122 75 -35.9896
76 -35.8253 77 -35.6680 78 -36.0060 79 -35.6037 80 -34.5024
81 -34.4393 82 -34.1283 83 -34.5003 84 -33.9772 85 -34.3608
86 -34.3476 87 -34.3904 88 -34.3553 89 -34.1901 90 -34.3240
91 -33.8441 92 -34.1474 93 -34.2280 94 -35.6179
E-fermi : 4.3226 XC(G=0): -9.0598 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2803 2.00000
2 -18.1375 2.00000
3 -17.9741 2.00000
4 -17.7634 2.00000
5 -17.6717 2.00000
6 -17.5905 2.00000
7 -17.4610 2.00000
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10 -17.2540 2.00000
11 -17.1783 2.00000
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14 -17.0010 2.00000
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21 -16.5695 2.00000
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24 -16.4001 2.00000
25 -16.3727 2.00000
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55 -6.4023 2.00000
56 -6.2861 2.00000
57 -6.1764 2.00000
58 -5.8703 2.00000
59 -5.7982 2.00000
60 -5.5923 2.00000
61 -5.4842 2.00000
62 -5.4181 2.00000
63 -5.2027 2.00000
64 -5.0337 2.00000
65 -4.9429 2.00000
66 -4.8487 2.00000
67 -4.8231 2.00000
68 -4.7214 2.00000
69 -4.6735 2.00000
70 -4.5403 2.00000
71 -4.4805 2.00000
72 -4.3837 2.00000
73 -4.3744 2.00000
74 -4.1991 2.00000
75 -4.1631 2.00000
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78 -3.9618 2.00000
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80 -3.7942 2.00000
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92 -3.1400 2.00000
93 -3.1087 2.00000
94 -2.9775 2.00000
95 -2.8910 2.00000
96 -2.8808 2.00000
97 -2.7783 2.00000
98 -2.7562 2.00000
99 -2.6417 2.00000
100 -2.6351 2.00000
101 -2.5823 2.00000
102 -2.5513 2.00000
103 -2.4730 2.00000
104 -2.4618 2.00000
105 -2.3607 2.00000
106 -2.2804 2.00000
107 -2.2421 2.00000
108 -2.1957 2.00000
109 -2.1168 2.00000
110 -2.1103 2.00000
111 -2.0842 2.00000
112 -1.8990 2.00000
113 -1.8452 2.00000
114 -1.8035 2.00000
115 -1.7542 2.00000
116 -1.7216 2.00000
117 -1.6734 2.00000
118 -1.6307 2.00000
119 -1.6197 2.00000
120 -1.5267 2.00000
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122 -1.3948 2.00000
123 -1.3736 2.00000
124 -1.3377 2.00000
125 -1.2885 2.00000
126 -1.2797 2.00000
127 -1.2427 2.00000
128 -1.1794 2.00000
129 -1.0315 2.00000
130 -1.0259 2.00000
131 -0.9907 2.00000
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133 -0.9535 2.00000
134 -0.8883 2.00000
135 -0.8442 2.00000
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138 -0.6990 2.00000
139 -0.6873 2.00000
140 -0.6547 2.00000
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145 -0.4494 2.00000
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147 -0.3698 2.00000
148 -0.3339 2.00000
149 -0.3188 2.00000
150 -0.3063 2.00000
151 -0.2678 2.00000
152 -0.2233 2.00000
153 -0.1741 2.00000
154 -0.1310 2.00000
155 -0.0639 2.00000
156 -0.0204 2.00000
157 -0.0144 2.00000
158 0.0417 2.00000
159 0.1144 2.00000
160 0.1512 2.00000
161 0.1813 2.00000
162 0.2017 2.00000
163 0.2497 2.00000
164 0.2786 2.00000
165 0.3487 2.00000
166 0.3935 2.00000
167 0.4416 2.00000
168 0.5052 2.00000
169 0.5552 2.00000
170 0.6216 2.00000
171 0.6584 2.00000
172 0.6896 2.00000
173 0.7598 2.00000
174 0.8198 2.00000
175 0.9327 2.00000
176 0.9545 2.00000
177 0.9878 2.00000
178 1.0992 2.00000
179 1.2306 2.00000
180 1.3765 2.00000
181 1.4948 2.00000
182 1.5572 2.00000
183 1.6466 2.00000
184 1.8723 2.00000
185 1.9334 2.00000
186 2.3369 2.00000
187 2.6749 2.00000
188 3.0869 2.00000
189 3.5123 2.00000
190 4.3242 0.98640
191 5.0516 -0.00000
192 6.0596 -0.00000
193 6.2277 -0.00000
194 6.5403 -0.00000
195 6.9852 -0.00000
196 7.1061 -0.00000
197 7.1760 -0.00000
198 7.2856 -0.00000
199 7.4561 -0.00000
200 7.5446 -0.00000
201 7.7733 -0.00000
202 7.9308 -0.00000
203 8.0264 -0.00000
204 8.0609 -0.00000
205 8.2346 -0.00000
206 8.2707 -0.00000
207 8.3524 -0.00000
208 8.4454 -0.00000
209 8.4827 -0.00000
210 8.6389 -0.00000
211 8.6771 -0.00000
212 8.7793 -0.00000
213 8.8085 -0.00000
214 8.8880 -0.00000
215 8.9222 -0.00000
216 8.9863 -0.00000
217 9.0247 -0.00000
218 9.0851 -0.00000
219 9.1668 -0.00000
220 9.2843 -0.00000
221 9.3273 -0.00000
222 9.3913 -0.00000
223 9.4484 -0.00000
224 9.5414 -0.00000
225 9.5902 -0.00000
226 9.6139 -0.00000
227 9.7258 0.00000
228 9.7647 0.00000
229 9.9145 0.00000
230 9.9299 0.00000
231 9.9752 0.00000
232 10.0054 0.00000
233 10.0624 0.00000
234 10.1097 0.00000
235 10.1736 0.00000
236 10.1995 0.00000
237 10.3170 0.00000
238 10.3223 0.00000
239 10.4119 0.00000
240 10.4737 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2526 2.00000
2 -18.1720 2.00000
3 -17.9727 2.00000
4 -17.7814 2.00000
5 -17.6453 2.00000
6 -17.6104 2.00000
7 -17.4237 2.00000
8 -17.4004 2.00000
9 -17.2913 2.00000
10 -17.2536 2.00000
11 -17.2332 2.00000
12 -17.0868 2.00000
13 -17.0404 2.00000
14 -16.9817 2.00000
15 -16.8734 2.00000
16 -16.8357 2.00000
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18 -16.7063 2.00000
19 -16.6580 2.00000
20 -16.6395 2.00000
21 -16.5660 2.00000
22 -16.5483 2.00000
23 -16.5033 2.00000
24 -16.4357 2.00000
25 -16.3818 2.00000
26 -16.3083 2.00000
27 -16.2744 2.00000
28 -16.2350 2.00000
29 -16.2119 2.00000
30 -16.1765 2.00000
31 -15.9326 2.00000
32 -13.8308 2.00000
33 -13.4995 2.00000
34 -13.4351 2.00000
35 -13.2197 2.00000
36 -13.0275 2.00000
37 -12.9638 2.00000
38 -12.6672 2.00000
39 -12.6367 2.00000
40 -10.0537 2.00000
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44 -9.2286 2.00000
45 -9.1331 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
18.815 26.253 0.005 0.016 0.000 0.010 0.031 0.001
26.253 36.636 0.008 0.023 0.000 0.014 0.044 0.001
0.005 0.008 4.234 -0.003 -0.001 7.893 -0.005 -0.001
0.016 0.023 -0.003 4.227 0.002 -0.005 7.879 0.004
0.000 0.000 -0.001 0.002 4.231 -0.001 0.004 7.887
0.010 0.014 7.893 -0.005 -0.001 14.724 -0.010 -0.002
0.031 0.044 -0.005 7.879 0.004 -0.010 14.700 0.007
0.001 0.001 -0.001 0.004 7.887 -0.002 0.007 14.714
total augmentation occupancy for first ion, spin component: 1
8.728 -4.258 1.257 2.210 0.556 -0.508 -0.783 -0.250
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1.257 -0.920 3.099 1.276 1.817 -0.926 -0.403 -0.662
2.210 -1.643 1.276 3.795 -0.454 -0.403 -0.986 0.085
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-0.250 0.168 -0.662 0.085 -1.594 0.239 -0.010 0.517
------------------------ 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 -4008.86629 -4119.45661 -3744.46616 295.38353 -257.82982 268.22937
Hartree 2767.98971 2544.40693 2823.49073 -24.62812 -176.85039 83.69853
E(xc) -1642.17000 -1641.74622 -1642.14226 0.27824 -0.44659 0.62518
Local -4026.55586 -3640.13998 -4297.88645 -243.44188 423.63479 -325.36422
n-local -105.01620 -102.25045 -99.78774 13.63341 -1.09664 -0.37756
augment 90.85195 89.01183 86.70154 -2.84808 -0.76042 -1.26896
Kinetic 6451.93011 6397.80210 6400.83690 -49.53010 13.00556 -34.38602
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.5410907 5.0052666 4.1242271 -11.1529982 -0.3435104 -8.8436725
in kB 8.4649562 7.6463940 6.3004567 -17.0380972 -0.5247705 -13.5102102
external PRESSURE = 7.4706023 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
-----------------------------------------------------------------------------------------------
0.482E+02 0.423E+02 0.411E+02 -.480E+02 -.435E+02 -.459E+02 -.400E+00 0.152E+01 0.492E+01 0.195E-02 -.237E-02 -.359E-04
0.333E+02 0.590E+02 -.938E+02 -.375E+02 -.632E+02 0.968E+02 0.418E+01 0.416E+01 -.300E+01 0.960E-04 -.396E-03 0.574E-03
0.594E+02 -.827E+02 -.243E+02 -.618E+02 0.829E+02 0.224E+02 0.200E+01 -.288E-01 0.122E+01 -.187E-02 -.100E-02 0.535E-03
0.279E+02 0.583E+02 -.804E+02 -.290E+02 -.604E+02 0.896E+02 0.113E+01 0.219E+01 -.925E+01 -.269E-02 -.184E-02 0.151E-03
-.221E+02 0.110E+02 0.938E+01 0.220E+02 -.561E+01 -.109E+02 -.620E-01 -.531E+01 0.170E+01 0.250E-02 -.278E-02 0.395E-03
-.480E+01 -.146E+02 -.675E+02 0.104E+02 0.148E+02 0.742E+02 -.549E+01 -.433E+00 -.687E+01 0.179E-02 0.334E-03 -.427E-03
0.973E+01 0.797E+01 0.533E+01 -.126E+02 -.117E+02 -.327E+01 0.294E+01 0.377E+01 -.182E+01 -.264E-02 0.108E-03 -.221E-02
-.372E+01 -.182E+02 -.108E+01 -.345E+01 0.169E+02 0.755E+01 0.750E+01 0.117E+01 -.604E+01 0.287E-02 0.140E-02 -.450E-03
-.265E+01 0.530E+02 -.246E+02 0.942E+01 -.554E+02 0.257E+02 -.686E+01 0.239E+01 -.858E+00 0.119E-02 0.156E-02 -.349E-04
0.173E+01 -.345E+02 0.319E+02 -.554E+00 0.303E+02 -.323E+02 -.983E+00 0.410E+01 0.548E+00 -.399E-02 -.268E-03 -.317E-02
0.599E+02 0.346E+02 -.149E+02 -.608E+02 -.345E+02 0.113E+02 0.969E+00 -.133E+00 0.355E+01 0.662E-03 0.649E-03 0.197E-03
0.426E+02 -.340E+02 0.876E+01 -.457E+02 0.397E+02 -.501E+01 0.309E+01 -.571E+01 -.365E+01 -.188E-02 0.259E-02 0.118E-02
-.652E+01 0.412E+02 0.450E+01 0.407E+01 -.424E+02 -.747E+01 0.235E+01 0.122E+01 0.296E+01 0.387E-03 0.187E-02 0.137E-02
-.650E+01 -.595E+02 0.344E+02 0.499E+01 0.625E+02 -.317E+02 0.161E+01 -.284E+01 -.246E+01 0.204E-03 -.350E-02 -.235E-02
-.610E+02 -.533E+02 -.400E+02 0.584E+02 0.542E+02 0.408E+02 0.252E+01 -.758E+00 -.606E+00 0.185E-02 0.333E-02 -.438E-03
-.456E+01 0.581E+02 -.327E+02 0.872E+00 -.594E+02 0.352E+02 0.378E+01 0.138E+01 -.259E+01 -.208E-02 -.376E-02 0.240E-02
0.282E+02 -.105E+03 -.521E+02 -.282E+02 0.108E+03 0.517E+02 0.897E-01 -.272E+01 0.448E+00 0.185E-03 0.212E-02 -.235E-02
0.739E+01 -.419E+02 0.337E+02 -.473E+01 0.409E+02 -.316E+02 -.269E+01 0.102E+01 -.215E+01 0.237E-02 0.182E-02 -.274E-03
0.959E+02 -.113E+03 -.209E+02 -.968E+02 0.116E+03 0.209E+02 0.945E+00 -.307E+01 0.166E+00 -.158E-02 0.216E-02 0.638E-04
-.216E+02 0.106E+02 -.222E+02 0.254E+02 -.568E+01 0.215E+02 -.380E+01 -.486E+01 0.692E+00 0.235E-02 -.344E-02 0.395E-03
-.305E+02 -.131E+01 -.142E+02 0.270E+02 0.265E+01 0.179E+02 0.348E+01 -.141E+01 -.370E+01 -.109E-02 0.693E-05 -.121E-02
0.482E+02 0.924E+01 0.257E+02 -.474E+02 -.104E+02 -.263E+02 -.816E+00 0.111E+01 0.692E+00 0.105E-02 -.194E-02 -.563E-03
-.592E+02 -.123E+02 -.183E+02 0.568E+02 0.135E+02 0.174E+02 0.239E+01 -.111E+01 0.843E+00 -.206E-02 -.324E-02 0.874E-03
-.399E+02 0.707E+02 0.580E+02 0.442E+02 -.688E+02 -.631E+02 -.461E+01 -.172E+01 0.520E+01 0.243E-02 -.235E-02 -.464E-03
-.271E+02 -.785E+02 -.754E+02 0.271E+02 0.764E+02 0.786E+02 -.590E-01 0.208E+01 -.313E+01 0.936E-03 0.202E-02 0.665E-03
0.339E+02 0.666E+02 0.180E+02 -.278E+02 -.635E+02 -.225E+02 -.615E+01 -.309E+01 0.458E+01 -.178E-02 -.532E-02 0.575E-02
-.338E+02 -.724E+02 0.242E+02 0.457E+02 0.731E+02 -.303E+02 -.113E+02 -.609E+00 0.606E+01 0.679E-02 0.148E-02 0.672E-02
0.625E+01 0.510E+02 0.667E+02 0.301E+01 -.712E+02 -.794E+02 -.931E+01 0.203E+02 0.127E+02 -.757E-02 0.440E-02 0.338E-02
-.420E+01 0.671E+02 -.539E+02 0.228E+02 -.904E+02 0.592E+02 -.186E+02 0.232E+02 -.536E+01 -.761E-02 0.224E-02 -.926E-03
-.222E+02 -.788E+02 0.106E+03 0.478E+02 0.721E+02 -.128E+03 -.253E+02 0.665E+01 0.220E+02 -.643E-03 0.465E-02 -.104E-02
0.731E+02 -.733E+02 0.293E+02 -.969E+02 0.747E+02 -.436E+02 0.237E+02 -.146E+01 0.142E+02 0.164E-02 0.498E-02 -.135E-02
0.176E+02 0.114E+03 0.326E+02 -.146E+02 -.136E+03 -.272E+02 -.279E+01 0.218E+02 -.550E+01 0.351E-02 -.236E-02 0.437E-02
-.298E+01 0.720E+02 -.415E+01 0.944E+01 -.823E+02 -.149E+02 -.653E+01 0.104E+02 0.190E+02 0.785E-03 -.469E-02 0.295E-02
0.141E+03 0.116E+03 -.739E+02 -.165E+03 -.123E+03 0.878E+02 0.240E+02 0.651E+01 -.140E+02 0.449E-03 0.349E-02 -.147E-02
0.530E+02 -.259E+02 -.396E+02 -.773E+02 0.365E+02 0.440E+02 0.244E+02 -.107E+02 -.447E+01 -.677E-03 0.468E-02 0.247E-02
-.252E+02 0.112E+01 0.613E+02 0.133E+02 0.319E+01 -.739E+02 0.118E+02 -.495E+01 0.123E+02 0.442E-02 0.144E-02 0.183E-02
-.713E+02 -.134E+03 -.900E+02 0.820E+02 0.154E+03 0.107E+03 -.107E+02 -.194E+02 -.173E+02 0.577E-02 0.173E-02 0.154E-02
-.596E+01 -.217E+02 0.126E+03 0.635E+01 0.193E+02 -.151E+03 -.511E+00 0.228E+01 0.250E+02 0.237E-02 0.179E-02 0.905E-03
-.987E+02 0.559E+02 -.579E+02 0.115E+03 -.664E+02 0.633E+02 -.162E+02 0.105E+02 -.533E+01 -.170E-02 -.470E-02 0.423E-03
-.610E+02 0.573E+02 0.583E+02 0.765E+02 -.724E+02 -.817E+02 -.157E+02 0.152E+02 0.233E+02 -.405E-03 0.684E-02 0.153E-02
0.388E+02 -.619E+02 0.184E+03 -.442E+02 0.672E+02 -.213E+03 0.514E+01 -.534E+01 0.292E+02 -.323E-02 0.353E-02 -.825E-02
0.909E+02 -.121E+02 -.537E+01 -.111E+03 0.300E+02 -.604E+01 0.202E+02 -.179E+02 0.114E+02 -.157E-02 -.340E-02 0.118E-03
-.707E+02 0.620E+01 -.610E+01 0.750E+02 0.338E+01 -.256E+00 -.434E+01 -.964E+01 0.629E+01 -.152E-02 -.363E-02 0.253E-02
-.480E+02 0.288E+02 0.145E+03 0.609E+02 -.462E+02 -.168E+03 -.128E+02 0.175E+02 0.225E+02 0.148E-02 0.299E-02 0.279E-03
0.157E+02 -.121E+03 -.115E+03 -.191E+02 0.133E+03 0.133E+03 0.336E+01 -.121E+02 -.182E+02 0.108E-03 0.464E-02 0.410E-02
-.333E+02 0.603E+02 0.547E+02 0.331E+02 -.616E+02 -.557E+02 0.342E+00 0.156E+01 0.870E+00 -.307E-02 -.404E-02 -.886E-02
0.117E+03 0.621E+02 -.103E+02 -.136E+03 -.705E+02 0.135E+02 0.181E+02 0.824E+01 -.309E+01 -.109E-02 -.829E-02 -.259E-02
0.694E+02 0.125E+03 -.106E+03 -.730E+02 -.142E+03 0.126E+03 0.360E+01 0.171E+02 -.201E+02 0.194E-02 -.178E-02 0.130E-02
-.855E+02 0.754E+02 0.513E+02 0.973E+02 -.982E+02 -.538E+02 -.119E+02 0.227E+02 0.251E+01 -.128E-02 -.654E-02 -.284E-02
0.106E+03 0.362E+02 0.114E+03 -.114E+03 -.297E+02 -.137E+03 0.839E+01 -.644E+01 0.230E+02 -.315E-03 0.377E-04 0.194E-02
-.359E+02 -.476E+02 -.653E+02 0.443E+02 0.470E+02 0.836E+02 -.848E+01 0.426E+00 -.182E+02 0.960E-03 0.560E-03 0.508E-03
-.149E+03 -.410E+01 -.279E+02 0.170E+03 -.270E+00 0.307E+02 -.212E+02 0.438E+01 -.290E+01 -.426E-02 -.492E-02 -.171E-02
-.244E+02 0.497E+02 0.422E+02 0.374E+02 -.729E+02 -.490E+02 -.130E+02 0.233E+02 0.680E+01 -.181E-02 0.430E-02 -.106E-02
0.171E+02 0.406E+02 0.390E+02 -.286E+02 -.372E+02 -.326E+02 0.112E+02 -.343E+01 -.665E+01 0.227E-02 -.692E-02 0.140E-02
-.455E+02 -.363E+01 -.620E+02 0.624E+02 -.484E+00 0.786E+02 -.170E+02 0.403E+01 -.167E+02 0.652E-02 0.735E-02 0.547E-02
-.357E+02 0.354E+02 -.715E+02 0.391E+02 -.521E+02 0.746E+02 -.347E+01 0.166E+02 -.309E+01 -.300E-02 0.326E-04 0.357E-02
0.338E+02 -.724E+02 0.306E+01 -.300E+02 0.762E+02 0.841E+01 -.379E+01 -.384E+01 -.116E+02 0.115E-02 -.293E-03 -.277E-02
-.128E+02 0.467E+02 -.122E+02 0.940E+01 -.550E+02 0.140E+02 0.337E+01 0.812E+01 -.184E+01 -.504E-03 -.349E-02 0.473E-03
0.428E+02 0.585E+02 0.495E+01 -.445E+02 -.539E+02 -.114E+01 0.175E+01 -.492E+01 -.387E+01 -.328E-02 0.141E-02 0.180E-03
-.122E+03 -.252E+01 -.618E+02 0.125E+03 0.132E+02 0.787E+02 -.248E+01 -.108E+02 -.170E+02 -.148E-02 -.478E-03 -.268E-03
-.271E+02 -.112E+02 -.489E+02 0.309E+02 0.130E+02 0.459E+02 -.378E+01 -.188E+01 0.292E+01 0.263E-02 0.600E-02 -.371E-03
-.705E+02 -.896E+02 -.521E+02 0.706E+02 0.860E+02 0.614E+02 0.879E-01 0.355E+01 -.939E+01 0.198E-03 0.472E-02 0.124E-02
0.228E+02 -.680E+01 0.190E+02 -.193E+02 0.305E+01 -.180E+02 -.349E+01 0.380E+01 -.103E+01 -.243E-02 0.323E-02 -.600E-02
-.151E+02 -.434E+02 -.620E+02 0.301E+02 0.290E+02 0.683E+02 -.148E+02 0.139E+02 -.688E+01 -.130E-02 0.654E-02 -.210E-02
-.343E+01 0.250E+02 -.743E+01 0.274E+00 -.256E+02 0.103E+02 0.313E+01 0.471E+00 -.290E+01 0.844E-03 -.600E-03 -.989E-04
0.123E+02 -.288E+02 0.250E+02 -.169E+02 0.260E+02 -.281E+02 0.466E+01 0.284E+01 0.298E+01 0.152E-03 -.312E-03 -.931E-03
0.553E+02 -.672E+02 -.435E+02 -.551E+02 0.660E+02 0.441E+02 -.414E+00 0.153E+01 -.172E+00 0.367E-02 0.455E-04 0.779E-03
0.611E+01 0.275E+02 -.297E+01 -.371E+01 -.284E+02 0.176E+01 -.236E+01 0.987E+00 0.114E+01 -.188E-02 -.376E-03 0.441E-03
0.375E+02 -.467E+02 0.682E+02 -.350E+02 0.472E+02 -.721E+02 -.241E+01 -.379E+00 0.427E+01 -.497E-03 -.115E-02 0.592E-03
-.308E+02 -.334E+02 -.476E+01 0.320E+02 0.322E+02 0.291E+01 -.124E+01 0.113E+01 0.182E+01 0.201E-02 -.135E-02 -.483E-03
-.257E+02 0.592E+02 0.198E+02 0.252E+02 -.565E+02 -.191E+02 0.528E+00 -.268E+01 -.788E+00 -.480E-03 -.229E-02 0.181E-02
-.206E+02 -.290E+02 0.106E+02 0.228E+02 0.314E+02 -.104E+02 -.180E+01 -.197E+01 -.157E+00 -.133E-02 0.298E-02 -.213E-02
0.392E+02 -.284E+02 0.250E+02 -.449E+02 0.308E+02 -.275E+02 0.579E+01 -.254E+01 0.273E+01 -.121E-03 -.710E-03 0.216E-03
-.264E+02 -.367E+02 -.736E+00 0.292E+02 0.429E+02 0.168E+00 -.279E+01 -.619E+01 0.536E+00 -.136E-03 -.423E-03 0.283E-03
0.161E+02 0.638E+02 0.315E+02 -.161E+02 -.695E+02 -.350E+02 -.928E-02 0.588E+01 0.363E+01 -.314E-03 -.286E-03 -.399E-03
-.611E+02 0.269E+02 0.288E+02 0.664E+02 -.292E+02 -.325E+02 -.534E+01 0.231E+01 0.371E+01 -.182E-03 -.336E-03 -.217E-03
0.181E+02 0.137E+02 -.474E+02 -.210E+02 -.156E+02 0.536E+02 0.295E+01 0.186E+01 -.620E+01 0.374E-03 0.821E-03 -.394E-03
-.122E+02 -.599E+02 0.374E+02 0.123E+02 0.644E+02 -.426E+02 -.112E+00 -.452E+01 0.520E+01 0.311E-03 0.983E-03 0.496E-03
0.379E+02 -.346E+02 0.718E+01 -.423E+02 0.400E+02 -.644E+01 0.440E+01 -.549E+01 -.744E+00 -.247E-03 0.845E-03 -.521E-03
-.813E+01 0.189E+02 0.395E+02 0.899E+01 -.205E+02 -.445E+02 -.900E+00 0.157E+01 0.502E+01 0.208E-03 -.192E-03 0.174E-03
0.690E+01 -.430E+02 -.204E+02 -.661E+01 0.464E+02 0.241E+02 -.284E+00 -.348E+01 -.378E+01 0.916E-04 0.613E-03 -.280E-03
0.187E+02 -.188E+02 0.253E+02 -.209E+02 0.216E+02 -.294E+02 0.237E+01 -.277E+01 0.407E+01 0.115E-04 0.157E-03 0.108E-03
0.313E+02 -.116E+02 0.165E+02 -.356E+02 0.145E+02 -.184E+02 0.424E+01 -.288E+01 0.193E+01 -.150E-03 0.278E-03 -.890E-04
0.314E+01 -.284E+02 0.396E+01 -.110E+01 0.335E+02 -.326E+01 -.223E+01 -.523E+01 -.653E+00 0.693E-04 -.133E-02 -.643E-04
-.142E+02 -.738E+01 -.355E+02 0.161E+02 0.833E+01 0.404E+02 -.195E+01 -.978E+00 -.496E+01 0.165E-03 -.136E-03 -.687E-04
-.356E+02 0.285E+02 -.105E+02 0.398E+02 -.313E+02 0.124E+02 -.425E+01 0.284E+01 -.183E+01 -.480E-03 -.107E-03 0.587E-03
-.284E+02 -.216E+02 -.113E+02 0.326E+02 0.247E+02 0.127E+02 -.428E+01 -.315E+01 -.137E+01 0.318E-03 0.747E-04 0.146E-03
-.359E+02 0.159E+02 0.814E+01 0.409E+02 -.175E+02 -.824E+01 -.499E+01 0.159E+01 0.485E-01 -.230E-03 0.407E-04 -.281E-03
0.329E+02 -.803E+01 -.367E+02 -.362E+02 0.835E+01 0.406E+02 0.373E+01 -.202E+00 -.392E+01 -.640E-03 0.549E-03 0.108E-02
0.111E+02 0.322E+02 -.190E+02 -.130E+02 -.366E+02 0.219E+02 0.178E+01 0.434E+01 -.298E+01 -.353E-03 -.436E-03 0.371E-03
0.465E+02 -.143E+02 0.362E+02 -.510E+02 0.149E+02 -.396E+02 0.403E+01 -.548E+00 0.337E+01 -.573E-04 -.550E-03 0.551E-03
0.330E+01 -.443E+02 0.179E+02 -.571E+01 0.489E+02 -.197E+02 0.246E+01 -.464E+01 0.178E+01 0.593E-03 0.851E-04 0.157E-03
0.213E+02 0.358E+02 0.294E+02 -.241E+02 -.390E+02 -.328E+02 0.291E+01 0.309E+01 0.331E+01 -.503E-04 0.120E-03 0.680E-03
0.161E+02 -.558E+02 -.540E+02 -.173E+02 0.615E+02 0.593E+02 0.103E+01 -.522E+01 -.505E+01 0.421E-03 -.100E-02 -.131E-02
-----------------------------------------------------------------------------------------------
0.621E+02 -.119E+03 -.390E+02 -.291E-12 -.426E-13 0.639E-13 -.621E+02 0.119E+03 0.390E+02 -.248E-02 0.113E-01 0.940E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.11705 6.43572 8.61856 -0.161820 0.231427 0.130295
7.97271 5.44210 8.31920 -0.014179 -0.096629 -0.065293
3.45637 4.54732 0.09639 -0.377638 0.162861 -0.697723
2.14621 8.23049 2.71033 0.010827 0.030649 -0.081670
6.93476 8.39928 0.25122 -0.120371 0.034904 0.186646
6.22520 5.50464 6.84904 0.114333 -0.168024 -0.152768
2.14995 1.20786 5.09182 0.024400 0.084188 0.235045
5.33264 4.57294 2.69445 0.334298 -0.050608 0.421622
5.47426 1.08854 9.42319 -0.091685 0.049203 0.206540
0.15279 4.90630 5.50490 0.192031 -0.068583 0.088144
4.40882 0.09518 6.89581 -0.000130 -0.015870 0.033656
2.25269 2.42283 9.79046 0.033619 -0.024906 0.100163
10.07392 1.11228 8.94319 -0.097622 0.022021 -0.008284
8.59589 8.91663 4.22586 0.104499 0.150113 0.209939
6.04031 1.71438 2.10762 -0.069868 0.131898 0.105338
9.97681 7.10139 0.73832 0.088813 0.051985 -0.101105
8.78249 3.42755 7.39862 -0.003110 0.113011 0.063390
6.16097 2.54796 7.00544 -0.025825 -0.041440 -0.011765
1.45452 2.09850 2.35397 -0.021293 0.051471 0.172263
5.88847 8.21243 5.45000 -0.057172 0.065465 -0.028042
0.24786 9.49334 6.51886 0.003337 -0.068148 -0.005216
5.05904 8.98226 2.58326 0.012517 -0.027965 0.086707
0.25208 6.94360 7.82188 0.005239 0.024769 -0.044172
8.31987 5.96481 3.21320 -0.351095 0.132147 0.152311
9.27007 1.30120 1.82285 -0.090812 0.042129 0.136430
6.13851 7.43005 9.34437 -0.057388 0.002428 0.081191
4.68635 4.58422 1.16053 0.612783 0.060774 -0.085201
2.06013 0.99160 3.46822 -0.056765 0.168337 -0.018992
2.37662 1.62237 1.05948 -0.011902 -0.174188 -0.116868
3.65242 3.15711 9.28904 0.307564 -0.082710 -0.221298
5.59507 4.00694 6.56913 -0.141966 -0.003512 -0.054523
6.04418 8.14247 1.60975 0.184243 -0.035008 -0.037118
6.20791 6.61466 5.62359 -0.058581 0.016776 -0.005685
4.24514 0.42763 8.50670 -0.068266 0.035556 -0.111357
5.12889 1.65132 0.74659 0.059054 -0.076094 -0.093855
8.14870 7.58497 3.42222 -0.085293 -0.641854 -0.226819
6.13300 2.36113 8.61804 0.004989 0.091861 0.015340
5.36175 1.31765 6.31711 -0.111793 -0.036257 0.003062
0.52384 6.66344 9.43137 -0.022500 -0.025674 0.048428
1.52695 1.39055 8.75684 -0.074432 0.067585 -0.032144
1.35695 4.50878 4.48717 -0.226913 -0.083567 -0.062439
8.77899 6.87225 7.69050 0.086456 -0.035705 0.008379
1.04766 7.94196 1.48928 -0.024490 -0.062139 -0.063907
7.72052 2.42944 6.56967 0.134815 0.134482 0.069525
9.34765 2.55897 8.67566 -0.002629 -0.062663 0.118047
6.84685 5.25317 2.90787 0.194278 0.197182 -0.154421
4.96749 8.35174 4.09485 0.023050 -0.129377 0.086845
5.01712 8.70809 6.78407 -0.013957 -0.001110 0.059615
9.82682 8.56221 5.27272 -0.024580 -0.019488 -0.010086
3.54222 8.85744 1.97705 -0.170738 0.045419 -0.003315
5.78553 0.26953 2.81189 -0.060893 -0.110347 0.157072
0.79933 5.79278 6.75106 -0.065791 0.003669 -0.104964
9.94224 3.49099 6.23231 0.065091 0.111729 -0.050446
9.08308 5.47365 4.61661 -0.370227 -0.064756 -0.173615
2.73185 2.72600 5.36973 -0.018991 -0.085512 -0.085945
9.74652 0.68433 0.34605 -0.004996 -0.052717 0.009745
3.65803 6.06932 9.43339 0.082492 -0.121606 -0.145518
8.63754 8.16726 0.46480 -0.039520 -0.174493 -0.032714
3.17947 0.02068 5.73776 0.042661 -0.305901 -0.056446
1.21985 8.33768 7.38117 -0.038300 -0.092847 -0.075268
5.45233 2.92391 3.15358 0.030043 -0.112211 -0.082301
7.70514 2.03959 1.64374 0.155252 -0.010716 -0.072742
0.71012 0.86640 5.89070 -0.036589 0.051222 -0.005462
3.68664 4.95281 4.91605 0.231371 -0.485698 -0.525561
6.81007 10.02237 9.56216 -0.020695 -0.124062 -0.022611
9.31659 0.13079 3.23414 0.021970 0.072937 -0.118111
1.59717 4.06685 0.10026 -0.198573 0.323905 0.420908
9.29629 10.01133 7.87307 0.038340 0.028394 -0.070332
4.03732 5.50707 3.61223 0.102536 0.132675 0.393966
7.22202 9.42858 5.31431 0.029666 -0.038821 -0.023732
9.40737 5.64502 1.75161 0.048609 -0.032988 -0.074073
2.57111 4.00304 4.91652 0.377798 0.406225 0.024917
2.80009 6.43501 8.99486 0.135700 -0.099222 0.168247
9.05452 9.10748 0.37472 -0.049498 0.060287 -0.031026
3.17543 9.30153 5.20261 0.020149 0.185440 0.112909
1.99980 7.97877 6.81809 -0.038903 0.061674 0.025418
5.02680 2.65431 4.04177 0.045869 0.013941 -0.022774
7.71644 2.71454 0.86514 -0.046075 0.000308 0.058211
0.05751 1.64382 6.00515 -0.066733 -0.008810 -0.003120
6.98889 9.70301 8.52581 -0.040464 -0.036343 -0.011619
9.36657 0.89311 4.04523 0.004532 -0.092592 -0.023144
1.15115 4.61902 9.42317 0.183780 0.009541 0.001797
8.44037 0.41558 7.48931 -0.038463 -0.055625 0.019812
4.46262 6.50672 3.73533 -0.186048 -0.043067 0.052348
7.61360 9.62461 6.31588 -0.029588 -0.032512 -0.118281
0.10961 5.06606 2.10743 -0.002261 0.022358 0.078346
7.66612 0.48739 9.83233 -0.030608 -0.062314 0.030029
0.20962 9.94823 3.20478 -0.062193 0.005784 -0.046386
0.85984 4.10385 0.91182 0.427690 0.121559 -0.061788
8.95396 9.15999 8.46607 -0.050959 0.003766 -0.064707
3.19476 5.61823 2.90821 -0.432877 0.076945 0.002423
6.72584 0.17789 4.95824 0.060852 -0.028325 0.010777
8.81677 5.00798 1.07443 0.092426 -0.102297 -0.128625
3.52679 5.67919 5.59636 -0.163911 0.514301 0.339532
-----------------------------------------------------------------------------------
total drift: -0.051898 0.035298 -0.013012
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.1675963857 eV
energy without entropy= -629.1121087226 energy(sigma->0) = -629.14910050
d Force = 0.2200059E-01[-0.341E-03, 0.443E-01] d Energy = 0.2221935E-01-0.219E-03
d Force = 0.4307903E+01[ 0.431E+01, 0.430E+01] d Ewald = 0.4308163E+01-0.260E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.2865485E-01 (-0.3453037E+01)
number of electron 379.0000061 magnetization
augmentation part 18.6998010 magnetization
free energy = -0.629196255547E+03 energy without entropy= -0.629140766398E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 2) ---------------------------------------
eigenvalue-minimisations : 4504
total energy-change (2. order) :-0.6919161E-01 (-0.8380388E-01)
number of electron 379.0000061 magnetization
augmentation part 18.7053281 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8812
0.8812
free energy = -0.629265447155E+03 energy without entropy= -0.629209958503E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 3) ---------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) : 0.7313422E-02 (-0.1928009E-02)
number of electron 379.0000061 magnetization
augmentation part 18.7016569 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4049
1.0353 1.7745
free energy = -0.629258133734E+03 energy without entropy= -0.629202641171E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 4) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) : 0.2556623E-02 (-0.1826402E-02)
number of electron 379.0000061 magnetization
augmentation part 18.6968825 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2350
1.9585 0.9663 0.7800
free energy = -0.629255577110E+03 energy without entropy= -0.629200077640E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 5) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) :-0.1628304E-04 (-0.3643656E-03)
number of electron 379.0000061 magnetization
augmentation part 18.6983139 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2593
2.2662 0.8477 0.9616 0.9616
free energy = -0.629255593393E+03 energy without entropy= -0.629200095089E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 6) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.1098289E-04 (-0.1520488E-03)
number of electron 379.0000061 magnetization
augmentation part 18.6987936 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2427
2.2777 1.0151 1.0151 0.9528 0.9528
free energy = -0.629255582411E+03 energy without entropy= -0.629200085799E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 7) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) : 0.1530485E-04 (-0.1763622E-04)
number of electron 379.0000061 magnetization
augmentation part 18.6993199 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2998
2.5069 0.9645 0.9645 1.2987 1.2987 0.7656
free energy = -0.629255567106E+03 energy without entropy= -0.629200069960E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 8) ---------------------------------------
eigenvalue-minimisations : 4432
total energy-change (2. order) : 0.6871378E-06 (-0.5909697E-05)
number of electron 379.0000061 magnetization
augmentation part 18.6993199 magnetization
free energy = -0.629255566419E+03 energy without entropy= -0.629200068915E+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 -86.8405 2 -84.8932 3 -86.6846 4 -86.0341 5 -86.4579
6 -86.2450 7 -86.3452 8 -86.2064 9 -86.4437 10 -86.9846
11 -86.9770 12 -86.2562 13 -86.5356 14 -85.8935 15 -86.5623
16 -86.4770 17 -86.2595 18 -86.7304 19 -85.8915 20 -86.6917
21 -85.8805 22 -86.9916 23 -86.7121 24 -86.6652 25 -86.2477
26 -73.0913 27 -72.6490 28 -72.7232 29 -72.3749 30 -72.2983
31 -72.8933 32 -72.6918 33 -73.0851 34 -72.8729 35 -72.4945
36 -72.5107 37 -72.5483 38 -72.9672 39 -72.6247 40 -72.7650
41 -72.8696 42 -72.2012 43 -72.6486 44 -72.5961 45 -72.6351
46 -72.6114 47 -72.9854 48 -73.0503 49 -72.2012 50 -72.6307
51 -72.8860 52 -72.8372 53 -72.6884 54 -72.8219 55 -73.0803
56 -72.9700 57 -65.5188 58 -64.8275 59 -65.0450 60 -64.8195
61 -64.7595 62 -65.2116 63 -64.6106 64 -64.7457 65 -49.9789
66 -50.1885 67 -50.0780 68 -49.9819 69 -50.6620 70 -49.8882
71 -50.1213 72 -30.4401 73 -36.2799 74 -35.6488 75 -36.0779
76 -35.8185 77 -35.7211 78 -36.0073 79 -35.6271 80 -34.4983
81 -34.4567 82 -34.1469 83 -34.4919 84 -34.0490 85 -34.4055
86 -34.3093 87 -34.3726 88 -34.3664 89 -34.2870 90 -34.2859
91 -33.7358 92 -34.1842 93 -34.1726 94 -35.4405
E-fermi : 4.3125 XC(G=0): -9.0607 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2736 2.00000
2 -18.1162 2.00000
3 -17.9828 2.00000
4 -17.7512 2.00000
5 -17.6465 2.00000
6 -17.5944 2.00000
7 -17.4571 2.00000
8 -17.3974 2.00000
9 -17.2840 2.00000
10 -17.2412 2.00000
11 -17.1615 2.00000
12 -17.0737 2.00000
13 -17.0319 2.00000
14 -16.9094 2.00000
15 -16.8436 2.00000
16 -16.8048 2.00000
17 -16.7707 2.00000
18 -16.7179 2.00000
19 -16.6781 2.00000
20 -16.6225 2.00000
21 -16.5705 2.00000
22 -16.5549 2.00000
23 -16.4895 2.00000
24 -16.4086 2.00000
25 -16.3750 2.00000
26 -16.3322 2.00000
27 -16.2801 2.00000
28 -16.2245 2.00000
29 -16.1925 2.00000
30 -16.1616 2.00000
31 -15.9151 2.00000
32 -13.9454 2.00000
33 -13.5272 2.00000
34 -13.5195 2.00000
35 -13.2323 2.00000
36 -12.9756 2.00000
37 -12.9530 2.00000
38 -12.7174 2.00000
39 -12.6509 2.00000
40 -10.0402 2.00000
41 -9.9636 2.00000
42 -9.5764 2.00000
43 -9.4708 2.00000
44 -9.2550 2.00000
45 -9.1170 2.00000
46 -8.5261 2.00000
47 -7.6165 2.00000
48 -7.3005 2.00000
49 -7.0454 2.00000
50 -6.8587 2.00000
51 -6.7590 2.00000
52 -6.6724 2.00000
53 -6.6489 2.00000
54 -6.5068 2.00000
55 -6.3976 2.00000
56 -6.2803 2.00000
57 -6.1348 2.00000
58 -5.8523 2.00000
59 -5.7889 2.00000
60 -5.5991 2.00000
61 -5.4913 2.00000
62 -5.4225 2.00000
63 -5.2115 2.00000
64 -5.0414 2.00000
65 -4.9354 2.00000
66 -4.8571 2.00000
67 -4.8216 2.00000
68 -4.7342 2.00000
69 -4.6772 2.00000
70 -4.5373 2.00000
71 -4.4820 2.00000
72 -4.4010 2.00000
73 -4.3905 2.00000
74 -4.2281 2.00000
75 -4.1633 2.00000
76 -4.1010 2.00000
77 -4.0419 2.00000
78 -3.9665 2.00000
79 -3.8698 2.00000
80 -3.7795 2.00000
81 -3.7579 2.00000
82 -3.7124 2.00000
83 -3.6297 2.00000
84 -3.6058 2.00000
85 -3.5457 2.00000
86 -3.5124 2.00000
87 -3.3982 2.00000
88 -3.3691 2.00000
89 -3.3403 2.00000
90 -3.2955 2.00000
91 -3.2061 2.00000
92 -3.1327 2.00000
93 -3.1074 2.00000
94 -2.9689 2.00000
95 -2.8937 2.00000
96 -2.8830 2.00000
97 -2.7801 2.00000
98 -2.7593 2.00000
99 -2.6498 2.00000
100 -2.6330 2.00000
101 -2.5866 2.00000
102 -2.5513 2.00000
103 -2.4671 2.00000
104 -2.4431 2.00000
105 -2.3502 2.00000
106 -2.2804 2.00000
107 -2.2521 2.00000
108 -2.1905 2.00000
109 -2.1107 2.00000
110 -2.0992 2.00000
111 -2.0789 2.00000
112 -1.9033 2.00000
113 -1.8383 2.00000
114 -1.7927 2.00000
115 -1.7561 2.00000
116 -1.7178 2.00000
117 -1.6614 2.00000
118 -1.6317 2.00000
119 -1.6199 2.00000
120 -1.5232 2.00000
121 -1.4875 2.00000
122 -1.3901 2.00000
123 -1.3658 2.00000
124 -1.3327 2.00000
125 -1.2882 2.00000
126 -1.2866 2.00000
127 -1.2371 2.00000
128 -1.1816 2.00000
129 -1.0284 2.00000
130 -1.0201 2.00000
131 -0.9905 2.00000
132 -0.9570 2.00000
133 -0.9507 2.00000
134 -0.8896 2.00000
135 -0.8344 2.00000
136 -0.7999 2.00000
137 -0.7267 2.00000
138 -0.7016 2.00000
139 -0.6615 2.00000
140 -0.6447 2.00000
141 -0.6040 2.00000
142 -0.5461 2.00000
143 -0.4878 2.00000
144 -0.4588 2.00000
145 -0.4508 2.00000
146 -0.3919 2.00000
147 -0.3588 2.00000
148 -0.3373 2.00000
149 -0.3169 2.00000
150 -0.3017 2.00000
151 -0.2560 2.00000
152 -0.2208 2.00000
153 -0.1786 2.00000
154 -0.1265 2.00000
155 -0.0608 2.00000
156 -0.0178 2.00000
157 -0.0112 2.00000
158 0.0391 2.00000
159 0.1239 2.00000
160 0.1468 2.00000
161 0.1848 2.00000
162 0.2046 2.00000
163 0.2621 2.00000
164 0.2794 2.00000
165 0.3494 2.00000
166 0.3924 2.00000
167 0.4581 2.00000
168 0.5074 2.00000
169 0.5528 2.00000
170 0.6230 2.00000
171 0.6697 2.00000
172 0.6920 2.00000
173 0.7621 2.00000
174 0.8290 2.00000
175 0.9163 2.00000
176 0.9659 2.00000
177 0.9873 2.00000
178 1.0919 2.00000
179 1.2121 2.00000
180 1.3470 2.00000
181 1.4847 2.00000
182 1.5747 2.00000
183 1.6655 2.00000
184 1.8469 2.00000
185 1.9266 2.00000
186 2.3441 2.00000
187 2.6739 2.00000
188 3.0813 2.00000
189 3.5300 2.00000
190 4.3140 0.98734
191 5.0507 -0.00000
192 6.0742 -0.00000
193 6.2446 -0.00000
194 6.5414 -0.00000
195 6.9666 -0.00000
196 7.1001 -0.00000
197 7.1677 -0.00000
198 7.3120 -0.00000
199 7.4702 -0.00000
200 7.5456 -0.00000
201 7.7961 -0.00000
202 7.9428 -0.00000
203 8.0245 -0.00000
204 8.0838 -0.00000
205 8.2412 -0.00000
206 8.2830 -0.00000
207 8.3561 -0.00000
208 8.4571 -0.00000
209 8.4823 -0.00000
210 8.6550 -0.00000
211 8.7091 -0.00000
212 8.7825 -0.00000
213 8.7955 -0.00000
214 8.8814 -0.00000
215 8.9258 -0.00000
216 8.9879 -0.00000
217 9.0281 -0.00000
218 9.0743 -0.00000
219 9.1712 -0.00000
220 9.2797 -0.00000
221 9.3258 -0.00000
222 9.3906 -0.00000
223 9.4489 -0.00000
224 9.5340 -0.00000
225 9.5681 -0.00000
226 9.6177 -0.00000
227 9.7188 0.00000
228 9.7660 0.00000
229 9.8985 0.00000
230 9.9301 0.00000
231 9.9631 0.00000
232 9.9991 0.00000
233 10.0759 0.00000
234 10.1034 0.00000
235 10.1602 0.00000
236 10.1996 0.00000
237 10.3176 0.00000
238 10.3262 0.00000
239 10.4151 0.00000
240 10.4697 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2503 2.00000
2 -18.1458 2.00000
3 -17.9821 2.00000
4 -17.7674 2.00000
5 -17.6316 2.00000
6 -17.6015 2.00000
7 -17.4289 2.00000
8 -17.4010 2.00000
9 -17.2536 2.00000
10 -17.2419 2.00000
11 -17.2102 2.00000
12 -17.0759 2.00000
13 -17.0205 2.00000
14 -16.8888 2.00000
15 -16.8508 2.00000
16 -16.8223 2.00000
17 -16.7694 2.00000
18 -16.7145 2.00000
19 -16.6695 2.00000
20 -16.6300 2.00000
21 -16.5773 2.00000
22 -16.5283 2.00000
23 -16.5098 2.00000
24 -16.4395 2.00000
25 -16.3854 2.00000
26 -16.2824 2.00000
27 -16.2664 2.00000
28 -16.2302 2.00000
29 -16.2101 2.00000
30 -16.1575 2.00000
31 -15.9165 2.00000
32 -13.9464 2.00000
33 -13.5249 2.00000
34 -13.5190 2.00000
35 -13.2319 2.00000
36 -12.9816 2.00000
37 -12.9533 2.00000
38 -12.7167 2.00000
39 -12.6506 2.00000
40 -10.0449 2.00000
41 -9.9644 2.00000
42 -9.5743 2.00000
43 -9.4639 2.00000
44 -9.2360 2.00000
45 -9.1438 2.00000
46 -8.5112 2.00000
47 -7.5737 2.00000
48 -7.3218 2.00000
49 -7.0949 2.00000
50 -6.8915 2.00000
51 -6.7326 2.00000
52 -6.6542 2.00000
53 -6.6432 2.00000
54 -6.4673 2.00000
55 -6.3069 2.00000
56 -6.2595 2.00000
57 -6.2187 2.00000
58 -5.9388 2.00000
59 -5.8315 2.00000
60 -5.6497 2.00000
61 -5.4317 2.00000
62 -5.3809 2.00000
63 -5.3499 2.00000
64 -5.0662 2.00000
65 -4.9379 2.00000
66 -4.8399 2.00000
67 -4.7534 2.00000
68 -4.6960 2.00000
69 -4.6333 2.00000
70 -4.5489 2.00000
71 -4.4934 2.00000
72 -4.3768 2.00000
73 -4.3180 2.00000
74 -4.2110 2.00000
75 -4.1149 2.00000
76 -4.0994 2.00000
77 -4.0619 2.00000
78 -3.9960 2.00000
79 -3.8761 2.00000
80 -3.7860 2.00000
81 -3.7453 2.00000
82 -3.7206 2.00000
83 -3.6485 2.00000
84 -3.6066 2.00000
85 -3.5497 2.00000
86 -3.4784 2.00000
87 -3.4289 2.00000
88 -3.3796 2.00000
89 -3.3368 2.00000
90 -3.2569 2.00000
91 -3.2350 2.00000
92 -3.1258 2.00000
93 -3.0525 2.00000
94 -3.0181 2.00000
95 -2.9764 2.00000
96 -2.8779 2.00000
97 -2.8301 2.00000
98 -2.7768 2.00000
99 -2.6531 2.00000
100 -2.6077 2.00000
101 -2.5708 2.00000
102 -2.4855 2.00000
103 -2.4491 2.00000
104 -2.3958 2.00000
105 -2.3842 2.00000
106 -2.3431 2.00000
107 -2.3126 2.00000
108 -2.1788 2.00000
109 -2.0750 2.00000
110 -2.0184 2.00000
111 -1.9983 2.00000
112 -1.8685 2.00000
113 -1.8407 2.00000
114 -1.8138 2.00000
115 -1.7394 2.00000
116 -1.7330 2.00000
117 -1.6869 2.00000
118 -1.6726 2.00000
119 -1.6319 2.00000
120 -1.5906 2.00000
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122 -1.4452 2.00000
123 -1.3381 2.00000
124 -1.3310 2.00000
125 -1.3055 2.00000
126 -1.2492 2.00000
127 -1.1968 2.00000
128 -1.1256 2.00000
129 -1.0837 2.00000
130 -1.0470 2.00000
131 -0.9695 2.00000
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133 -0.9300 2.00000
134 -0.8445 2.00000
135 -0.7983 2.00000
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137 -0.7632 2.00000
138 -0.6843 2.00000
139 -0.6737 2.00000
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141 -0.5978 2.00000
142 -0.5654 2.00000
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144 -0.4852 2.00000
145 -0.4394 2.00000
146 -0.4150 2.00000
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152 -0.2423 2.00000
153 -0.1892 2.00000
154 -0.1580 2.00000
155 -0.0540 2.00000
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221 9.3157 -0.00000
222 9.3456 -0.00000
223 9.3964 -0.00000
224 9.5239 -0.00000
225 9.5732 -0.00000
226 9.6529 0.00000
227 9.7214 0.00000
228 9.8227 0.00000
229 9.8993 0.00000
230 9.9028 0.00000
231 9.9688 0.00000
232 10.0575 0.00000
233 10.0746 0.00000
234 10.1166 0.00000
235 10.1551 0.00000
236 10.2260 0.00000
237 10.2634 0.00000
238 10.3681 0.00000
239 10.4047 0.00000
240 10.4529 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
18.816 26.254 0.005 0.016 -0.000 0.010 0.031 -0.000
26.254 36.637 0.007 0.023 -0.000 0.014 0.044 -0.000
0.005 0.007 4.234 -0.003 -0.000 7.894 -0.005 -0.001
0.016 0.023 -0.003 4.227 0.002 -0.005 7.881 0.004
-0.000 -0.000 -0.000 0.002 4.232 -0.001 0.004 7.888
0.010 0.014 7.894 -0.005 -0.001 14.726 -0.010 -0.001
0.031 0.044 -0.005 7.881 0.004 -0.010 14.702 0.007
-0.000 -0.000 -0.001 0.004 7.888 -0.001 0.007 14.716
total augmentation occupancy for first ion, spin component: 1
8.865 -4.337 1.258 2.278 0.489 -0.508 -0.811 -0.226
-4.337 2.438 -0.920 -1.684 -0.348 0.338 0.519 0.154
1.258 -0.920 3.134 1.312 1.824 -0.938 -0.415 -0.667
2.278 -1.684 1.312 3.855 -0.452 -0.416 -1.009 0.084
0.489 -0.348 1.824 -0.452 5.196 -0.666 0.083 -1.617
-0.508 0.338 -0.938 -0.416 -0.666 0.297 0.136 0.242
-0.811 0.519 -0.415 -1.009 0.083 0.136 0.291 -0.009
-0.226 0.154 -0.667 0.084 -1.617 0.242 -0.009 0.525
------------------------ 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 -4020.24185 -4113.61431 -3749.32664 306.74149 -264.83014 262.75793
Hartree 2760.87449 2546.05860 2819.30930 -17.78063 -182.22506 83.78414
E(xc) -1642.00423 -1641.65557 -1641.99429 0.29993 -0.45470 0.63614
Local -4008.13984 -3647.46152 -4288.94008 -260.98851 436.29696 -321.13347
n-local -105.86925 -101.55316 -100.50347 13.48755 -0.88695 -0.79054
augment 90.88330 88.97087 86.72162 -2.86120 -0.77106 -1.25256
Kinetic 6451.24239 6396.54970 6401.17408 -49.68532 11.98854 -33.96883
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.1226704 4.6722748 3.8181885 -10.7866899 -0.8824096 -9.9671766
in kB 6.2980786 7.1376926 5.8329308 -16.4784991 -1.3480303 -15.2265535
external PRESSURE = 6.4229007 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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-----------------------------------------------------------------------------------------------
0.574E+02 -.119E+03 -.373E+02 0.210E-12 0.320E-12 0.270E-12 -.574E+02 0.119E+03 0.372E+02 -.126E-01 0.296E-02 0.524E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.11846 6.43739 8.61719 -0.038885 0.272194 0.048987
7.96841 5.44195 8.31784 0.033384 -0.075745 -0.069522
3.46607 4.54846 0.06198 0.170570 0.041420 0.272152
2.14613 8.23190 2.70638 -0.044267 -0.003498 -0.037530
6.92987 8.39942 0.25794 0.063802 -0.008163 -0.011611
6.22023 5.50283 6.84976 0.186313 -0.133972 -0.100083
2.15606 1.21647 5.10459 -0.008325 0.031553 0.048179
5.33485 4.57051 2.70320 0.180880 0.109561 0.030222
5.47261 1.08791 9.42508 -0.057327 0.048515 0.053282
0.15261 4.90713 5.49789 -0.008708 -0.025147 0.031382
4.40474 0.09494 6.89607 0.013563 -0.033891 -0.007068
2.24829 2.42347 9.78884 0.293782 0.047826 0.127361
10.06646 1.11230 8.94690 0.031362 -0.106213 0.004258
8.59712 8.91368 4.22693 0.028351 -0.183506 -0.070516
6.03895 1.71554 2.11149 -0.035967 -0.116168 -0.038356
9.97812 7.09947 0.73678 0.030361 0.035487 -0.052399
8.78592 3.42719 7.40555 0.045589 0.163008 0.034991
6.15824 2.55002 7.00562 0.036118 -0.076348 0.022187
1.45802 2.10057 2.35889 -0.015607 0.070781 -0.025067
5.88686 8.21319 5.45220 -0.073560 0.038124 0.026902
0.24797 9.49327 6.51403 0.023413 -0.025320 0.087939
5.05839 8.97765 2.58757 -0.071023 0.024640 0.039097
0.25360 6.93827 7.81862 0.020985 0.118213 -0.011364
8.30247 5.95755 3.21021 0.139708 -0.007295 0.043080
9.26963 1.30527 1.82781 -0.054608 0.025434 -0.028909
6.12643 7.42903 9.35831 -0.025960 0.018682 0.043706
4.70742 4.58957 1.16424 -0.038943 0.035077 -0.732555
2.04888 1.00214 3.47809 0.069081 0.143932 0.048134
2.36721 1.61259 1.05147 -0.033977 -0.132616 0.041085
3.66503 3.15296 9.27478 -0.034104 -0.177931 -0.167233
5.58757 4.00916 6.56436 -0.120190 -0.156863 -0.028962
6.05019 8.14539 1.61416 0.029152 -0.039679 0.167936
6.20031 6.61488 5.63036 -0.038693 0.063134 -0.090730
4.24217 0.43086 8.50181 -0.049649 0.073010 0.035134
5.12786 1.64783 0.74626 0.068956 -0.051940 0.072156
8.14820 7.56672 3.41875 -0.056911 0.134480 0.060715
6.14185 2.35960 8.61992 -0.070530 0.052721 -0.009661
5.35898 1.31610 6.31846 -0.052483 0.044957 -0.015162
0.52539 6.66347 9.43055 0.017403 -0.060571 -0.033327
1.52258 1.39508 8.75481 -0.170056 0.035877 -0.076885
1.35436 4.50992 4.48000 0.109272 -0.208310 -0.007757
8.78126 6.87234 7.69049 0.028717 -0.086838 0.002594
1.05041 7.94041 1.48530 -0.035787 -0.053112 -0.071805
7.72311 2.43147 6.57721 0.038328 0.130655 0.021749
9.34731 2.55922 8.68809 -0.079864 0.069409 0.002976
6.84250 5.25699 2.88748 0.127565 0.104715 -0.046591
4.96422 8.33971 4.09678 0.039115 -0.045897 0.062917
5.01573 8.71017 6.78785 0.042614 -0.052925 0.001871
9.82777 8.55619 5.27264 -0.052263 0.000065 -0.064918
3.53837 8.86266 1.97654 0.014696 0.039328 0.017213
5.78130 0.26603 2.82054 -0.034371 0.065788 0.081937
0.79883 5.78777 6.74640 -0.023609 0.116272 -0.056397
9.94670 3.49828 6.23607 -0.034862 -0.027856 0.053598
9.06989 5.46762 4.61373 -0.226390 -0.171975 -0.058164
2.75166 2.73076 5.38309 -0.148334 0.147641 -0.213763
9.74025 0.67933 0.34866 0.013128 -0.015612 0.038766
3.66116 6.07379 9.42024 -0.018460 -0.178081 -0.071570
8.63548 8.16031 0.45968 -0.050427 -0.019882 -0.027384
3.17457 0.01038 5.73727 0.065249 0.076378 0.148889
1.21965 8.33830 7.37966 -0.080312 -0.133630 -0.060786
5.45393 2.92224 3.15220 -0.021033 -0.024469 0.094202
7.70539 2.03942 1.64036 0.035728 -0.042396 0.039123
0.70623 0.86919 5.87884 -0.062404 -0.080052 0.148340
3.68970 4.95138 4.89763 0.208588 0.294491 0.664247
6.80595 10.01735 9.56039 -0.024000 -0.065175 0.038392
9.31534 0.13015 3.22982 -0.029604 -0.043728 -0.029069
1.60770 4.06986 0.10975 0.222210 0.375998 -0.009298
9.29360 10.00952 7.87102 0.039765 0.022305 -0.045624
4.04518 5.51684 3.61795 -0.269258 -0.108281 -0.165725
7.22384 9.42675 5.31375 -0.025628 -0.085831 -0.068744
9.40887 5.64263 1.75118 -0.035536 -0.012350 -0.043431
2.58302 4.01202 4.90955 -0.067368 -0.023747 0.065069
2.79439 6.43551 9.00149 0.085165 -0.023062 0.109177
9.04802 9.10615 0.37194 -0.066318 -0.047064 -0.019924
3.17856 9.30038 5.20200 -0.005161 -0.052016 -0.056448
2.00000 7.98115 6.81741 -0.009745 0.053234 0.008894
5.02849 2.66225 4.04180 0.029367 -0.057162 0.031234
7.71352 2.71783 0.86668 -0.036652 0.028924 0.015572
0.05193 1.64062 6.00650 -0.090637 0.061018 -0.015307
6.98584 9.70054 8.52492 -0.035925 -0.060213 -0.035975
9.36794 0.88949 4.04185 0.004457 -0.074386 0.020326
1.17793 4.62128 9.42174 0.076681 -0.010754 0.083361
8.43636 0.41340 7.48823 -0.026784 -0.055118 0.023804
4.45191 6.51424 3.74567 -0.071325 0.152295 0.036918
7.61460 9.62725 6.31205 0.005945 -0.049071 -0.036246
0.11100 5.06805 2.11040 0.015142 0.002707 0.103560
7.66241 0.48130 9.83421 -0.043278 -0.058289 0.019736
0.20767 9.94870 3.19964 -0.030454 -0.007389 -0.050122
0.90039 4.12779 0.93259 0.179174 0.135881 0.102169
8.94878 9.15710 8.46643 -0.006084 0.063569 -0.124432
3.18010 5.60958 2.92452 -0.127985 0.132347 0.009867
6.73119 0.17732 4.96067 0.028221 0.004944 -0.031886
8.82721 5.00401 1.06819 0.088529 -0.117371 -0.132436
3.51848 5.69133 5.59543 -0.010803 -0.199681 -0.234644
-----------------------------------------------------------------------------------
total drift: -0.055940 0.028961 -0.015992
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.2555664186 eV
energy without entropy= -629.2000689146 energy(sigma->0) = -629.23706725
d Force = 0.8874489E-01[-0.417E-02, 0.182E+00] d Energy = 0.8797003E-01 0.775E-03
d Force = 0.1039500E+02[ 0.102E+02, 0.106E+02] d Ewald = 0.1039384E+02 0.116E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.087970 1 .order -0.088745 -0.181655 0.004165
(g-gl).g = 0.306E+00 g.g = 0.306E+00 gl.gl = 0.387E+00
g(Force) = 0.306E+00 g(Stress)= 0.000E+00 ortho =-0.111E-02
gamma = 0.78972
trial = 0.59495
opt step = 0.58128 (harmonic = 0.58162) maximal distance =0.03961895
next E = -629.255614 (d E = -0.08802)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 1) ---------------------------------------
eigenvalue-minimisations : 3968
total energy-change (2. order) :-0.2413795E-04 (-0.1826122E-02)
number of electron 379.0000060 magnetization
augmentation part 18.6993267 magnetization
free energy = -0.629255591244E+03 energy without entropy= -0.629200093784E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 2) ---------------------------------------
eigenvalue-minimisations : 4504
total energy-change (2. order) :-0.3479681E-04 (-0.4163429E-04)
number of electron 379.0000060 magnetization
augmentation part 18.6993572 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8576
0.8576
free energy = -0.629255626040E+03 energy without entropy= -0.629200128559E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 3) ---------------------------------------
eigenvalue-minimisations : 2520
total energy-change (2. order) : 0.4375586E-05 (-0.8516851E-06)
number of electron 379.0000060 magnetization
augmentation part 18.6993572 magnetization
free energy = -0.629255621665E+03 energy without entropy= -0.629200124252E+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 -86.8404 2 -84.8933 3 -86.6842 4 -86.0344 5 -86.4578
6 -86.2452 7 -86.3455 8 -86.2073 9 -86.4438 10 -86.9849
11 -86.9777 12 -86.2556 13 -86.5356 14 -85.8929 15 -86.5621
16 -86.4769 17 -86.2594 18 -86.7304 19 -85.8917 20 -86.6917
21 -85.8805 22 -86.9913 23 -86.7120 24 -86.6656 25 -86.2480
26 -73.0910 27 -72.6532 28 -72.7223 29 -72.3750 30 -72.2983
31 -72.8935 32 -72.6905 33 -73.0842 34 -72.8731 35 -72.4941
36 -72.5109 37 -72.5491 38 -72.9671 39 -72.6246 40 -72.7646
41 -72.8695 42 -72.2012 43 -72.6484 44 -72.5956 45 -72.6351
46 -72.6098 47 -72.9854 48 -73.0505 49 -72.2008 50 -72.6303
51 -72.8859 52 -72.8372 53 -72.6883 54 -72.8230 55 -73.0819
56 -72.9706 57 -65.5165 58 -64.8281 59 -65.0448 60 -64.8202
61 -64.7579 62 -65.2118 63 -64.6108 64 -64.7440 65 -49.9791
66 -50.1883 67 -50.0775 68 -49.9824 69 -50.6612 70 -49.8878
71 -50.1221 72 -30.4397 73 -36.2779 74 -35.6495 75 -36.0766
76 -35.8187 77 -35.7205 78 -36.0070 79 -35.6271 80 -34.4980
81 -34.4566 82 -34.1465 83 -34.4921 84 -34.0471 85 -34.4052
86 -34.3087 87 -34.3730 88 -34.3664 89 -34.2849 90 -34.2867
91 -33.7385 92 -34.1843 93 -34.1724 94 -35.4455
E-fermi : 4.3126 XC(G=0): -9.0607 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2741 2.00000
2 -18.1170 2.00000
3 -17.9829 2.00000
4 -17.7515 2.00000
5 -17.6475 2.00000
6 -17.5944 2.00000
7 -17.4574 2.00000
8 -17.3969 2.00000
9 -17.2842 2.00000
10 -17.2412 2.00000
11 -17.1616 2.00000
12 -17.0743 2.00000
13 -17.0322 2.00000
14 -16.9108 2.00000
15 -16.8444 2.00000
16 -16.8053 2.00000
17 -16.7709 2.00000
18 -16.7179 2.00000
19 -16.6782 2.00000
20 -16.6225 2.00000
21 -16.5702 2.00000
22 -16.5550 2.00000
23 -16.4895 2.00000
24 -16.4083 2.00000
25 -16.3750 2.00000
26 -16.3328 2.00000
27 -16.2805 2.00000
28 -16.2245 2.00000
29 -16.1924 2.00000
30 -16.1622 2.00000
31 -15.9151 2.00000
32 -13.9428 2.00000
33 -13.5255 2.00000
34 -13.5188 2.00000
35 -13.2320 2.00000
36 -12.9760 2.00000
37 -12.9535 2.00000
38 -12.7164 2.00000
39 -12.6511 2.00000
40 -10.0404 2.00000
41 -9.9635 2.00000
42 -9.5764 2.00000
43 -9.4707 2.00000
44 -9.2551 2.00000
45 -9.1166 2.00000
46 -8.5269 2.00000
47 -7.6163 2.00000
48 -7.3009 2.00000
49 -7.0454 2.00000
50 -6.8589 2.00000
51 -6.7593 2.00000
52 -6.6729 2.00000
53 -6.6491 2.00000
54 -6.5070 2.00000
55 -6.3977 2.00000
56 -6.2804 2.00000
57 -6.1356 2.00000
58 -5.8529 2.00000
59 -5.7891 2.00000
60 -5.5989 2.00000
61 -5.4913 2.00000
62 -5.4225 2.00000
63 -5.2113 2.00000
64 -5.0411 2.00000
65 -4.9354 2.00000
66 -4.8568 2.00000
67 -4.8217 2.00000
68 -4.7338 2.00000
69 -4.6771 2.00000
70 -4.5375 2.00000
71 -4.4823 2.00000
72 -4.4007 2.00000
73 -4.3904 2.00000
74 -4.2272 2.00000
75 -4.1632 2.00000
76 -4.1012 2.00000
77 -4.0417 2.00000
78 -3.9665 2.00000
79 -3.8697 2.00000
80 -3.7796 2.00000
81 -3.7579 2.00000
82 -3.7124 2.00000
83 -3.6298 2.00000
84 -3.6060 2.00000
85 -3.5458 2.00000
86 -3.5125 2.00000
87 -3.3983 2.00000
88 -3.3691 2.00000
89 -3.3403 2.00000
90 -3.2953 2.00000
91 -3.2060 2.00000
92 -3.1327 2.00000
93 -3.1075 2.00000
94 -2.9691 2.00000
95 -2.8937 2.00000
96 -2.8831 2.00000
97 -2.7802 2.00000
98 -2.7593 2.00000
99 -2.6494 2.00000
100 -2.6330 2.00000
101 -2.5867 2.00000
102 -2.5515 2.00000
103 -2.4673 2.00000
104 -2.4433 2.00000
105 -2.3505 2.00000
106 -2.2804 2.00000
107 -2.2518 2.00000
108 -2.1907 2.00000
109 -2.1106 2.00000
110 -2.0996 2.00000
111 -2.0791 2.00000
112 -1.9030 2.00000
113 -1.8383 2.00000
114 -1.7928 2.00000
115 -1.7559 2.00000
116 -1.7179 2.00000
117 -1.6617 2.00000
118 -1.6316 2.00000
119 -1.6199 2.00000
120 -1.5230 2.00000
121 -1.4874 2.00000
122 -1.3901 2.00000
123 -1.3660 2.00000
124 -1.3328 2.00000
125 -1.2881 2.00000
126 -1.2865 2.00000
127 -1.2372 2.00000
128 -1.1816 2.00000
129 -1.0284 2.00000
130 -1.0201 2.00000
131 -0.9906 2.00000
132 -0.9570 2.00000
133 -0.9509 2.00000
134 -0.8895 2.00000
135 -0.8345 2.00000
136 -0.8000 2.00000
137 -0.7268 2.00000
138 -0.7016 2.00000
139 -0.6621 2.00000
140 -0.6447 2.00000
141 -0.6043 2.00000
142 -0.5457 2.00000
143 -0.4877 2.00000
144 -0.4588 2.00000
145 -0.4514 2.00000
146 -0.3918 2.00000
147 -0.3590 2.00000
148 -0.3374 2.00000
149 -0.3169 2.00000
150 -0.3018 2.00000
151 -0.2562 2.00000
152 -0.2207 2.00000
153 -0.1787 2.00000
154 -0.1264 2.00000
155 -0.0609 2.00000
156 -0.0176 2.00000
157 -0.0114 2.00000
158 0.0392 2.00000
159 0.1238 2.00000
160 0.1468 2.00000
161 0.1847 2.00000
162 0.2045 2.00000
163 0.2618 2.00000
164 0.2793 2.00000
165 0.3494 2.00000
166 0.3926 2.00000
167 0.4579 2.00000
168 0.5074 2.00000
169 0.5530 2.00000
170 0.6231 2.00000
171 0.6697 2.00000
172 0.6920 2.00000
173 0.7620 2.00000
174 0.8289 2.00000
175 0.9169 2.00000
176 0.9658 2.00000
177 0.9872 2.00000
178 1.0919 2.00000
179 1.2122 2.00000
180 1.3476 2.00000
181 1.4848 2.00000
182 1.5745 2.00000
183 1.6653 2.00000
184 1.8474 2.00000
185 1.9263 2.00000
186 2.3439 2.00000
187 2.6741 2.00000
188 3.0812 2.00000
189 3.5300 2.00000
190 4.3141 0.98733
191 5.0510 -0.00000
192 6.0740 -0.00000
193 6.2444 -0.00000
194 6.5417 -0.00000
195 6.9671 -0.00000
196 7.1002 -0.00000
197 7.1677 -0.00000
198 7.3114 -0.00000
199 7.4700 -0.00000
200 7.5453 -0.00000
201 7.7957 -0.00000
202 7.9427 -0.00000
203 8.0246 -0.00000
204 8.0835 -0.00000
205 8.2412 -0.00000
206 8.2827 -0.00000
207 8.3560 -0.00000
208 8.4570 -0.00000
209 8.4822 -0.00000
210 8.6547 -0.00000
211 8.7086 -0.00000
212 8.7826 -0.00000
213 8.7957 -0.00000
214 8.8816 -0.00000
215 8.9258 -0.00000
216 8.9879 -0.00000
217 9.0281 -0.00000
218 9.0746 -0.00000
219 9.1711 -0.00000
220 9.2797 -0.00000
221 9.3259 -0.00000
222 9.3906 -0.00000
223 9.4489 -0.00000
224 9.5342 -0.00000
225 9.5685 -0.00000
226 9.6177 -0.00000
227 9.7189 0.00000
228 9.7660 0.00000
229 9.8988 0.00000
230 9.9301 0.00000
231 9.9634 0.00000
232 9.9993 0.00000
233 10.0757 0.00000
234 10.1035 0.00000
235 10.1604 0.00000
236 10.1996 0.00000
237 10.3175 0.00000
238 10.3263 0.00000
239 10.4149 0.00000
240 10.4687 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2507 2.00000
2 -18.1467 2.00000
3 -17.9822 2.00000
4 -17.7677 2.00000
5 -17.6320 2.00000
6 -17.6022 2.00000
7 -17.4291 2.00000
8 -17.4005 2.00000
9 -17.2537 2.00000
10 -17.2420 2.00000
11 -17.2106 2.00000
12 -17.0763 2.00000
13 -17.0209 2.00000
14 -16.8899 2.00000
15 -16.8519 2.00000
16 -16.8226 2.00000
17 -16.7696 2.00000
18 -16.7146 2.00000
19 -16.6693 2.00000
20 -16.6301 2.00000
21 -16.5772 2.00000
22 -16.5286 2.00000
23 -16.5097 2.00000
24 -16.4393 2.00000
25 -16.3854 2.00000
26 -16.2831 2.00000
27 -16.2666 2.00000
28 -16.2302 2.00000
29 -16.2099 2.00000
30 -16.1581 2.00000
31 -15.9165 2.00000
32 -13.9438 2.00000
33 -13.5234 2.00000
34 -13.5180 2.00000
35 -13.2315 2.00000
36 -12.9820 2.00000
37 -12.9537 2.00000
38 -12.7157 2.00000
39 -12.6508 2.00000
40 -10.0451 2.00000
41 -9.9642 2.00000
42 -9.5743 2.00000
43 -9.4638 2.00000
44 -9.2361 2.00000
45 -9.1434 2.00000
46 -8.5120 2.00000
47 -7.5735 2.00000
48 -7.3220 2.00000
49 -7.0951 2.00000
50 -6.8916 2.00000
51 -6.7327 2.00000
52 -6.6547 2.00000
53 -6.6438 2.00000
54 -6.4675 2.00000
55 -6.3069 2.00000
56 -6.2602 2.00000
57 -6.2190 2.00000
58 -5.9389 2.00000
59 -5.8321 2.00000
60 -5.6494 2.00000
61 -5.4318 2.00000
62 -5.3812 2.00000
63 -5.3498 2.00000
64 -5.0656 2.00000
65 -4.9381 2.00000
66 -4.8396 2.00000
67 -4.7536 2.00000
68 -4.6957 2.00000
69 -4.6333 2.00000
70 -4.5486 2.00000
71 -4.4936 2.00000
72 -4.3763 2.00000
73 -4.3181 2.00000
74 -4.2105 2.00000
75 -4.1147 2.00000
76 -4.0993 2.00000
77 -4.0620 2.00000
78 -3.9960 2.00000
79 -3.8760 2.00000
80 -3.7861 2.00000
81 -3.7454 2.00000
82 -3.7206 2.00000
83 -3.6485 2.00000
84 -3.6066 2.00000
85 -3.5499 2.00000
86 -3.4783 2.00000
87 -3.4291 2.00000
88 -3.3796 2.00000
89 -3.3367 2.00000
90 -3.2568 2.00000
91 -3.2350 2.00000
92 -3.1260 2.00000
93 -3.0524 2.00000
94 -3.0179 2.00000
95 -2.9764 2.00000
96 -2.8780 2.00000
97 -2.8304 2.00000
98 -2.7766 2.00000
99 -2.6532 2.00000
100 -2.6079 2.00000
101 -2.5711 2.00000
102 -2.4853 2.00000
103 -2.4488 2.00000
104 -2.3960 2.00000
105 -2.3844 2.00000
106 -2.3431 2.00000
107 -2.3126 2.00000
108 -2.1790 2.00000
109 -2.0751 2.00000
110 -2.0181 2.00000
111 -1.9988 2.00000
112 -1.8684 2.00000
113 -1.8408 2.00000
114 -1.8141 2.00000
115 -1.7394 2.00000
116 -1.7330 2.00000
117 -1.6868 2.00000
118 -1.6726 2.00000
119 -1.6317 2.00000
120 -1.5907 2.00000
121 -1.5493 2.00000
122 -1.4450 2.00000
123 -1.3380 2.00000
124 -1.3312 2.00000
125 -1.3055 2.00000
126 -1.2492 2.00000
127 -1.1969 2.00000
128 -1.1256 2.00000
129 -1.0837 2.00000
130 -1.0472 2.00000
131 -0.9696 2.00000
132 -0.9556 2.00000
133 -0.9299 2.00000
134 -0.8442 2.00000
135 -0.7984 2.00000
136 -0.7748 2.00000
137 -0.7633 2.00000
138 -0.6846 2.00000
139 -0.6738 2.00000
140 -0.6321 2.00000
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205 8.2410 -0.00000
206 8.2518 -0.00000
207 8.3455 -0.00000
208 8.4893 -0.00000
209 8.5396 -0.00000
210 8.6090 -0.00000
211 8.6413 -0.00000
212 8.7257 -0.00000
213 8.7831 -0.00000
214 8.8051 -0.00000
215 8.8836 -0.00000
216 8.9942 -0.00000
217 9.0344 -0.00000
218 9.0912 -0.00000
219 9.1515 -0.00000
220 9.2848 -0.00000
221 9.3157 -0.00000
222 9.3459 -0.00000
223 9.3967 -0.00000
224 9.5242 -0.00000
225 9.5731 -0.00000
226 9.6529 0.00000
227 9.7214 0.00000
228 9.8227 0.00000
229 9.8994 0.00000
230 9.9030 0.00000
231 9.9691 0.00000
232 10.0575 0.00000
233 10.0747 0.00000
234 10.1164 0.00000
235 10.1555 0.00000
236 10.2258 0.00000
237 10.2637 0.00000
238 10.3677 0.00000
239 10.4048 0.00000
240 10.4524 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
18.816 26.254 0.005 0.016 -0.000 0.010 0.031 -0.000
26.254 36.637 0.007 0.023 -0.000 0.014 0.044 -0.000
0.005 0.007 4.234 -0.003 -0.000 7.894 -0.005 -0.001
0.016 0.023 -0.003 4.227 0.002 -0.005 7.881 0.004
-0.000 -0.000 -0.000 0.002 4.232 -0.001 0.004 7.888
0.010 0.014 7.894 -0.005 -0.001 14.726 -0.010 -0.001
0.031 0.044 -0.005 7.881 0.004 -0.010 14.702 0.007
-0.000 -0.000 -0.001 0.004 7.888 -0.001 0.007 14.716
total augmentation occupancy for first ion, spin component: 1
8.862 -4.335 1.258 2.276 0.491 -0.508 -0.810 -0.227
-4.335 2.437 -0.920 -1.683 -0.349 0.338 0.519 0.154
1.258 -0.920 3.133 1.311 1.824 -0.938 -0.415 -0.667
2.276 -1.683 1.311 3.853 -0.452 -0.415 -1.008 0.084
0.491 -0.349 1.824 -0.452 5.194 -0.666 0.083 -1.617
-0.508 0.338 -0.938 -0.415 -0.666 0.297 0.136 0.241
-0.810 0.519 -0.415 -1.008 0.083 0.136 0.291 -0.009
-0.227 0.154 -0.667 0.084 -1.617 0.241 -0.009 0.524
------------------------ 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 -4019.97639 -4113.75467 -3749.21694 306.47689 -264.67233 262.88343
Hartree 2761.04800 2546.01324 2819.38628 -17.94683 -182.10338 83.78626
E(xc) -1642.00942 -1641.65892 -1641.99902 0.29939 -0.45461 0.63588
Local -4008.59059 -3647.29044 -4289.13404 -260.57075 436.00882 -321.23785
n-local -105.84319 -101.56361 -100.48249 13.48900 -0.89131 -0.78036
augment 90.88041 88.97000 86.71908 -2.86074 -0.77086 -1.25309
Kinetic 6451.24491 6396.56599 6401.15440 -49.67944 12.01010 -33.98004
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.1314099 4.6592605 3.8049405 -10.7924722 -0.8735717 -9.9457667
in kB 6.3114297 7.1178110 5.8126922 -16.4873326 -1.3345289 -15.1938462
external PRESSURE = 6.4139777 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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-----------------------------------------------------------------------------------------------
0.575E+02 -.119E+03 -.373E+02 0.224E-12 -.192E-12 0.213E-12 -.575E+02 0.119E+03 0.373E+02 -.660E-02 -.314E-01 -.165E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.11843 6.43735 8.61722 -0.041133 0.271178 0.051199
7.96851 5.44196 8.31787 0.032162 -0.076184 -0.069525
3.46585 4.54843 0.06277 0.161097 0.044535 0.251321
2.14613 8.23186 2.70647 -0.043751 -0.003010 -0.039169
6.92999 8.39942 0.25778 0.061199 -0.006536 -0.006824
6.22034 5.50287 6.84974 0.185141 -0.134718 -0.100623
2.15592 1.21627 5.10430 -0.007825 0.032894 0.052752
5.33480 4.57057 2.70300 0.184955 0.106992 0.037892
5.47265 1.08793 9.42503 -0.057750 0.048289 0.057085
0.15261 4.90711 5.49805 -0.003922 -0.024971 0.034226
4.40484 0.09495 6.89607 0.013088 -0.033737 -0.005362
2.24839 2.42345 9.78888 0.287973 0.046531 0.126573
10.06663 1.11230 8.94681 0.027610 -0.103429 0.004342
8.59709 8.91375 4.22691 0.030053 -0.177833 -0.065429
6.03898 1.71551 2.11140 -0.036502 -0.110507 -0.035721
9.97809 7.09951 0.73682 0.031189 0.035261 -0.053149
8.78584 3.42719 7.40539 0.044987 0.162385 0.036577
6.15830 2.54997 7.00562 0.034796 -0.075100 0.022152
1.45794 2.10052 2.35878 -0.015918 0.070807 -0.021061
5.88689 8.21317 5.45215 -0.073320 0.038201 0.025640
0.24797 9.49327 6.51414 0.023289 -0.027149 0.087374
5.05840 8.97776 2.58747 -0.069054 0.022634 0.039232
0.25356 6.93840 7.81869 0.020431 0.115705 -0.011468
8.30287 5.95772 3.21028 0.129527 -0.004426 0.042181
9.26964 1.30517 1.82769 -0.055552 0.025852 -0.025697
6.12671 7.42906 9.35799 -0.026287 0.018249 0.043810
4.70694 4.58945 1.16415 -0.028851 0.035374 -0.721257
2.04914 1.00190 3.47786 0.066536 0.144232 0.046904
2.36743 1.61281 1.05165 -0.033442 -0.133299 0.037897
3.66474 3.15305 9.27510 -0.026505 -0.176850 -0.168102
5.58774 4.00911 6.56447 -0.120306 -0.154657 -0.029368
6.05005 8.14532 1.61405 0.031807 -0.039842 0.164196
6.20049 6.61488 5.63021 -0.038805 0.062653 -0.089192
4.24224 0.43078 8.50193 -0.050088 0.072284 0.032025
5.12789 1.64791 0.74627 0.068890 -0.052455 0.068852
8.14821 7.56714 3.41883 -0.057332 0.121509 0.055600
6.14165 2.35963 8.61987 -0.069054 0.053379 -0.009743
5.35905 1.31614 6.31843 -0.053544 0.043623 -0.014371
0.52536 6.66347 9.43057 0.016887 -0.060075 -0.032169
1.52268 1.39498 8.75486 -0.168084 0.036459 -0.075980
1.35442 4.50990 4.48016 0.103090 -0.206477 -0.008238
8.78120 6.87234 7.69049 0.029783 -0.085648 0.002444
1.05035 7.94044 1.48539 -0.035217 -0.053072 -0.071440
7.72305 2.43142 6.57704 0.039597 0.130790 0.022912
9.34732 2.55922 8.68781 -0.078329 0.067067 0.005035
6.84260 5.25690 2.88795 0.129133 0.106379 -0.048639
4.96429 8.33999 4.09673 0.039047 -0.047405 0.063420
5.01577 8.71012 6.78776 0.041685 -0.051845 0.002664
9.82775 8.55632 5.27264 -0.052098 -0.000408 -0.063920
3.53846 8.86254 1.97655 0.011140 0.039551 0.016712
5.78139 0.26611 2.82034 -0.034790 0.062353 0.083120
0.79884 5.78788 6.74651 -0.024605 0.113818 -0.057561
9.94660 3.49812 6.23598 -0.033026 -0.025243 0.051619
9.07019 5.46776 4.61379 -0.228259 -0.170054 -0.059304
2.75121 2.73065 5.38279 -0.146185 0.143376 -0.211597
9.74039 0.67945 0.34860 0.012831 -0.016731 0.038000
3.66109 6.07368 9.42054 -0.016158 -0.177517 -0.071990
8.63552 8.16047 0.45980 -0.050179 -0.022983 -0.027517
3.17468 0.01061 5.73728 0.064800 0.068626 0.144239
1.21965 8.33828 7.37969 -0.079537 -0.132783 -0.061355
5.45389 2.92228 3.15223 -0.020224 -0.027100 0.090869
7.70538 2.03942 1.64044 0.037758 -0.042127 0.036850
0.70632 0.86912 5.87911 -0.061605 -0.077448 0.145594
3.68963 4.95141 4.89805 0.208200 0.278689 0.640459
6.80605 10.01747 9.56043 -0.024036 -0.066160 0.036999
9.31537 0.13017 3.22992 -0.028766 -0.041550 -0.030614
1.60746 4.06979 0.10953 0.212352 0.374234 -0.000494
9.29366 10.00956 7.87106 0.039989 0.022574 -0.046441
4.04500 5.51661 3.61782 -0.260797 -0.102812 -0.153809
7.22380 9.42680 5.31376 -0.024559 -0.084831 -0.067908
9.40884 5.64269 1.75119 -0.033422 -0.012633 -0.044213
2.58274 4.01182 4.90971 -0.056394 -0.012647 0.063255
2.79452 6.43550 9.00134 0.085424 -0.024602 0.110165
9.04817 9.10618 0.37201 -0.065984 -0.044662 -0.020252
3.17849 9.30040 5.20202 -0.004853 -0.046698 -0.052696
1.99999 7.98109 6.81742 -0.010620 0.053393 0.009317
5.02845 2.66207 4.04180 0.029631 -0.055688 0.029982
7.71358 2.71776 0.86665 -0.036976 0.028315 0.016557
0.05205 1.64069 6.00647 -0.090203 0.059387 -0.015006
6.98591 9.70059 8.52494 -0.036018 -0.059794 -0.035539
9.36791 0.88957 4.04193 0.004406 -0.074861 0.019312
1.17731 4.62122 9.42177 0.079023 -0.010418 0.081325
8.43645 0.41345 7.48825 -0.026907 -0.055283 0.023800
4.45215 6.51407 3.74543 -0.073848 0.147949 0.037129
7.61457 9.62719 6.31214 0.005010 -0.048846 -0.038358
0.11097 5.06801 2.11033 0.014913 0.002997 0.102983
7.66249 0.48144 9.83416 -0.042995 -0.058426 0.019963
0.20772 9.94869 3.19976 -0.031286 -0.007266 -0.050102
0.89946 4.12724 0.93212 0.184539 0.135545 0.098464
8.94890 9.15716 8.46642 -0.007052 0.062228 -0.123131
3.18044 5.60978 2.92414 -0.135207 0.130758 0.009611
6.73107 0.17733 4.96061 0.029133 0.003833 -0.030945
8.82697 5.00410 1.06833 0.088371 -0.117253 -0.132590
3.51867 5.69105 5.59545 -0.014315 -0.184833 -0.222763
-----------------------------------------------------------------------------------
total drift: -0.050722 0.035339 -0.010879
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.2556216649 eV
energy without entropy= -629.2001242521 energy(sigma->0) = -629.23712253
d Force = 0.5291170E-04[ 0.101E-04, 0.957E-04] d Energy = 0.5524631E-04-0.233E-05
d Force =-0.2348174E+00[-0.235E+00,-0.235E+00] d Ewald =-0.2348175E+00 0.102E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.3432871E-01 (-0.1595845E+01)
number of electron 379.0000118 magnetization
augmentation part 18.6973322 magnetization
free energy = -0.629289954755E+03 energy without entropy= -0.629234444757E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 2) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) :-0.2986294E-01 (-0.3607389E-01)
number of electron 379.0000118 magnetization
augmentation part 18.7024002 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8850
0.8850
free energy = -0.629319817697E+03 energy without entropy= -0.629264308763E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 3) ---------------------------------------
eigenvalue-minimisations : 4544
total energy-change (2. order) : 0.3253099E-02 (-0.8107094E-03)
number of electron 379.0000118 magnetization
augmentation part 18.7000086 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3931
1.0294 1.7567
free energy = -0.629316564598E+03 energy without entropy= -0.629261054336E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 4) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) : 0.1163011E-02 (-0.6742181E-03)
number of electron 379.0000118 magnetization
augmentation part 18.6970728 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2562
1.9827 0.8930 0.8930
free energy = -0.629315401587E+03 energy without entropy= -0.629259888412E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 5) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) :-0.3078044E-04 (-0.1491723E-03)
number of electron 379.0000118 magnetization
augmentation part 18.6979367 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2438
2.2272 0.8272 0.9603 0.9603
free energy = -0.629315432368E+03 energy without entropy= -0.629259919900E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 6) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) : 0.8727835E-05 (-0.5097037E-04)
number of electron 379.0000118 magnetization
augmentation part 18.6982747 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2474
2.2574 1.0444 1.0444 0.9454 0.9454
free energy = -0.629315423640E+03 energy without entropy= -0.629259911977E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 7) ---------------------------------------
eigenvalue-minimisations : 4312
total energy-change (2. order) : 0.9629384E-05 (-0.5150911E-05)
number of electron 379.0000118 magnetization
augmentation part 18.6982747 magnetization
free energy = -0.629315414010E+03 energy without entropy= -0.629259901998E+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 -86.8126 2 -84.8710 3 -86.6384 4 -86.0547 5 -86.4534
6 -86.2361 7 -86.3770 8 -86.2693 9 -86.4589 10 -87.0222
11 -86.9786 12 -86.2615 13 -86.5109 14 -85.8882 15 -86.5862
16 -86.4688 17 -86.2360 18 -86.7184 19 -85.8920 20 -86.6752
21 -85.8939 22 -87.0131 23 -86.7081 24 -86.6435 25 -86.2313
26 -73.1018 27 -72.6011 28 -72.7226 29 -72.3732 30 -72.2858
31 -72.8702 32 -72.6923 33 -73.0572 34 -72.8679 35 -72.5352
36 -72.5083 37 -72.5326 38 -72.9640 39 -72.6147 40 -72.7180
41 -72.8931 42 -72.1878 43 -72.6650 44 -72.5729 45 -72.5949
46 -72.6717 47 -73.0045 48 -73.0667 49 -72.2042 50 -72.6604
51 -72.8944 52 -72.8411 53 -72.6855 54 -72.8305 55 -73.0983
56 -72.9463 57 -65.4975 58 -64.8238 59 -65.0749 60 -64.8346
61 -64.7942 62 -65.2139 63 -64.6181 64 -64.7401 65 -49.9818
66 -50.1768 67 -50.0532 68 -49.9804 69 -50.6909 70 -49.8777
71 -50.1029 72 -30.4503 73 -36.3066 74 -35.6381 75 -36.0863
76 -35.8559 77 -35.7689 78 -35.9951 79 -35.6091 80 -34.4887
81 -34.4430 82 -34.1740 83 -34.4898 84 -34.0166 85 -34.3962
86 -34.2765 87 -34.3716 88 -34.3636 89 -34.2874 90 -34.2851
91 -33.7660 92 -34.1730 93 -34.1369 94 -35.5781
E-fermi : 4.3118 XC(G=0): -9.0611 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2686 2.00000
2 -18.1230 2.00000
3 -17.9863 2.00000
4 -17.7230 2.00000
5 -17.6471 2.00000
6 -17.5938 2.00000
7 -17.4484 2.00000
8 -17.4175 2.00000
9 -17.2831 2.00000
10 -17.2374 2.00000
11 -17.1693 2.00000
12 -17.0590 2.00000
13 -17.0317 2.00000
14 -16.8909 2.00000
15 -16.8367 2.00000
16 -16.7857 2.00000
17 -16.7761 2.00000
18 -16.7132 2.00000
19 -16.6720 2.00000
20 -16.6242 2.00000
21 -16.5774 2.00000
22 -16.5466 2.00000
23 -16.4945 2.00000
24 -16.4044 2.00000
25 -16.3829 2.00000
26 -16.3139 2.00000
27 -16.2714 2.00000
28 -16.2268 2.00000
29 -16.1973 2.00000
30 -16.1450 2.00000
31 -15.9055 2.00000
32 -13.9627 2.00000
33 -13.5402 2.00000
34 -13.5331 2.00000
35 -13.2394 2.00000
36 -12.9905 2.00000
37 -12.9686 2.00000
38 -12.7422 2.00000
39 -12.6555 2.00000
40 -10.0350 2.00000
41 -9.9522 2.00000
42 -9.5506 2.00000
43 -9.4652 2.00000
44 -9.2494 2.00000
45 -9.1037 2.00000
46 -8.5284 2.00000
47 -7.6161 2.00000
48 -7.3055 2.00000
49 -7.0508 2.00000
50 -6.8663 2.00000
51 -6.7536 2.00000
52 -6.6792 2.00000
53 -6.6469 2.00000
54 -6.5053 2.00000
55 -6.3949 2.00000
56 -6.2813 2.00000
57 -6.1107 2.00000
58 -5.8487 2.00000
59 -5.7853 2.00000
60 -5.6028 2.00000
61 -5.4990 2.00000
62 -5.4276 2.00000
63 -5.2110 2.00000
64 -5.0571 2.00000
65 -4.9387 2.00000
66 -4.8617 2.00000
67 -4.8165 2.00000
68 -4.7412 2.00000
69 -4.6777 2.00000
70 -4.5353 2.00000
71 -4.4922 2.00000
72 -4.4065 2.00000
73 -4.3909 2.00000
74 -4.2377 2.00000
75 -4.1576 2.00000
76 -4.0941 2.00000
77 -4.0359 2.00000
78 -3.9709 2.00000
79 -3.8722 2.00000
80 -3.7778 2.00000
81 -3.7551 2.00000
82 -3.7059 2.00000
83 -3.6246 2.00000
84 -3.6025 2.00000
85 -3.5580 2.00000
86 -3.5106 2.00000
87 -3.3943 2.00000
88 -3.3686 2.00000
89 -3.3336 2.00000
90 -3.2931 2.00000
91 -3.2034 2.00000
92 -3.1247 2.00000
93 -3.1023 2.00000
94 -2.9616 2.00000
95 -2.8964 2.00000
96 -2.8810 2.00000
97 -2.7663 2.00000
98 -2.7515 2.00000
99 -2.6576 2.00000
100 -2.6302 2.00000
101 -2.5876 2.00000
102 -2.5521 2.00000
103 -2.4612 2.00000
104 -2.4292 2.00000
105 -2.3521 2.00000
106 -2.2766 2.00000
107 -2.2533 2.00000
108 -2.1956 2.00000
109 -2.1071 2.00000
110 -2.0878 2.00000
111 -2.0818 2.00000
112 -1.9058 2.00000
113 -1.8329 2.00000
114 -1.7875 2.00000
115 -1.7534 2.00000
116 -1.7219 2.00000
117 -1.6636 2.00000
118 -1.6319 2.00000
119 -1.6142 2.00000
120 -1.5213 2.00000
121 -1.4825 2.00000
122 -1.3866 2.00000
123 -1.3589 2.00000
124 -1.3321 2.00000
125 -1.2876 2.00000
126 -1.2784 2.00000
127 -1.2368 2.00000
128 -1.1800 2.00000
129 -1.0252 2.00000
130 -1.0190 2.00000
131 -0.9854 2.00000
132 -0.9588 2.00000
133 -0.9430 2.00000
134 -0.8902 2.00000
135 -0.8311 2.00000
136 -0.7919 2.00000
137 -0.7315 2.00000
138 -0.7079 2.00000
139 -0.6544 2.00000
140 -0.6462 2.00000
141 -0.5959 2.00000
142 -0.5558 2.00000
143 -0.4879 2.00000
144 -0.4550 2.00000
145 -0.4419 2.00000
146 -0.4009 2.00000
147 -0.3541 2.00000
148 -0.3456 2.00000
149 -0.3175 2.00000
150 -0.3040 2.00000
151 -0.2576 2.00000
152 -0.2216 2.00000
153 -0.1780 2.00000
154 -0.1281 2.00000
155 -0.0633 2.00000
156 -0.0148 2.00000
157 -0.0026 2.00000
158 0.0483 2.00000
159 0.1259 2.00000
160 0.1475 2.00000
161 0.1949 2.00000
162 0.2113 2.00000
163 0.2602 2.00000
164 0.2835 2.00000
165 0.3525 2.00000
166 0.3936 2.00000
167 0.4666 2.00000
168 0.5157 2.00000
169 0.5562 2.00000
170 0.6230 2.00000
171 0.6741 2.00000
172 0.6943 2.00000
173 0.7706 2.00000
174 0.8313 2.00000
175 0.9141 2.00000
176 0.9681 2.00000
177 0.9924 2.00000
178 1.0921 2.00000
179 1.2076 2.00000
180 1.3643 2.00000
181 1.4879 2.00000
182 1.5703 2.00000
183 1.6614 2.00000
184 1.8280 2.00000
185 1.9230 2.00000
186 2.3269 2.00000
187 2.6852 2.00000
188 3.0444 2.00000
189 3.5441 2.00000
190 4.3131 0.98884
191 5.0853 -0.00000
192 6.0546 -0.00000
193 6.2541 -0.00000
194 6.5558 -0.00000
195 6.9816 -0.00000
196 7.1109 -0.00000
197 7.1761 -0.00000
198 7.3281 -0.00000
199 7.4767 -0.00000
200 7.5468 -0.00000
201 7.8124 -0.00000
202 7.9492 -0.00000
203 8.0189 -0.00000
204 8.0887 -0.00000
205 8.2466 -0.00000
206 8.2817 -0.00000
207 8.3586 -0.00000
208 8.4495 -0.00000
209 8.4829 -0.00000
210 8.6573 -0.00000
211 8.7168 -0.00000
212 8.7894 -0.00000
213 8.7950 -0.00000
214 8.8825 -0.00000
215 8.9383 -0.00000
216 8.9887 -0.00000
217 9.0286 -0.00000
218 9.0797 -0.00000
219 9.1751 -0.00000
220 9.2864 -0.00000
221 9.3208 -0.00000
222 9.3921 -0.00000
223 9.4505 -0.00000
224 9.5212 -0.00000
225 9.5608 -0.00000
226 9.6134 -0.00000
227 9.7136 0.00000
228 9.7622 0.00000
229 9.8947 0.00000
230 9.9331 0.00000
231 9.9607 0.00000
232 9.9977 0.00000
233 10.0780 0.00000
234 10.1010 0.00000
235 10.1512 0.00000
236 10.2026 0.00000
237 10.3116 0.00000
238 10.3245 0.00000
239 10.4253 0.00000
240 10.4573 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2445 2.00000
2 -18.1526 2.00000
3 -17.9866 2.00000
4 -17.7318 2.00000
5 -17.6367 2.00000
6 -17.6094 2.00000
7 -17.4209 2.00000
8 -17.4137 2.00000
9 -17.2652 2.00000
10 -17.2391 2.00000
11 -17.1990 2.00000
12 -17.0675 2.00000
13 -17.0185 2.00000
14 -16.8834 2.00000
15 -16.8334 2.00000
16 -16.7989 2.00000
17 -16.7780 2.00000
18 -16.7063 2.00000
19 -16.6691 2.00000
20 -16.6367 2.00000
21 -16.5727 2.00000
22 -16.5231 2.00000
23 -16.5043 2.00000
24 -16.4407 2.00000
25 -16.3962 2.00000
26 -16.2721 2.00000
27 -16.2569 2.00000
28 -16.2234 2.00000
29 -16.2165 2.00000
30 -16.1453 2.00000
31 -15.9067 2.00000
32 -13.9637 2.00000
33 -13.5381 2.00000
34 -13.5324 2.00000
35 -13.2389 2.00000
36 -12.9934 2.00000
37 -12.9719 2.00000
38 -12.7416 2.00000
39 -12.6551 2.00000
40 -10.0396 2.00000
41 -9.9531 2.00000
42 -9.5495 2.00000
43 -9.4569 2.00000
44 -9.2311 2.00000
45 -9.1304 2.00000
46 -8.5139 2.00000
47 -7.5707 2.00000
48 -7.3278 2.00000
49 -7.0989 2.00000
50 -6.8953 2.00000
51 -6.7366 2.00000
52 -6.6523 2.00000
53 -6.6498 2.00000
54 -6.4649 2.00000
55 -6.3102 2.00000
56 -6.2452 2.00000
57 -6.2064 2.00000
58 -5.9392 2.00000
59 -5.8276 2.00000
60 -5.6528 2.00000
61 -5.4357 2.00000
62 -5.3762 2.00000
63 -5.3534 2.00000
64 -5.0764 2.00000
65 -4.9387 2.00000
66 -4.8437 2.00000
67 -4.7558 2.00000
68 -4.7049 2.00000
69 -4.6348 2.00000
70 -4.5550 2.00000
71 -4.4957 2.00000
72 -4.3837 2.00000
73 -4.3169 2.00000
74 -4.2168 2.00000
75 -4.1106 2.00000
76 -4.1019 2.00000
77 -4.0553 2.00000
78 -4.0015 2.00000
79 -3.8799 2.00000
80 -3.7726 2.00000
81 -3.7501 2.00000
82 -3.7163 2.00000
83 -3.6522 2.00000
84 -3.5978 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
18.813 26.250 0.006 0.017 -0.000 0.011 0.032 -0.001
26.250 36.632 0.008 0.023 -0.000 0.015 0.044 -0.001
0.006 0.008 4.234 -0.003 -0.000 7.894 -0.005 -0.000
0.017 0.023 -0.003 4.227 0.002 -0.005 7.880 0.004
-0.000 -0.000 -0.000 0.002 4.232 -0.000 0.004 7.888
0.011 0.015 7.894 -0.005 -0.000 14.726 -0.010 -0.001
0.032 0.044 -0.005 7.880 0.004 -0.010 14.701 0.007
-0.001 -0.001 -0.000 0.004 7.888 -0.001 0.007 14.716
total augmentation occupancy for first ion, spin component: 1
8.960 -4.397 1.281 2.357 0.499 -0.517 -0.840 -0.232
-4.397 2.475 -0.933 -1.731 -0.353 0.343 0.535 0.157
1.281 -0.933 3.165 1.329 1.866 -0.951 -0.422 -0.682
2.357 -1.731 1.329 3.878 -0.415 -0.422 -1.018 0.069
0.499 -0.353 1.866 -0.415 5.247 -0.682 0.069 -1.636
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-0.232 0.157 -0.682 0.069 -1.636 0.247 -0.004 0.531
------------------------ 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 -4020.96257 -4112.22685 -3754.86653 311.74117 -271.62475 268.60933
Hartree 2756.91657 2549.02857 2815.90455 -15.67131 -186.62140 86.41451
E(xc) -1641.97362 -1641.59761 -1641.91764 0.28416 -0.44099 0.63229
Local -4002.82519 -3652.14615 -4279.95858 -268.19929 447.76513 -329.43246
n-local -105.57452 -101.84206 -101.16576 13.81818 -1.20337 -0.55887
augment 90.84204 88.99597 86.74536 -2.89984 -0.74454 -1.25423
Kinetic 6450.44651 6396.68394 6400.97935 -49.68338 11.80560 -33.95528
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.2468875 4.2734606 3.0984106 -10.6103059 -1.0643055 -9.5447145
in kB 6.4878412 6.5284362 4.7333479 -16.2090426 -1.6259072 -14.5811710
external PRESSURE = 5.9165418 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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-.356E+02 0.282E+02 -.107E+02 0.398E+02 -.310E+02 0.127E+02 -.423E+01 0.280E+01 -.187E+01 0.723E-03 0.807E-03 0.153E-02
-.284E+02 -.214E+02 -.114E+02 0.327E+02 0.245E+02 0.128E+02 -.427E+01 -.313E+01 -.140E+01 -.441E-03 -.823E-03 0.109E-02
-.362E+02 0.160E+02 0.810E+01 0.412E+02 -.176E+02 -.821E+01 -.501E+01 0.159E+01 0.534E-01 0.963E-03 -.642E-03 0.314E-03
0.314E+02 -.867E+01 -.381E+02 -.350E+02 0.915E+01 0.425E+02 0.367E+01 -.327E+00 -.425E+01 0.101E-02 0.856E-03 0.180E-02
0.112E+02 0.320E+02 -.188E+02 -.130E+02 -.363E+02 0.216E+02 0.180E+01 0.431E+01 -.296E+01 0.301E-03 -.151E-03 -.247E-03
0.467E+02 -.134E+02 0.364E+02 -.508E+02 0.140E+02 -.396E+02 0.409E+01 -.424E+00 0.316E+01 -.764E-03 0.150E-02 0.103E-02
0.301E+01 -.446E+02 0.177E+02 -.542E+01 0.493E+02 -.195E+02 0.244E+01 -.468E+01 0.175E+01 -.925E-03 -.407E-03 -.114E-02
0.204E+02 0.359E+02 0.295E+02 -.231E+02 -.391E+02 -.329E+02 0.282E+01 0.309E+01 0.335E+01 0.200E-03 0.803E-03 0.197E-02
0.174E+02 -.554E+02 -.532E+02 -.187E+02 0.607E+02 0.582E+02 0.115E+01 -.507E+01 -.486E+01 -.811E-03 0.648E-03 -.230E-02
-----------------------------------------------------------------------------------------------
0.578E+02 -.118E+03 -.334E+02 0.323E-12 0.313E-12 -.995E-13 -.578E+02 0.118E+03 0.335E+02 -.319E-01 -.353E-01 -.284E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.11794 6.44591 8.61802 -0.053871 0.110747 -0.160128
7.96734 5.43971 8.31522 0.070046 -0.033233 -0.030313
3.47518 4.55026 0.05318 0.116019 -0.104146 0.229514
2.14484 8.23246 2.70342 -0.069668 -0.004687 -0.033102
6.92935 8.39930 0.26086 0.034739 -0.052913 0.014134
6.22321 5.49815 6.84722 0.067382 -0.082496 -0.091453
2.15867 1.22140 5.11203 -0.087753 -0.008554 -0.002012
5.34116 4.57244 2.70834 -0.076939 0.082201 -0.385548
5.47020 1.08900 9.42758 0.004801 0.023843 -0.113760
0.15241 4.90680 5.49561 -0.092979 -0.014321 -0.070193
4.40322 0.09387 6.89604 0.097975 -0.000194 0.083829
2.25448 2.42510 9.79171 0.081468 0.000830 -0.031567
10.06379 1.10935 8.94874 0.002553 0.037761 0.023533
8.59856 8.90722 4.22556 -0.033709 -0.080974 -0.101168
6.03728 1.71292 2.11227 0.059441 -0.096780 0.025944
9.97962 7.09959 0.73455 -0.055317 -0.054805 -0.053837
8.78880 3.43166 7.40982 0.020877 0.085387 0.065789
6.15797 2.54882 7.00634 0.068721 -0.030717 0.009098
1.45920 2.10355 2.36058 -0.026828 0.073483 -0.103284
5.88401 8.21464 5.45396 0.018856 -0.024187 0.051161
0.24869 9.49246 6.51428 -0.035904 -0.039622 0.015201
5.05611 8.97616 2.59069 -0.008657 0.037260 0.053755
0.25488 6.93911 7.81678 -0.037267 0.019173 0.027225
8.29809 5.95406 3.21003 0.322395 0.057907 -0.089843
9.26783 1.30789 1.82937 0.022729 -0.033877 -0.066858
6.12007 7.42908 9.36604 0.070923 0.104210 0.110900
4.71638 4.59306 1.14535 0.203979 0.002503 -0.154107
2.04555 1.01115 3.48401 0.116122 0.108761 0.082863
2.36189 1.60424 1.04883 -0.022788 -0.095458 0.097313
3.67013 3.14597 9.26335 -0.116244 -0.080124 -0.046657
5.58065 4.00577 6.56131 -0.040464 -0.122776 0.012784
6.05388 8.14560 1.62089 -0.002059 -0.011397 0.162743
6.19568 6.61678 5.63095 -0.003734 -0.014853 -0.056487
4.23936 0.43442 8.50046 -0.029894 0.057157 0.066550
5.12936 1.64471 0.74808 0.002204 -0.018705 0.105165
8.14633 7.56172 3.41872 -0.049529 0.184078 0.064153
6.14398 2.36041 8.62051 -0.097273 -0.023268 0.050235
5.35617 1.31663 6.31867 -0.025114 0.024172 -0.021926
0.52660 6.66178 9.42925 0.021136 -0.042274 -0.070134
1.51575 1.39822 8.75170 -0.001850 0.159804 0.059255
1.35611 4.50455 4.47643 0.031322 -0.115531 0.026117
8.78316 6.86994 7.69056 0.006439 -0.070970 -0.009014
1.05069 7.93817 1.48141 0.020908 -0.003025 -0.030613
7.72544 2.43614 6.58137 -0.022455 0.114059 0.003534
9.34492 2.56126 8.69401 -0.065426 0.010805 -0.009657
6.84418 5.26180 2.87662 -0.028465 0.009973 -0.020721
4.96381 8.33277 4.09949 -0.033880 0.036187 -0.051784
5.01628 8.70966 6.78967 0.008274 -0.018677 0.041113
9.82672 8.55338 5.27078 0.029693 0.016878 0.015767
3.53690 8.86621 1.97678 0.037117 0.025975 0.019714
5.77834 0.26619 2.82693 -0.059604 0.041882 0.061095
0.79790 5.78869 6.74260 -0.007866 0.122801 -0.084636
9.94783 3.50095 6.23928 -0.003730 -0.045591 0.022792
9.05724 5.45996 4.61069 0.017345 -0.274966 0.127936
2.75668 2.73706 5.38325 -0.146874 0.018767 -0.178603
9.73770 0.67653 0.35096 0.012319 -0.013706 0.026983
3.66215 6.07079 9.41208 0.041238 -0.128446 -0.046447
8.63308 8.15643 0.45652 0.006501 0.017894 -0.016247
3.17415 0.00755 5.74116 -0.038461 0.067985 0.027501
1.21728 8.33479 7.37720 -0.062071 -0.025917 -0.037916
5.45409 2.92070 3.15415 0.025926 0.108101 -0.036512
7.70658 2.03814 1.63984 -0.121854 0.017906 0.031485
0.70266 0.86827 5.87749 -0.006728 0.019232 0.137539
3.69707 4.95868 4.90737 0.100949 -0.198533 0.108208
6.80336 10.01313 9.56063 -0.062247 0.013989 -0.004545
9.31394 0.12867 3.22694 -0.055044 -0.079631 0.018898
1.61865 4.08195 0.11413 0.437353 0.092657 0.006647
9.29349 10.00933 7.86874 -0.005828 0.005635 -0.010770
4.04138 5.51843 3.61621 -0.148028 0.029104 -0.008532
7.22399 9.42348 5.31154 -0.024057 -0.043535 -0.058619
9.40861 5.64117 1.74972 -0.010662 -0.033810 -0.032179
2.58694 4.01583 4.90812 0.014923 0.032695 0.137593
2.79419 6.43505 9.00772 -0.034011 0.036690 0.039976
9.04313 9.10425 0.37007 -0.060027 -0.063119 -0.016842
3.17987 9.29851 5.20022 -0.015508 0.030265 -0.015886
1.99979 7.98377 6.81736 0.039145 0.018684 -0.020290
5.03011 2.66435 4.04266 -0.016911 -0.094180 0.121720
7.71110 2.72017 0.86787 -0.026167 -0.003313 0.041888
0.04676 1.64083 6.00670 -0.037882 -0.004047 -0.023033
6.98340 9.69768 8.52349 -0.043582 -0.054280 0.005419
9.36870 0.88567 4.04083 -0.001756 -0.076953 0.029388
1.19261 4.62203 9.42340 -0.017761 0.074354 -0.007369
8.43373 0.41081 7.48840 -0.015384 -0.038104 0.008925
4.44483 6.52196 3.75153 -0.119758 -0.013066 -0.055242
7.61520 9.62708 6.30917 0.010511 -0.065131 -0.034306
0.11208 5.06906 2.11472 -0.022272 0.027803 0.077907
7.65945 0.47680 9.83565 -0.033422 -0.045682 0.013862
0.20587 9.94871 3.19583 -0.001099 -0.016912 -0.056187
0.92448 4.14277 0.94505 0.119734 0.150162 0.121741
8.94618 9.15753 8.46307 0.000938 0.044726 -0.113901
3.16943 5.60930 2.93236 -0.100638 0.110505 -0.017433
6.73451 0.17717 4.96091 0.031314 -0.009343 -0.045866
8.83458 4.99882 1.06150 0.100997 -0.089997 -0.091950
3.51421 5.69169 5.58863 -0.078011 0.231834 0.132584
-----------------------------------------------------------------------------------
total drift: -0.048425 0.042564 0.039128
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.3154140105 eV
energy without entropy= -629.2599019976 energy(sigma->0) = -629.29691001
d Force = 0.5989903E-01[ 0.306E-01, 0.892E-01] d Energy = 0.5979235E-01 0.107E-03
d Force = 0.5108155E+01[ 0.505E+01, 0.517E+01] d Ewald = 0.5107957E+01 0.197E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.059792 1 .order -0.059899 -0.089244 -0.030554
(g-gl).g = 0.150E+00 g.g = 0.151E+00 gl.gl = 0.306E+00
g(Force) = 0.151E+00 g(Stress)= 0.000E+00 ortho =-0.740E-03
gamma = 0.48940
trial = 0.59222
opt step = 0.90053 (harmonic = 0.90053) maximal distance =0.03805557
next E = -629.323474 (d E = -0.06785)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.1177851E-02 (-0.4325932E+00)
number of electron 379.0000136 magnetization
augmentation part 18.6972231 magnetization
free energy = -0.629316601491E+03 energy without entropy= -0.629261083260E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 2) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) :-0.8020811E-02 (-0.9719503E-02)
number of electron 379.0000136 magnetization
augmentation part 18.6992725 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8896
0.8896
free energy = -0.629324622302E+03 energy without entropy= -0.629269104998E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 3) ---------------------------------------
eigenvalue-minimisations : 4536
total energy-change (2. order) : 0.8664285E-03 (-0.2218783E-03)
number of electron 379.0000136 magnetization
augmentation part 18.6984324 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3903
1.0313 1.7492
free energy = -0.629323755873E+03 energy without entropy= -0.629268237920E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 4) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) : 0.3131902E-03 (-0.1772391E-03)
number of electron 379.0000136 magnetization
augmentation part 18.6972436 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2595
1.9942 0.8922 0.8922
free energy = -0.629323442683E+03 energy without entropy= -0.629267923220E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 5) ---------------------------------------
eigenvalue-minimisations : 4504
total energy-change (2. order) :-0.8703832E-05 (-0.4005940E-04)
number of electron 379.0000136 magnetization
augmentation part 18.6976012 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2397
2.2278 0.8271 0.9520 0.9520
free energy = -0.629323451387E+03 energy without entropy= -0.629267932306E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 6) ---------------------------------------
eigenvalue-minimisations : 4440
total energy-change (2. order) : 0.3076373E-05 (-0.1377341E-04)
number of electron 379.0000136 magnetization
augmentation part 18.6977612 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2507
2.2647 1.0525 1.0525 0.9417 0.9417
free energy = -0.629323448310E+03 energy without entropy= -0.629267929662E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 7) ---------------------------------------
eigenvalue-minimisations : 2744
total energy-change (2. order) : 0.2919220E-05 (-0.1266109E-05)
number of electron 379.0000136 magnetization
augmentation part 18.6977612 magnetization
free energy = -0.629323445391E+03 energy without entropy= -0.629267926568E+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 -86.7968 2 -84.8586 3 -86.6136 4 -86.0665 5 -86.4507
6 -86.2303 7 -86.3943 8 -86.3016 9 -86.4663 10 -87.0413
11 -86.9793 12 -86.2639 13 -86.4970 14 -85.8865 15 -86.5997
16 -86.4647 17 -86.2227 18 -86.7112 19 -85.8926 20 -86.6672
21 -85.9010 22 -87.0259 23 -86.7059 24 -86.6322 25 -86.2231
26 -73.1067 27 -72.5737 28 -72.7235 29 -72.3720 30 -72.2775
31 -72.8571 32 -72.6936 33 -73.0428 34 -72.8649 35 -72.5565
36 -72.5073 37 -72.5232 38 -72.9623 39 -72.6093 40 -72.6933
41 -72.9053 42 -72.1802 43 -72.6744 44 -72.5604 45 -72.5728
46 -72.7031 47 -73.0150 48 -73.0749 49 -72.2061 50 -72.6769
51 -72.8996 52 -72.8430 53 -72.6836 54 -72.8340 55 -73.1068
56 -72.9336 57 -65.4871 58 -64.8213 59 -65.0907 60 -64.8424
61 -64.8133 62 -65.2152 63 -64.6219 64 -64.7392 65 -49.9827
66 -50.1713 67 -50.0407 68 -49.9788 69 -50.7070 70 -49.8729
71 -50.0931 72 -30.4571 73 -36.3194 74 -35.6314 75 -36.0927
76 -35.8757 77 -35.7961 78 -35.9888 79 -35.5999 80 -34.4834
81 -34.4362 82 -34.1878 83 -34.4878 84 -34.0023 85 -34.3916
86 -34.2591 87 -34.3705 88 -34.3627 89 -34.2873 90 -34.2835
91 -33.7819 92 -34.1673 93 -34.1177 94 -35.6531
E-fermi : 4.3108 XC(G=0): -9.0613 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2660 2.00000
2 -18.1267 2.00000
3 -17.9882 2.00000
4 -17.7120 2.00000
5 -17.6464 2.00000
6 -17.5907 2.00000
7 -17.4441 2.00000
8 -17.4271 2.00000
9 -17.2881 2.00000
10 -17.2335 2.00000
11 -17.1724 2.00000
12 -17.0514 2.00000
13 -17.0302 2.00000
14 -16.8850 2.00000
15 -16.8329 2.00000
16 -16.7911 2.00000
17 -16.7640 2.00000
18 -16.7113 2.00000
19 -16.6689 2.00000
20 -16.6228 2.00000
21 -16.5823 2.00000
22 -16.5425 2.00000
23 -16.4990 2.00000
24 -16.4039 2.00000
25 -16.3844 2.00000
26 -16.3054 2.00000
27 -16.2668 2.00000
28 -16.2215 2.00000
29 -16.1955 2.00000
30 -16.1326 2.00000
31 -15.8998 2.00000
32 -13.9744 2.00000
33 -13.5473 2.00000
34 -13.5403 2.00000
35 -13.2440 2.00000
36 -13.0057 2.00000
37 -12.9688 2.00000
38 -12.7561 2.00000
39 -12.6577 2.00000
40 -10.0319 2.00000
41 -9.9465 2.00000
42 -9.5369 2.00000
43 -9.4622 2.00000
44 -9.2463 2.00000
45 -9.0960 2.00000
46 -8.5306 2.00000
47 -7.6164 2.00000
48 -7.3079 2.00000
49 -7.0536 2.00000
50 -6.8707 2.00000
51 -6.7525 2.00000
52 -6.6821 2.00000
53 -6.6461 2.00000
54 -6.5038 2.00000
55 -6.3930 2.00000
56 -6.2817 2.00000
57 -6.0964 2.00000
58 -5.8467 2.00000
59 -5.7832 2.00000
60 -5.6049 2.00000
61 -5.5029 2.00000
62 -5.4304 2.00000
63 -5.2106 2.00000
64 -5.0649 2.00000
65 -4.9404 2.00000
66 -4.8638 2.00000
67 -4.8136 2.00000
68 -4.7448 2.00000
69 -4.6777 2.00000
70 -4.5341 2.00000
71 -4.4981 2.00000
72 -4.4093 2.00000
73 -4.3910 2.00000
74 -4.2428 2.00000
75 -4.1543 2.00000
76 -4.0912 2.00000
77 -4.0321 2.00000
78 -3.9731 2.00000
79 -3.8731 2.00000
80 -3.7783 2.00000
81 -3.7531 2.00000
82 -3.7008 2.00000
83 -3.6228 2.00000
84 -3.6010 2.00000
85 -3.5646 2.00000
86 -3.5079 2.00000
87 -3.3923 2.00000
88 -3.3679 2.00000
89 -3.3303 2.00000
90 -3.2921 2.00000
91 -3.2019 2.00000
92 -3.1211 2.00000
93 -3.0990 2.00000
94 -2.9571 2.00000
95 -2.8980 2.00000
96 -2.8793 2.00000
97 -2.7607 2.00000
98 -2.7458 2.00000
99 -2.6612 2.00000
100 -2.6287 2.00000
101 -2.5879 2.00000
102 -2.5522 2.00000
103 -2.4581 2.00000
104 -2.4214 2.00000
105 -2.3528 2.00000
106 -2.2750 2.00000
107 -2.2540 2.00000
108 -2.1987 2.00000
109 -2.1069 2.00000
110 -2.0867 2.00000
111 -2.0760 2.00000
112 -1.9080 2.00000
113 -1.8297 2.00000
114 -1.7851 2.00000
115 -1.7523 2.00000
116 -1.7249 2.00000
117 -1.6648 2.00000
118 -1.6311 2.00000
119 -1.6105 2.00000
120 -1.5215 2.00000
121 -1.4790 2.00000
122 -1.3846 2.00000
123 -1.3553 2.00000
124 -1.3316 2.00000
125 -1.2880 2.00000
126 -1.2735 2.00000
127 -1.2364 2.00000
128 -1.1789 2.00000
129 -1.0251 2.00000
130 -1.0191 2.00000
131 -0.9819 2.00000
132 -0.9606 2.00000
133 -0.9381 2.00000
134 -0.8913 2.00000
135 -0.8288 2.00000
136 -0.7876 2.00000
137 -0.7341 2.00000
138 -0.7103 2.00000
139 -0.6515 2.00000
140 -0.6460 2.00000
141 -0.5907 2.00000
142 -0.5606 2.00000
143 -0.4881 2.00000
144 -0.4531 2.00000
145 -0.4379 2.00000
146 -0.4052 2.00000
147 -0.3531 2.00000
148 -0.3487 2.00000
149 -0.3184 2.00000
150 -0.3027 2.00000
151 -0.2585 2.00000
152 -0.2210 2.00000
153 -0.1769 2.00000
154 -0.1276 2.00000
155 -0.0659 2.00000
156 -0.0114 2.00000
157 0.0019 2.00000
158 0.0528 2.00000
159 0.1276 2.00000
160 0.1479 2.00000
161 0.2008 2.00000
162 0.2152 2.00000
163 0.2605 2.00000
164 0.2863 2.00000
165 0.3549 2.00000
166 0.3942 2.00000
167 0.4716 2.00000
168 0.5204 2.00000
169 0.5586 2.00000
170 0.6237 2.00000
171 0.6752 2.00000
172 0.6979 2.00000
173 0.7760 2.00000
174 0.8330 2.00000
175 0.9119 2.00000
176 0.9706 2.00000
177 0.9948 2.00000
178 1.0935 2.00000
179 1.2050 2.00000
180 1.3744 2.00000
181 1.4894 2.00000
182 1.5680 2.00000
183 1.6598 2.00000
184 1.8178 2.00000
185 1.9215 2.00000
186 2.3165 2.00000
187 2.6917 2.00000
188 3.0249 2.00000
189 3.5529 2.00000
190 4.3121 0.98958
191 5.1041 -0.00000
192 6.0429 -0.00000
193 6.2601 -0.00000
194 6.5627 -0.00000
195 6.9886 -0.00000
196 7.1148 -0.00000
197 7.1814 -0.00000
198 7.3355 -0.00000
199 7.4797 -0.00000
200 7.5471 -0.00000
201 7.8200 -0.00000
202 7.9526 -0.00000
203 8.0163 -0.00000
204 8.0904 -0.00000
205 8.2496 -0.00000
206 8.2808 -0.00000
207 8.3600 -0.00000
208 8.4440 -0.00000
209 8.4839 -0.00000
210 8.6586 -0.00000
211 8.7205 -0.00000
212 8.7895 -0.00000
213 8.7967 -0.00000
214 8.8831 -0.00000
215 8.9445 -0.00000
216 8.9887 -0.00000
217 9.0285 -0.00000
218 9.0821 -0.00000
219 9.1770 -0.00000
220 9.2898 -0.00000
221 9.3171 -0.00000
222 9.3931 -0.00000
223 9.4500 -0.00000
224 9.5125 -0.00000
225 9.5585 -0.00000
226 9.6099 -0.00000
227 9.7101 0.00000
228 9.7598 0.00000
229 9.8921 0.00000
230 9.9344 0.00000
231 9.9588 0.00000
232 9.9967 0.00000
233 10.0796 0.00000
234 10.0988 0.00000
235 10.1464 0.00000
236 10.2049 0.00000
237 10.3061 0.00000
238 10.3249 0.00000
239 10.4301 0.00000
240 10.4508 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2416 2.00000
2 -18.1561 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.812 26.248 0.006 0.017 -0.000 0.011 0.032 -0.001
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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 -4021.49653 -4111.37030 -3757.80033 314.46865 -275.19594 271.59361
Hartree 2754.77047 2550.62317 2814.08437 -14.48507 -188.94886 87.78464
E(xc) -1641.95450 -1641.56550 -1641.87603 0.27659 -0.43432 0.62999
Local -3999.80929 -3654.75885 -4275.18007 -272.16353 453.81761 -333.70553
n-local -105.42689 -101.97294 -101.50534 13.99236 -1.35554 -0.42874
augment 90.81970 89.00650 86.75433 -2.91962 -0.73126 -1.25536
Kinetic 6450.02070 6396.73859 6400.88275 -49.68519 11.69485 -33.93473
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.3013128 4.0783406 2.7373366 -10.5157995 -1.1534535 -9.3161211
in kB 6.5709852 6.2303572 4.1817462 -16.0646680 -1.7620959 -14.2319558
external PRESSURE = 5.6610295 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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0.159E+02 0.633E+02 0.326E+02 -.159E+02 -.691E+02 -.364E+02 -.764E-01 0.592E+01 0.376E+01 0.293E-04 -.500E-03 -.643E-03
-.612E+02 0.265E+02 0.287E+02 0.667E+02 -.288E+02 -.325E+02 -.544E+01 0.226E+01 0.374E+01 0.214E-03 0.245E-03 -.745E-03
0.182E+02 0.134E+02 -.475E+02 -.212E+02 -.153E+02 0.540E+02 0.300E+01 0.179E+01 -.634E+01 -.244E-03 -.507E-03 -.357E-03
-.119E+02 -.599E+02 0.369E+02 0.119E+02 0.645E+02 -.420E+02 -.531E-01 -.458E+01 0.515E+01 -.181E-03 -.486E-03 0.119E-02
0.381E+02 -.344E+02 0.651E+01 -.426E+02 0.398E+02 -.569E+01 0.442E+01 -.543E+01 -.844E+00 0.360E-03 -.419E-03 -.921E-03
-.829E+01 0.188E+02 0.395E+02 0.915E+01 -.203E+02 -.445E+02 -.904E+00 0.154E+01 0.502E+01 -.350E-03 -.311E-03 -.603E-04
0.680E+01 -.427E+02 -.207E+02 -.648E+01 0.461E+02 0.246E+02 -.323E+00 -.347E+01 -.381E+01 0.195E-03 -.211E-03 -.257E-03
0.186E+02 -.186E+02 0.264E+02 -.210E+02 0.214E+02 -.307E+02 0.229E+01 -.274E+01 0.425E+01 0.567E-03 0.869E-03 0.445E-03
0.312E+02 -.116E+02 0.165E+02 -.355E+02 0.144E+02 -.184E+02 0.426E+01 -.286E+01 0.189E+01 0.311E-04 -.631E-03 -.542E-03
0.468E+01 -.278E+02 0.401E+01 -.271E+01 0.330E+02 -.335E+01 -.212E+01 -.529E+01 -.764E+00 -.628E-03 0.755E-03 0.126E-03
-.144E+02 -.798E+01 -.354E+02 0.164E+02 0.895E+01 0.404E+02 -.197E+01 -.105E+01 -.498E+01 -.188E-03 -.264E-03 -.700E-03
-.356E+02 0.281E+02 -.108E+02 0.398E+02 -.309E+02 0.127E+02 -.422E+01 0.278E+01 -.188E+01 0.446E-03 0.465E-03 0.911E-03
-.284E+02 -.214E+02 -.114E+02 0.327E+02 0.244E+02 0.128E+02 -.427E+01 -.313E+01 -.140E+01 -.225E-03 -.491E-03 0.669E-03
-.363E+02 0.160E+02 0.809E+01 0.413E+02 -.176E+02 -.820E+01 -.502E+01 0.159E+01 0.547E-01 0.558E-03 -.371E-03 0.157E-03
0.311E+02 -.867E+01 -.383E+02 -.347E+02 0.916E+01 0.428E+02 0.364E+01 -.336E+00 -.429E+01 0.605E-03 0.538E-03 0.108E-02
0.113E+02 0.320E+02 -.187E+02 -.131E+02 -.363E+02 0.216E+02 0.180E+01 0.430E+01 -.296E+01 0.194E-03 -.936E-04 -.145E-03
0.466E+02 -.133E+02 0.364E+02 -.508E+02 0.138E+02 -.396E+02 0.411E+01 -.421E+00 0.314E+01 -.492E-03 0.882E-03 0.581E-03
0.291E+01 -.447E+02 0.176E+02 -.531E+01 0.493E+02 -.194E+02 0.243E+01 -.469E+01 0.174E+01 -.531E-03 -.269E-03 -.715E-03
0.202E+02 0.359E+02 0.295E+02 -.228E+02 -.391E+02 -.329E+02 0.279E+01 0.309E+01 0.335E+01 0.868E-04 0.450E-03 0.113E-02
0.180E+02 -.559E+02 -.533E+02 -.193E+02 0.616E+02 0.586E+02 0.123E+01 -.520E+01 -.495E+01 -.421E-03 0.373E-03 -.135E-02
-----------------------------------------------------------------------------------------------
0.579E+02 -.118E+03 -.314E+02 0.195E-12 0.178E-12 -.313E-12 -.579E+02 0.118E+03 0.315E+02 -.185E-01 -.210E-01 -.165E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.11769 6.45037 8.61843 -0.060800 0.022580 -0.270483
7.96673 5.43854 8.31385 0.089327 -0.008518 -0.011930
3.48003 4.55121 0.04819 0.087008 -0.183878 0.217596
2.14417 8.23277 2.70184 -0.084668 -0.003663 -0.031567
6.92902 8.39924 0.26246 0.022070 -0.077206 0.019999
6.22470 5.49569 6.84591 0.006414 -0.050952 -0.085407
2.16010 1.22408 5.11605 -0.125988 -0.029948 -0.032605
5.34447 4.57341 2.71112 -0.209191 0.070179 -0.592750
5.46892 1.08956 9.42891 0.042058 0.010879 -0.207539
0.15231 4.90664 5.49434 -0.134799 -0.011333 -0.121847
4.40238 0.09331 6.89603 0.145612 0.019463 0.131804
2.25764 2.42595 9.79318 -0.019196 -0.018468 -0.106515
10.06231 1.10782 8.94975 -0.013776 0.108320 0.034178
8.59932 8.90383 4.22486 -0.070677 -0.031003 -0.121673
6.03639 1.71157 2.11272 0.111441 -0.088786 0.054108
9.98042 7.09962 0.73337 -0.103148 -0.100770 -0.054425
8.79033 3.43398 7.41212 0.012213 0.044524 0.082600
6.15779 2.54823 7.00671 0.086994 -0.008544 0.007593
1.45985 2.10513 2.36151 -0.033300 0.071962 -0.148608
5.88251 8.21540 5.45490 0.071199 -0.056769 0.062457
0.24907 9.49204 6.51435 -0.067431 -0.044963 -0.020606
5.05492 8.97532 2.59236 0.022394 0.043116 0.066981
0.25557 6.93948 7.81578 -0.068916 -0.034889 0.051272
8.29561 5.95216 3.20990 0.421460 0.088117 -0.160240
9.26690 1.30931 1.83025 0.064497 -0.066413 -0.089600
6.11662 7.42910 9.37023 0.121955 0.151045 0.148715
4.72130 4.59494 1.13557 0.316798 -0.015474 0.122471
2.04369 1.01597 3.48721 0.141211 0.089034 0.103270
2.35901 1.59977 1.04737 -0.018762 -0.074880 0.128431
3.67293 3.14229 9.25723 -0.162183 -0.032068 0.016640
5.57696 4.00404 6.55966 0.002279 -0.106406 0.034511
6.05588 8.14575 1.62445 -0.021655 0.003390 0.163141
6.19317 6.61777 5.63134 0.014910 -0.055167 -0.039943
4.23786 0.43632 8.49970 -0.019569 0.047705 0.085483
5.13012 1.64305 0.74902 -0.032838 -0.001045 0.125179
8.14535 7.55890 3.41867 -0.045145 0.218221 0.069008
6.14520 2.36081 8.62084 -0.112613 -0.063384 0.081519
5.35467 1.31689 6.31880 -0.010038 0.013242 -0.026093
0.52725 6.66089 9.42857 0.023581 -0.032620 -0.089469
1.51214 1.39992 8.75005 0.085249 0.220575 0.128923
1.35698 4.50177 4.47449 -0.005510 -0.067081 0.044053
8.78417 6.86869 7.69059 -0.005714 -0.062795 -0.014951
1.05086 7.93699 1.47934 0.051143 0.023945 -0.007820
7.72669 2.43860 6.58362 -0.055630 0.104543 -0.007976
9.34367 2.56232 8.69723 -0.059328 -0.018021 -0.018995
6.84499 5.26435 2.87073 -0.112271 -0.040135 -0.005972
4.96356 8.32901 4.10092 -0.072837 0.081820 -0.112723
5.01655 8.70941 6.79067 -0.009916 -0.000606 0.061454
9.82619 8.55184 5.26981 0.072775 0.025613 0.057133
3.53609 8.86812 1.97690 0.051349 0.018253 0.021974
5.77675 0.26624 2.83036 -0.073708 0.030969 0.048312
0.79741 5.78911 6.74056 0.001227 0.127733 -0.098716
9.94848 3.50243 6.24100 0.011410 -0.055654 0.006837
9.05050 5.45590 4.60908 0.144517 -0.325788 0.223479
2.75953 2.74040 5.38350 -0.148128 -0.046934 -0.162022
9.73630 0.67501 0.35218 0.012288 -0.011904 0.022230
3.66271 6.06928 9.40768 0.069559 -0.101184 -0.035574
8.63181 8.15433 0.45481 0.035686 0.040032 -0.009801
3.17387 0.00596 5.74319 -0.092911 0.067850 -0.033926
1.21605 8.33298 7.37590 -0.051356 0.030709 -0.026448
5.45420 2.91987 3.15515 0.050069 0.178047 -0.102165
7.70721 2.03747 1.63953 -0.206105 0.049995 0.029268
0.70076 0.86782 5.87665 0.022728 0.069165 0.133483
3.70095 4.96247 4.91222 0.053452 -0.458438 -0.176204
6.80195 10.01088 9.56073 -0.079733 0.055865 -0.024781
9.31320 0.12789 3.22539 -0.069155 -0.098040 0.042784
1.62448 4.08828 0.11653 0.554874 -0.053485 0.010056
9.29340 10.00921 7.86753 -0.029571 -0.004102 0.007430
4.03949 5.51938 3.61537 -0.092481 0.096518 0.065511
7.22408 9.42176 5.31039 -0.023112 -0.023059 -0.056915
9.40850 5.64038 1.74895 0.000513 -0.044979 -0.025724
2.58912 4.01792 4.90729 0.051232 0.056223 0.178467
2.79402 6.43481 9.01104 -0.095349 0.068087 0.006006
9.04050 9.10325 0.36906 -0.057134 -0.072680 -0.015271
3.18060 9.29752 5.19928 -0.021408 0.069916 0.003607
1.99968 7.98517 6.81732 0.064650 0.001022 -0.034992
5.03098 2.66553 4.04312 -0.041501 -0.113977 0.170294
7.70981 2.72143 0.86851 -0.020700 -0.019914 0.055177
0.04400 1.64090 6.00682 -0.011438 -0.036458 -0.026866
6.98209 9.69616 8.52273 -0.047778 -0.051477 0.026864
9.36912 0.88363 4.04026 -0.005312 -0.077955 0.034930
1.20058 4.62244 9.42425 -0.068310 0.117826 -0.053888
8.43231 0.40943 7.48848 -0.009544 -0.029021 0.001483
4.44101 6.52607 3.75471 -0.142657 -0.095129 -0.102989
7.61553 9.62703 6.30763 0.013059 -0.073565 -0.032024
0.11266 5.06961 2.11701 -0.041866 0.040481 0.064652
7.65787 0.47438 9.83642 -0.028434 -0.038694 0.010949
0.20491 9.94872 3.19378 0.014155 -0.021785 -0.059327
0.93751 4.15086 0.95178 0.087736 0.157935 0.133007
8.94476 9.15772 8.46133 0.004781 0.035726 -0.109046
3.16370 5.60906 2.93664 -0.082294 0.099900 -0.030506
6.73630 0.17708 4.96107 0.032451 -0.016362 -0.053262
8.83855 4.99607 1.05795 0.107536 -0.075021 -0.069965
3.51189 5.69202 5.58508 -0.119978 0.460867 0.324830
-----------------------------------------------------------------------------------
total drift: -0.022594 0.037521 0.047271
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.3234453912 eV
energy without entropy= -629.2679265677 energy(sigma->0) = -629.30493912
d Force = 0.7999277E-02[ 0.922E-04, 0.159E-01] d Energy = 0.8031381E-02-0.321E-04
d Force = 0.2611246E+01[ 0.259E+01, 0.263E+01] d Ewald = 0.2611218E+01 0.279E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.3353334E-01 (-0.1130712E+01)
number of electron 379.0000135 magnetization
augmentation part 18.6919889 magnetization
free energy = -0.629356981648E+03 energy without entropy= -0.629301453683E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 2) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) :-0.1898239E-01 (-0.2383431E-01)
number of electron 379.0000135 magnetization
augmentation part 18.6964140 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8507
0.8507
free energy = -0.629375964043E+03 energy without entropy= -0.629320436417E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 3) ---------------------------------------
eigenvalue-minimisations : 4552
total energy-change (2. order) : 0.2002896E-02 (-0.5473586E-03)
number of electron 379.0000135 magnetization
augmentation part 18.6945770 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3579
1.0602 1.6555
free energy = -0.629373961148E+03 energy without entropy= -0.629318433033E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 4) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) : 0.8093387E-03 (-0.4733943E-03)
number of electron 379.0000135 magnetization
augmentation part 18.6925757 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2568
2.0038 0.9187 0.8480
free energy = -0.629373151809E+03 energy without entropy= -0.629317623104E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 5) ---------------------------------------
eigenvalue-minimisations : 4528
total energy-change (2. order) :-0.1418935E-04 (-0.9852885E-04)
number of electron 379.0000135 magnetization
augmentation part 18.6928478 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2725
2.2592 0.9900 0.9900 0.8507
free energy = -0.629373165998E+03 energy without entropy= -0.629317638159E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 6) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.1075322E-04 (-0.4505971E-04)
number of electron 379.0000135 magnetization
augmentation part 18.6933096 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2573
2.2560 1.0547 1.0547 0.9606 0.9606
free energy = -0.629373155245E+03 energy without entropy= -0.629317628204E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 7) ---------------------------------------
eigenvalue-minimisations : 4032
total energy-change (2. order) : 0.5863152E-05 (-0.4958777E-05)
number of electron 379.0000135 magnetization
augmentation part 18.6933096 magnetization
free energy = -0.629373149382E+03 energy without entropy= -0.629317622284E+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 -86.7987 2 -84.8605 3 -86.6104 4 -86.0662 5 -86.4420
6 -86.2436 7 -86.3767 8 -86.2978 9 -86.4631 10 -87.0427
11 -86.9863 12 -86.2710 13 -86.5053 14 -85.8832 15 -86.5727
16 -86.4951 17 -86.2200 18 -86.7092 19 -85.8854 20 -86.6712
21 -85.8951 22 -87.0044 23 -86.6999 24 -86.6717 25 -86.2154
26 -73.1022 27 -72.5992 28 -72.6955 29 -72.3636 30 -72.2793
31 -72.8469 32 -72.6728 33 -73.0413 34 -72.8763 35 -72.5315
36 -72.5456 37 -72.5307 38 -72.9653 39 -72.6295 40 -72.6901
41 -72.8947 42 -72.1889 43 -72.6887 44 -72.5588 45 -72.5753
46 -72.6813 47 -73.0049 48 -73.1015 49 -72.2007 50 -72.6659
51 -72.8891 52 -72.8223 53 -72.6672 54 -72.8759 55 -73.0855
56 -72.9361 57 -65.4781 58 -64.8378 59 -65.0795 60 -64.8397
61 -64.7837 62 -65.2015 63 -64.6109 64 -64.7519 65 -49.9775
66 -50.1638 67 -50.0512 68 -49.9797 69 -50.7100 70 -49.8719
71 -50.1328 72 -30.4355 73 -36.3035 74 -35.6638 75 -36.0728
76 -35.8692 77 -35.7171 78 -35.9839 79 -35.5877 80 -34.4756
81 -34.4224 82 -34.1780 83 -34.4915 84 -33.9929 85 -34.3880
86 -34.2929 87 -34.3656 88 -34.3515 89 -34.2453 90 -34.3000
91 -33.7803 92 -34.1665 93 -34.1426 94 -35.5533
E-fermi : 4.3174 XC(G=0): -9.0619 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2666 2.00000
2 -18.1192 2.00000
3 -17.9838 2.00000
4 -17.7106 2.00000
5 -17.6391 2.00000
6 -17.5906 2.00000
7 -17.4420 2.00000
8 -17.4230 2.00000
9 -17.2984 2.00000
10 -17.2370 2.00000
11 -17.1697 2.00000
12 -17.0422 2.00000
13 -17.0199 2.00000
14 -16.8825 2.00000
15 -16.8391 2.00000
16 -16.7907 2.00000
17 -16.7655 2.00000
18 -16.7118 2.00000
19 -16.6623 2.00000
20 -16.6264 2.00000
21 -16.5730 2.00000
22 -16.5421 2.00000
23 -16.4939 2.00000
24 -16.4016 2.00000
25 -16.3756 2.00000
26 -16.3041 2.00000
27 -16.2759 2.00000
28 -16.2214 2.00000
29 -16.2015 2.00000
30 -16.1279 2.00000
31 -15.9126 2.00000
32 -13.9560 2.00000
33 -13.5365 2.00000
34 -13.5241 2.00000
35 -13.2214 2.00000
36 -13.0068 2.00000
37 -12.9903 2.00000
38 -12.7094 2.00000
39 -12.6431 2.00000
40 -10.0310 2.00000
41 -9.9392 2.00000
42 -9.5613 2.00000
43 -9.4583 2.00000
44 -9.2474 2.00000
45 -9.1109 2.00000
46 -8.5008 2.00000
47 -7.6102 2.00000
48 -7.3085 2.00000
49 -7.0523 2.00000
50 -6.8632 2.00000
51 -6.7509 2.00000
52 -6.6772 2.00000
53 -6.6461 2.00000
54 -6.4979 2.00000
55 -6.3974 2.00000
56 -6.2810 2.00000
57 -6.1031 2.00000
58 -5.8352 2.00000
59 -5.7848 2.00000
60 -5.5974 2.00000
61 -5.4972 2.00000
62 -5.4275 2.00000
63 -5.2041 2.00000
64 -5.0540 2.00000
65 -4.9458 2.00000
66 -4.8611 2.00000
67 -4.8102 2.00000
68 -4.7394 2.00000
69 -4.6738 2.00000
70 -4.5269 2.00000
71 -4.4961 2.00000
72 -4.4034 2.00000
73 -4.3798 2.00000
74 -4.2385 2.00000
75 -4.1608 2.00000
76 -4.0882 2.00000
77 -4.0201 2.00000
78 -3.9618 2.00000
79 -3.8666 2.00000
80 -3.7783 2.00000
81 -3.7518 2.00000
82 -3.6978 2.00000
83 -3.6204 2.00000
84 -3.5966 2.00000
85 -3.5556 2.00000
86 -3.5096 2.00000
87 -3.3912 2.00000
88 -3.3626 2.00000
89 -3.3249 2.00000
90 -3.2906 2.00000
91 -3.1925 2.00000
92 -3.1124 2.00000
93 -3.0966 2.00000
94 -2.9573 2.00000
95 -2.8918 2.00000
96 -2.8738 2.00000
97 -2.7525 2.00000
98 -2.7450 2.00000
99 -2.6583 2.00000
100 -2.6281 2.00000
101 -2.5874 2.00000
102 -2.5465 2.00000
103 -2.4499 2.00000
104 -2.4308 2.00000
105 -2.3556 2.00000
106 -2.2702 2.00000
107 -2.2523 2.00000
108 -2.1941 2.00000
109 -2.1092 2.00000
110 -2.0829 2.00000
111 -2.0733 2.00000
112 -1.9054 2.00000
113 -1.8371 2.00000
114 -1.7938 2.00000
115 -1.7458 2.00000
116 -1.7199 2.00000
117 -1.6652 2.00000
118 -1.6258 2.00000
119 -1.6092 2.00000
120 -1.5181 2.00000
121 -1.4775 2.00000
122 -1.3816 2.00000
123 -1.3525 2.00000
124 -1.3278 2.00000
125 -1.2796 2.00000
126 -1.2711 2.00000
127 -1.2316 2.00000
128 -1.1748 2.00000
129 -1.0267 2.00000
130 -1.0183 2.00000
131 -0.9756 2.00000
132 -0.9564 2.00000
133 -0.9385 2.00000
134 -0.8880 2.00000
135 -0.8289 2.00000
136 -0.7803 2.00000
137 -0.7381 2.00000
138 -0.7062 2.00000
139 -0.6581 2.00000
140 -0.6438 2.00000
141 -0.5878 2.00000
142 -0.5587 2.00000
143 -0.4907 2.00000
144 -0.4511 2.00000
145 -0.4445 2.00000
146 -0.3997 2.00000
147 -0.3612 2.00000
148 -0.3538 2.00000
149 -0.3155 2.00000
150 -0.3040 2.00000
151 -0.2613 2.00000
152 -0.2225 2.00000
153 -0.1788 2.00000
154 -0.1303 2.00000
155 -0.0671 2.00000
156 -0.0123 2.00000
157 0.0019 2.00000
158 0.0559 2.00000
159 0.1184 2.00000
160 0.1573 2.00000
161 0.1998 2.00000
162 0.2147 2.00000
163 0.2660 2.00000
164 0.2935 2.00000
165 0.3590 2.00000
166 0.3949 2.00000
167 0.4633 2.00000
168 0.5204 2.00000
169 0.5582 2.00000
170 0.6199 2.00000
171 0.6799 2.00000
172 0.6850 2.00000
173 0.7738 2.00000
174 0.8330 2.00000
175 0.9216 2.00000
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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26.248 36.628 0.009 0.023 -0.001 0.016 0.044 -0.001
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total augmentation occupancy for first ion, spin component: 1
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-0.214 0.147 -0.685 0.061 -1.635 0.248 -0.001 0.531
------------------------ 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 -4021.92360 -4109.27042 -3761.59712 318.09769 -283.32873 275.01391
Hartree 2752.45265 2553.38613 2812.33467 -13.45238 -193.43994 89.45471
E(xc) -1641.85789 -1641.46005 -1641.77340 0.26638 -0.43518 0.63361
Local -3996.49039 -3659.76557 -4270.44418 -276.70111 466.19853 -338.48381
n-local -105.06868 -101.84869 -101.34375 14.16297 -1.50489 -0.45598
augment 90.79103 89.01400 86.74746 -2.94059 -0.71254 -1.24407
Kinetic 6449.09526 6396.35716 6400.43151 -49.50553 11.80470 -33.91223
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.3760449 3.7902193 1.7328622 -10.0725791 -1.4180370 -8.9938685
in kB 6.6851511 5.7902031 2.6472411 -15.3875737 -2.1662921 -13.7396603
external PRESSURE = 5.0408651 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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0.245E+02 -.704E+01 0.208E+02 -.215E+02 0.310E+01 -.208E+02 -.300E+01 0.400E+01 0.155E+00 -.296E-02 -.238E-02 0.148E-02
-.149E+02 -.426E+02 -.618E+02 0.313E+02 0.285E+02 0.693E+02 -.165E+02 0.142E+02 -.751E+01 -.118E-02 0.242E-02 -.296E-03
-.286E+01 0.248E+02 -.614E+01 -.398E+00 -.254E+02 0.890E+01 0.320E+01 0.619E+00 -.278E+01 0.558E-03 -.420E-02 -.117E-02
0.124E+02 -.271E+02 0.238E+02 -.172E+02 0.243E+02 -.270E+02 0.475E+01 0.272E+01 0.315E+01 -.186E-03 -.482E-02 -.726E-03
0.559E+02 -.633E+02 -.451E+02 -.557E+02 0.621E+02 0.459E+02 0.572E-01 0.113E+01 -.706E+00 0.442E-02 0.718E-02 0.166E-02
0.519E+01 0.264E+02 -.250E+01 -.270E+01 -.273E+02 0.126E+01 -.250E+01 0.992E+00 0.127E+01 -.430E-03 -.396E-02 -.208E-03
0.374E+02 -.455E+02 0.756E+02 -.349E+02 0.464E+02 -.799E+02 -.253E+01 -.940E+00 0.434E+01 -.323E-02 0.495E-02 -.177E-02
-.313E+02 -.334E+02 -.448E+01 0.326E+02 0.322E+02 0.253E+01 -.127E+01 0.128E+01 0.193E+01 0.239E-02 -.417E-02 0.297E-03
-.268E+02 0.589E+02 0.196E+02 0.260E+02 -.562E+02 -.188E+02 0.834E+00 -.275E+01 -.884E+00 0.195E-02 0.201E-02 -.789E-04
-.164E+02 -.294E+02 0.125E+02 0.184E+02 0.316E+02 -.122E+02 -.206E+01 -.224E+01 -.128E+00 -.367E-02 0.250E-02 -.886E-03
0.409E+02 -.294E+02 0.223E+02 -.470E+02 0.321E+02 -.247E+02 0.606E+01 -.263E+01 0.245E+01 -.472E-03 0.506E-03 0.461E-03
-.259E+02 -.369E+02 -.911E+00 0.286E+02 0.430E+02 0.395E+00 -.269E+01 -.618E+01 0.498E+00 0.285E-03 -.103E-02 -.539E-04
0.159E+02 0.630E+02 0.327E+02 -.158E+02 -.688E+02 -.365E+02 -.935E-01 0.589E+01 0.376E+01 -.523E-03 -.106E-02 0.248E-03
-.613E+02 0.263E+02 0.286E+02 0.668E+02 -.285E+02 -.323E+02 -.544E+01 0.223E+01 0.372E+01 -.606E-03 -.428E-03 0.519E-03
0.179E+02 0.133E+02 -.470E+02 -.208E+02 -.152E+02 0.532E+02 0.294E+01 0.178E+01 -.624E+01 0.439E-03 0.195E-03 -.457E-04
-.121E+02 -.599E+02 0.369E+02 0.121E+02 0.645E+02 -.420E+02 -.606E-01 -.460E+01 0.515E+01 0.651E-03 0.650E-03 -.129E-03
0.383E+02 -.343E+02 0.665E+01 -.428E+02 0.397E+02 -.584E+01 0.443E+01 -.543E+01 -.832E+00 -.289E-03 -.144E-03 0.108E-03
-.838E+01 0.188E+02 0.395E+02 0.924E+01 -.204E+02 -.445E+02 -.904E+00 0.154E+01 0.501E+01 0.251E-03 -.899E-03 -.144E-03
0.667E+01 -.426E+02 -.208E+02 -.634E+01 0.459E+02 0.246E+02 -.339E+00 -.346E+01 -.381E+01 -.993E-04 -.484E-03 0.161E-04
0.189E+02 -.182E+02 0.262E+02 -.213E+02 0.209E+02 -.304E+02 0.231E+01 -.267E+01 0.421E+01 -.200E-03 0.164E-02 0.132E-03
0.313E+02 -.116E+02 0.165E+02 -.356E+02 0.145E+02 -.184E+02 0.428E+01 -.285E+01 0.188E+01 0.171E-03 -.772E-03 -.321E-04
0.500E+01 -.276E+02 0.397E+01 -.303E+01 0.328E+02 -.330E+01 -.210E+01 -.531E+01 -.778E+00 -.432E-03 0.514E-03 -.154E-03
-.144E+02 -.810E+01 -.354E+02 0.164E+02 0.907E+01 0.403E+02 -.197E+01 -.105E+01 -.497E+01 0.383E-03 -.826E-03 0.283E-03
-.356E+02 0.280E+02 -.109E+02 0.398E+02 -.307E+02 0.128E+02 -.422E+01 0.276E+01 -.191E+01 0.570E-04 0.100E-02 0.103E-03
-.285E+02 -.212E+02 -.114E+02 0.328E+02 0.244E+02 0.128E+02 -.428E+01 -.312E+01 -.141E+01 0.451E-03 -.830E-03 -.215E-03
-.364E+02 0.159E+02 0.810E+01 0.414E+02 -.175E+02 -.822E+01 -.501E+01 0.157E+01 0.654E-01 -.317E-03 -.125E-02 -.297E-03
0.306E+02 -.877E+01 -.382E+02 -.340E+02 0.927E+01 0.424E+02 0.355E+01 -.361E+00 -.424E+01 -.491E-03 0.177E-02 0.504E-03
0.114E+02 0.321E+02 -.188E+02 -.132E+02 -.364E+02 0.217E+02 0.183E+01 0.433E+01 -.296E+01 0.207E-03 -.103E-02 0.509E-04
0.465E+02 -.132E+02 0.364E+02 -.507E+02 0.137E+02 -.395E+02 0.413E+01 -.414E+00 0.311E+01 -.116E-02 0.933E-03 -.658E-03
0.276E+01 -.448E+02 0.174E+02 -.514E+01 0.495E+02 -.192E+02 0.241E+01 -.470E+01 0.173E+01 0.771E-03 -.922E-03 0.561E-03
0.198E+02 0.359E+02 0.294E+02 -.224E+02 -.391E+02 -.328E+02 0.274E+01 0.310E+01 0.337E+01 0.592E-03 0.986E-03 -.694E-05
0.184E+02 -.557E+02 -.522E+02 -.197E+02 0.609E+02 0.570E+02 0.125E+01 -.507E+01 -.472E+01 -.686E-03 0.135E-02 0.560E-03
-----------------------------------------------------------------------------------------------
0.567E+02 -.119E+03 -.345E+02 0.146E-12 0.114E-12 -.639E-13 -.567E+02 0.119E+03 0.346E+02 -.111E-02 -.179E-01 0.488E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.11616 6.45705 8.61377 0.047524 0.066792 -0.249839
7.96760 5.43673 8.31168 0.070534 0.034456 0.025856
3.48852 4.54897 0.04541 0.142820 -0.172737 0.090720
2.14159 8.23314 2.69901 -0.026410 0.022138 -0.003505
6.92899 8.39766 0.26509 -0.042031 -0.008112 0.121537
6.22691 5.49125 6.84241 -0.054476 -0.053132 -0.080443
2.15967 1.22724 5.12106 -0.125546 -0.023251 -0.036110
5.34506 4.57614 2.70353 -0.262011 0.054498 -0.471745
5.46795 1.09056 9.42675 0.017241 0.005838 -0.000520
0.14955 4.90620 5.49020 0.049570 -0.099291 0.000386
4.40403 0.09290 6.89856 0.033231 0.043957 0.048861
2.26171 2.42679 9.79318 -0.082079 -0.092349 -0.012033
10.05997 1.10777 8.95182 -0.005048 0.123328 0.020744
8.59901 8.89847 4.22152 -0.009359 0.151428 0.017265
6.03731 1.70796 2.11440 0.056212 0.024431 0.104207
9.97953 7.09772 0.73066 -0.047191 -0.067909 -0.055469
8.79273 3.43810 7.41694 0.021040 -0.016727 0.005560
6.15923 2.54722 7.00739 0.029828 -0.008376 0.025468
1.46012 2.10873 2.35994 -0.028679 0.021915 -0.077179
5.88179 8.21537 5.45742 0.030745 -0.068900 -0.032898
0.24829 9.49057 6.51406 -0.068159 0.007956 -0.055387
5.05368 8.97499 2.59601 0.027263 0.072119 0.027131
0.25520 6.93932 7.81537 -0.036650 -0.076771 -0.027570
8.30029 5.95120 3.20662 0.191655 0.063110 -0.107836
9.26683 1.31000 1.82974 0.005325 -0.060917 -0.029739
6.11414 7.43204 9.37897 -0.012320 -0.032169 -0.005473
4.73432 4.59728 1.12423 0.302836 -0.034930 0.180750
2.04381 1.02444 3.49370 0.103408 0.102940 -0.015100
2.35461 1.59207 1.04780 -0.000194 -0.004684 0.020408
3.67371 3.13651 9.24898 -0.097361 0.036532 0.078439
5.57183 3.99954 6.55802 0.051505 -0.016411 0.071643
6.05826 8.14602 1.63260 0.034762 0.016299 0.075085
6.18996 6.61809 5.63112 0.042566 -0.101861 -0.019983
4.23539 0.43990 8.50028 -0.028830 0.011295 0.070299
5.13056 1.64069 0.75276 -0.050992 -0.035966 -0.031806
8.14310 7.55918 3.41993 -0.022025 -0.037431 -0.021416
6.14472 2.36015 8.62288 -0.074896 -0.018546 0.008963
5.35238 1.31750 6.31847 0.043370 0.012763 -0.006314
0.52861 6.65902 9.42587 0.010834 -0.034402 -0.018653
1.50874 1.40656 8.75024 0.069684 0.203476 0.126810
1.35811 4.49657 4.47262 -0.050413 0.023309 0.074245
8.78549 6.86572 7.69035 -0.055287 -0.040033 -0.020631
1.05210 7.93579 1.47629 -0.013426 -0.006349 -0.059071
7.72735 2.44407 6.58662 -0.026074 0.087383 -0.008393
9.34077 2.56346 8.70139 -0.047227 -0.041109 0.002100
6.84397 5.26714 2.86235 0.020585 0.021889 0.031603
4.96180 8.32534 4.10074 -0.054274 0.086299 0.011137
5.01674 8.70906 6.79326 -0.005551 -0.004720 0.077629
9.82685 8.55019 5.26955 0.026708 0.022243 0.007998
3.53595 8.87115 1.97749 0.017099 -0.006238 0.029694
5.77309 0.26689 2.83610 -0.062217 0.010144 0.060065
0.79674 5.79218 6.73579 -0.016919 0.093858 -0.136428
9.94960 3.50341 6.24355 0.008127 -0.041875 0.022785
9.04386 5.44390 4.61115 0.057841 -0.212397 0.052612
2.76065 2.74417 5.38070 -0.123269 -0.124194 -0.080196
9.73458 0.67266 0.35433 0.024430 -0.018207 -0.045442
3.66483 6.06520 9.40082 0.023519 -0.062750 -0.045989
8.63073 8.15215 0.45223 0.044978 -0.034971 0.013897
3.17168 0.00504 5.74536 -0.036681 0.048354 0.009767
1.21332 8.33103 7.37357 0.019598 0.058670 -0.012825
5.45531 2.92217 3.15458 -0.031792 0.126709 0.022943
7.70409 2.03750 1.63967 -0.091307 0.006849 0.039912
0.69853 0.86854 5.87806 0.042734 0.059422 0.139136
3.70741 4.95888 4.91561 -0.010752 -0.008983 0.012948
6.79844 10.00880 9.56039 -0.055589 0.045978 -0.023413
9.31081 0.12489 3.22405 -0.032981 -0.068332 0.019336
1.64340 4.09611 0.12008 0.231822 -0.063435 0.123187
9.29271 10.00895 7.86598 -0.016537 0.044589 0.020992
4.03506 5.52258 3.61547 -0.021180 -0.004366 -0.005376
7.22377 9.41889 5.30767 0.002074 0.002286 -0.018898
9.40835 5.63840 1.74738 0.065292 -0.055893 -0.069591
2.59317 4.02194 4.90959 -0.049711 -0.037986 0.162040
2.79193 6.43580 9.01581 -0.057619 0.044578 0.022367
9.03571 9.10044 0.36736 -0.008096 -0.005455 -0.019114
3.18119 9.29749 5.19804 -0.025117 0.113629 0.022839
2.00078 7.98714 6.81660 0.029063 0.003152 -0.012521
5.03140 2.66498 4.04705 0.038448 -0.038552 -0.015858
7.70760 2.72281 0.87047 -0.033903 -0.012259 0.044149
0.03991 1.64029 6.00647 -0.013790 -0.037718 -0.024077
6.97934 9.69304 8.52219 -0.044526 -0.050177 0.047009
9.36959 0.87927 4.04014 -0.012642 -0.082571 0.035056
1.21041 4.62531 9.42439 -0.007067 0.071240 0.042132
8.43014 0.40695 7.48862 -0.014159 -0.007055 -0.013011
4.43290 6.52998 3.75716 -0.132201 -0.099156 -0.113203
7.61624 9.62552 6.30485 0.014867 -0.082508 -0.043578
0.11265 5.07116 2.12146 -0.033332 0.040766 0.045693
7.65510 0.47025 9.83772 -0.023199 -0.019377 0.000480
0.20384 9.94831 3.18976 0.007696 -0.027618 -0.055093
0.95746 4.16524 0.96379 0.217031 0.134788 -0.032026
8.94287 9.15868 8.45678 -0.011582 -0.020268 -0.059793
3.15408 5.61064 2.94204 -0.058629 0.088883 -0.019530
6.73943 0.17664 4.96025 0.022112 -0.019876 -0.063918
8.84618 4.99076 1.05161 0.098915 -0.055581 -0.024276
3.50631 5.70142 5.58640 -0.043584 0.144593 0.067383
-----------------------------------------------------------------------------------
total drift: -0.008416 0.047678 0.054358
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.3731493819 eV
energy without entropy= -629.3176222839 energy(sigma->0) = -629.35464035
d Force = 0.4961478E-01[ 0.331E-01, 0.661E-01] d Energy = 0.4970399E-01-0.892E-04
d Force = 0.2123853E+01[ 0.215E+01, 0.210E+01] d Ewald = 0.2124030E+01-0.177E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.049704 1 .order -0.049615 -0.066093 -0.033137
(g-gl).g = 0.162E+00 g.g = 0.164E+00 gl.gl = 0.151E+00
g(Force) = 0.164E+00 g(Stress)= 0.000E+00 ortho = 0.299E-03
gamma = 1.07511
trial = 0.40169
opt step = 0.80558 (harmonic = 0.80558) maximal distance =0.04000961
next E = -629.389719 (d E = -0.06627)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.6652440E-04 (-0.1142662E+01)
number of electron 379.0000119 magnetization
augmentation part 18.6870039 magnetization
free energy = -0.629373221769E+03 energy without entropy= -0.629317684423E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 2) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) :-0.1924611E-01 (-0.2414839E-01)
number of electron 379.0000119 magnetization
augmentation part 18.6915210 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8522
0.8522
free energy = -0.629392467877E+03 energy without entropy= -0.629336931144E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 3) ---------------------------------------
eigenvalue-minimisations : 4552
total energy-change (2. order) : 0.2019969E-02 (-0.5570614E-03)
number of electron 379.0000119 magnetization
augmentation part 18.6896155 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3547
1.0608 1.6485
free energy = -0.629390447908E+03 energy without entropy= -0.629334910876E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 4) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) : 0.8162798E-03 (-0.4767771E-03)
number of electron 379.0000119 magnetization
augmentation part 18.6875392 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2569
2.0014 0.9129 0.8564
free energy = -0.629389631629E+03 energy without entropy= -0.629334094192E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 5) ---------------------------------------
eigenvalue-minimisations : 4528
total energy-change (2. order) :-0.1371476E-04 (-0.9933095E-04)
number of electron 379.0000119 magnetization
augmentation part 18.6878115 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2730
2.2609 0.9906 0.9906 0.8501
free energy = -0.629389645343E+03 energy without entropy= -0.629334108819E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 6) ---------------------------------------
eigenvalue-minimisations : 4408
total energy-change (2. order) : 0.1069146E-04 (-0.4558992E-04)
number of electron 379.0000119 magnetization
augmentation part 18.6882956 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2576
2.2595 1.0533 1.0533 0.9609 0.9609
free energy = -0.629389634652E+03 energy without entropy= -0.629334098948E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 7) ---------------------------------------
eigenvalue-minimisations : 4080
total energy-change (2. order) : 0.6051141E-05 (-0.5045276E-05)
number of electron 379.0000119 magnetization
augmentation part 18.6882956 magnetization
free energy = -0.629389628601E+03 energy without entropy= -0.629334092850E+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 -86.8014 2 -84.8636 3 -86.6076 4 -86.0654 5 -86.4336
6 -86.2579 7 -86.3581 8 -86.2935 9 -86.4596 10 -87.0447
11 -86.9927 12 -86.2794 13 -86.5143 14 -85.8801 15 -86.5444
16 -86.5266 17 -86.2180 18 -86.7074 19 -85.8780 20 -86.6750
21 -85.8894 22 -86.9817 23 -86.6951 24 -86.7124 25 -86.2073
26 -73.0978 27 -72.6233 28 -72.6668 29 -72.3549 30 -72.2813
31 -72.8372 32 -72.6515 33 -73.0398 34 -72.8872 35 -72.5061
36 -72.5843 37 -72.5384 38 -72.9678 39 -72.6509 40 -72.6874
41 -72.8836 42 -72.1988 43 -72.7031 44 -72.5577 45 -72.5782
46 -72.6599 47 -72.9939 48 -73.1278 49 -72.1952 50 -72.6542
51 -72.8771 52 -72.8023 53 -72.6510 54 -72.9176 55 -73.0630
56 -72.9385 57 -65.4693 58 -64.8549 59 -65.0678 60 -64.8375
61 -64.7534 62 -65.1873 63 -64.5996 64 -64.7641 65 -49.9724
66 -50.1560 67 -50.0632 68 -49.9810 69 -50.7124 70 -49.8707
71 -50.1733 72 -30.4130 73 -36.2869 74 -35.6980 75 -36.0512
76 -35.8627 77 -35.6366 78 -35.9780 79 -35.5746 80 -34.4678
81 -34.4082 82 -34.1698 83 -34.4957 84 -33.9822 85 -34.3843
86 -34.3287 87 -34.3605 88 -34.3396 89 -34.2060 90 -34.3176
91 -33.7767 92 -34.1654 93 -34.1694 94 -35.4554
E-fermi : 4.3241 XC(G=0): -9.0627 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2678 2.00000
2 -18.1114 2.00000
3 -17.9790 2.00000
4 -17.7094 2.00000
5 -17.6322 2.00000
6 -17.5907 2.00000
7 -17.4418 2.00000
8 -17.4175 2.00000
9 -17.3113 2.00000
10 -17.2416 2.00000
11 -17.1670 2.00000
12 -17.0339 2.00000
13 -17.0082 2.00000
14 -16.8809 2.00000
15 -16.8466 2.00000
16 -16.7912 2.00000
17 -16.7670 2.00000
18 -16.7132 2.00000
19 -16.6546 2.00000
20 -16.6331 2.00000
21 -16.5621 2.00000
22 -16.5384 2.00000
23 -16.4881 2.00000
24 -16.4000 2.00000
25 -16.3646 2.00000
26 -16.3028 2.00000
27 -16.2820 2.00000
28 -16.2199 2.00000
29 -16.2060 2.00000
30 -16.1197 2.00000
31 -15.9262 2.00000
32 -13.9358 2.00000
33 -13.5274 2.00000
34 -13.5056 2.00000
35 -13.1991 2.00000
36 -13.0273 2.00000
37 -12.9935 2.00000
38 -12.6599 2.00000
39 -12.6273 2.00000
40 -10.0305 2.00000
41 -9.9318 2.00000
42 -9.5882 2.00000
43 -9.4543 2.00000
44 -9.2492 2.00000
45 -9.1256 2.00000
46 -8.4701 2.00000
47 -7.6039 2.00000
48 -7.3095 2.00000
49 -7.0512 2.00000
50 -6.8545 2.00000
51 -6.7490 2.00000
52 -6.6714 2.00000
53 -6.6470 2.00000
54 -6.4916 2.00000
55 -6.4018 2.00000
56 -6.2800 2.00000
57 -6.1098 2.00000
58 -5.8229 2.00000
59 -5.7866 2.00000
60 -5.5899 2.00000
61 -5.4913 2.00000
62 -5.4244 2.00000
63 -5.1976 2.00000
64 -5.0431 2.00000
65 -4.9521 2.00000
66 -4.8589 2.00000
67 -4.8056 2.00000
68 -4.7337 2.00000
69 -4.6691 2.00000
70 -4.5202 2.00000
71 -4.4931 2.00000
72 -4.3987 2.00000
73 -4.3660 2.00000
74 -4.2336 2.00000
75 -4.1673 2.00000
76 -4.0854 2.00000
77 -4.0075 2.00000
78 -3.9504 2.00000
79 -3.8596 2.00000
80 -3.7787 2.00000
81 -3.7500 2.00000
82 -3.6950 2.00000
83 -3.6207 2.00000
84 -3.5906 2.00000
85 -3.5457 2.00000
86 -3.5098 2.00000
87 -3.3917 2.00000
88 -3.3563 2.00000
89 -3.3183 2.00000
90 -3.2877 2.00000
91 -3.1831 2.00000
92 -3.1067 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 -4022.32976 -4107.13568 -3765.50718 321.86161 -291.40824 278.39631
Hartree 2750.08131 2556.20619 2810.53593 -12.36752 -197.90512 91.14303
E(xc) -1641.75486 -1641.34778 -1641.66404 0.25619 -0.43614 0.63721
Local -3993.12544 -3664.87065 -4265.54002 -281.41006 478.51430 -343.25639
n-local -104.69034 -101.71425 -101.19043 14.30679 -1.66795 -0.48701
augment 90.75568 89.01649 86.73616 -2.96264 -0.69380 -1.23160
Kinetic 6448.13511 6395.95813 6399.97271 -49.32309 11.91890 -33.88416
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.4493638 3.4901143 0.7208068 -9.6387201 -1.6780534 -8.6826002
in kB 6.7971582 5.3317418 1.1011548 -14.7247804 -2.5635113 -13.2641451
external PRESSURE = 4.4100183 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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0.461E+02 0.600E+02 0.673E+01 -.486E+02 -.559E+02 -.255E+01 0.246E+01 -.409E+01 -.414E+01 -.327E-02 -.483E-02 0.309E-02
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0.121E+02 -.271E+02 0.238E+02 -.169E+02 0.244E+02 -.269E+02 0.481E+01 0.273E+01 0.314E+01 -.165E-03 -.498E-02 -.785E-03
0.570E+02 -.630E+02 -.456E+02 -.570E+02 0.619E+02 0.465E+02 -.123E+00 0.106E+01 -.694E+00 0.426E-02 0.740E-02 0.145E-02
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0.378E+02 -.450E+02 0.763E+02 -.352E+02 0.460E+02 -.806E+02 -.250E+01 -.107E+01 0.429E+01 -.329E-02 0.499E-02 -.180E-02
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0.410E+02 -.297E+02 0.215E+02 -.470E+02 0.324E+02 -.239E+02 0.606E+01 -.265E+01 0.236E+01 -.525E-03 0.492E-03 0.459E-03
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0.158E+02 0.628E+02 0.329E+02 -.157E+02 -.685E+02 -.366E+02 -.111E+00 0.586E+01 0.377E+01 -.566E-03 -.110E-02 0.314E-03
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0.175E+02 0.133E+02 -.464E+02 -.203E+02 -.150E+02 0.524E+02 0.288E+01 0.176E+01 -.614E+01 0.481E-03 0.248E-03 -.194E-04
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0.385E+02 -.342E+02 0.678E+01 -.430E+02 0.396E+02 -.598E+01 0.444E+01 -.542E+01 -.820E+00 -.327E-03 -.125E-03 0.184E-03
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0.653E+01 -.425E+02 -.208E+02 -.620E+01 0.458E+02 0.247E+02 -.355E+00 -.345E+01 -.382E+01 -.981E-04 -.501E-03 0.361E-04
0.192E+02 -.178E+02 0.261E+02 -.215E+02 0.204E+02 -.301E+02 0.233E+01 -.261E+01 0.416E+01 -.272E-03 0.168E-02 0.102E-03
0.314E+02 -.116E+02 0.165E+02 -.357E+02 0.145E+02 -.184E+02 0.429E+01 -.284E+01 0.188E+01 0.196E-03 -.775E-03 0.104E-04
0.531E+01 -.274E+02 0.393E+01 -.334E+01 0.326E+02 -.326E+01 -.209E+01 -.532E+01 -.793E+00 -.427E-03 0.492E-03 -.146E-03
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-.287E+02 -.211E+02 -.114E+02 0.329E+02 0.243E+02 0.128E+02 -.428E+01 -.311E+01 -.143E+01 0.498E-03 -.851E-03 -.272E-03
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0.301E+02 -.888E+01 -.380E+02 -.332E+02 0.937E+01 0.420E+02 0.346E+01 -.384E+00 -.418E+01 -.560E-03 0.183E-02 0.422E-03
0.115E+02 0.322E+02 -.188E+02 -.134E+02 -.366E+02 0.217E+02 0.185E+01 0.436E+01 -.297E+01 0.219E-03 -.109E-02 0.598E-04
0.465E+02 -.130E+02 0.363E+02 -.506E+02 0.135E+02 -.394E+02 0.414E+01 -.406E+00 0.307E+01 -.122E-02 0.936E-03 -.711E-03
0.260E+01 -.449E+02 0.172E+02 -.498E+01 0.496E+02 -.190E+02 0.239E+01 -.471E+01 0.172E+01 0.844E-03 -.961E-03 0.638E-03
0.194E+02 0.360E+02 0.294E+02 -.220E+02 -.391E+02 -.328E+02 0.269E+01 0.311E+01 0.339E+01 0.620E-03 0.101E-02 -.936E-04
0.188E+02 -.554E+02 -.511E+02 -.200E+02 0.601E+02 0.554E+02 0.127E+01 -.494E+01 -.450E+01 -.697E-03 0.137E-02 0.639E-03
-----------------------------------------------------------------------------------------------
0.555E+02 -.121E+03 -.376E+02 0.590E-12 0.355E-13 0.142E-13 -.555E+02 0.121E+03 0.376E+02 -.414E-03 -.179E-01 0.123E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.11462 6.46376 8.60908 0.155692 0.103410 -0.224106
7.96848 5.43492 8.30951 0.049179 0.080657 0.064434
3.49705 4.54673 0.04263 0.212798 -0.155689 -0.030579
2.13899 8.23351 2.69616 0.037612 0.050237 0.028296
6.92896 8.39607 0.26774 -0.104275 0.065363 0.225683
6.22914 5.48679 6.83890 -0.118312 -0.047233 -0.071033
2.15923 1.23042 5.12609 -0.131379 -0.021910 -0.039447
5.34565 4.57888 2.69590 -0.310085 0.033370 -0.352317
5.46697 1.09156 9.42458 -0.006681 -0.004974 0.203702
0.14678 4.90575 5.48604 0.239566 -0.181961 0.131624
4.40568 0.09248 6.90111 -0.073933 0.065299 -0.036621
2.26580 2.42763 9.79318 -0.143781 -0.163960 0.084820
10.05761 1.10772 8.95390 0.004763 0.136235 0.014530
8.59871 8.89309 4.21817 0.050907 0.334411 0.157087
6.03823 1.70433 2.11609 0.002808 0.129719 0.144545
9.97864 7.09581 0.72793 0.002537 -0.031550 -0.065888
8.79513 3.44224 7.42179 0.029052 -0.080090 -0.071204
6.16068 2.54622 7.00806 -0.027940 -0.010403 0.045191
1.46039 2.11235 2.35836 -0.023661 -0.028295 -0.012770
5.88107 8.21533 5.45996 -0.005660 -0.078763 -0.130880
0.24750 9.48910 6.51376 -0.067172 0.061407 -0.091056
5.05243 8.97466 2.59968 0.029753 0.101990 -0.015531
0.25483 6.93916 7.81497 -0.003330 -0.118354 -0.108326
8.30500 5.95023 3.20331 -0.044251 0.035208 -0.056720
9.26676 1.31070 1.82923 -0.054528 -0.054802 0.031422
6.11165 7.43500 9.38777 -0.148791 -0.216329 -0.162926
4.74741 4.59963 1.11283 0.287161 -0.057273 0.241592
2.04394 1.03296 3.50022 0.063812 0.117389 -0.136668
2.35018 1.58432 1.04823 0.019590 0.068433 -0.084469
3.67450 3.13069 9.24069 -0.033238 0.104268 0.138910
5.56668 3.99502 6.55638 0.104889 0.072738 0.109473
6.06065 8.14629 1.64079 0.091690 0.028273 -0.015153
6.18672 6.61841 5.63089 0.071207 -0.150909 0.002101
4.23290 0.44350 8.50088 -0.038641 -0.025523 0.055650
5.13100 1.63833 0.75653 -0.070161 -0.069299 -0.188836
8.14084 7.55946 3.42120 -0.000032 -0.299262 -0.115819
6.14424 2.35949 8.62493 -0.035624 0.028294 -0.064117
5.35008 1.31812 6.31814 0.097740 0.012675 0.014604
0.52998 6.65714 9.42316 -0.001673 -0.037507 0.051448
1.50531 1.41324 8.75044 0.054308 0.186899 0.127553
1.35923 4.49135 4.47075 -0.096863 0.115302 0.104365
8.78681 6.86273 7.69010 -0.105126 -0.016438 -0.025836
1.05334 7.93459 1.47322 -0.078825 -0.038108 -0.113423
7.72802 2.44957 6.58964 0.003510 0.070823 -0.007922
9.33785 2.56460 8.70556 -0.035340 -0.063870 0.022781
6.84293 5.26995 2.85393 0.153109 0.082770 0.070267
4.96003 8.32164 4.10056 -0.036289 0.091293 0.136093
5.01692 8.70871 6.79586 -0.001020 -0.009180 0.095039
9.82752 8.54853 5.26930 -0.018778 0.018086 -0.040378
3.53581 8.87420 1.97809 -0.017371 -0.031790 0.037765
5.76941 0.26756 2.84187 -0.050311 -0.010616 0.071697
0.79607 5.79526 6.73100 -0.036302 0.060395 -0.171214
9.95072 3.50441 6.24610 0.004454 -0.027491 0.039328
9.03718 5.43183 4.61323 -0.027373 -0.100324 -0.120917
2.76178 2.74795 5.37788 -0.098077 -0.203551 0.003841
9.73284 0.67029 0.35650 0.036653 -0.024467 -0.114301
3.66697 6.06111 9.39392 -0.027308 -0.018696 -0.059964
8.62963 8.14997 0.44963 0.054547 -0.111930 0.037240
3.16947 0.00412 5.74755 0.019241 0.029095 0.051474
1.21059 8.32907 7.37123 0.091677 0.086627 0.002320
5.45643 2.92448 3.15399 -0.110271 0.078027 0.141972
7.70095 2.03754 1.63980 0.023765 -0.035286 0.050044
0.69630 0.86925 5.87947 0.063093 0.049507 0.145045
3.71391 4.95528 4.91901 -0.077818 0.430785 0.179703
6.79492 10.00671 9.56005 -0.034496 0.037835 -0.023066
9.30842 0.12188 3.22270 0.002632 -0.038456 -0.002114
1.66242 4.10398 0.12365 -0.100723 -0.075302 0.230007
9.29201 10.00870 7.86442 -0.005450 0.095764 0.032248
4.03060 5.52579 3.61557 0.044261 -0.102079 -0.074296
7.22346 9.41601 5.30494 0.027497 0.030782 0.020869
9.40819 5.63640 1.74580 0.129625 -0.069289 -0.117842
2.59724 4.02598 4.91190 -0.147816 -0.131578 0.142889
2.78982 6.43679 9.02060 -0.013875 0.018593 0.040363
9.03089 9.09761 0.36564 0.041433 0.063354 -0.022706
3.18179 9.29746 5.19679 -0.029121 0.158055 0.042720
2.00189 7.98913 6.81587 -0.007715 0.005836 0.010669
5.03181 2.66443 4.05101 0.114860 0.036034 -0.196966
7.70538 2.72419 0.87245 -0.047383 -0.004469 0.033536
0.03580 1.63968 6.00611 -0.015750 -0.039234 -0.021214
6.97656 9.68990 8.52165 -0.041340 -0.048710 0.067227
9.37007 0.87489 4.04002 -0.020237 -0.087330 0.035272
1.22030 4.62819 9.42453 0.055623 0.025848 0.138380
8.42796 0.40444 7.48876 -0.018859 0.015072 -0.027292
4.42475 6.53391 3.75962 -0.122057 -0.103730 -0.123252
7.61696 9.62401 6.30206 0.016695 -0.091278 -0.054783
0.11265 5.07273 2.12594 -0.025437 0.041355 0.025914
7.65232 0.46610 9.83902 -0.017944 0.000396 -0.009915
0.20277 9.94790 3.18572 0.000886 -0.033333 -0.050576
0.97752 4.17971 0.97587 0.341750 0.110231 -0.193604
8.94096 9.15965 8.45220 -0.028494 -0.076941 -0.009622
3.14441 5.61224 2.94747 -0.033117 0.077964 -0.006873
6.74259 0.17620 4.95943 0.011762 -0.023637 -0.074439
8.85386 4.98542 1.04524 0.091005 -0.034892 0.023341
3.50071 5.71087 5.58773 0.036889 -0.160014 -0.168094
-----------------------------------------------------------------------------------
total drift: 0.011106 0.037096 0.046041
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.3896286007 eV
energy without entropy= -629.3340928503 energy(sigma->0) = -629.37111668
d Force = 0.1649175E-01[-0.334E-03, 0.333E-01] d Energy = 0.1647922E-01 0.125E-04
d Force = 0.2181191E+01[ 0.220E+01, 0.216E+01] d Ewald = 0.2181382E+01-0.190E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.2139628E-01 (-0.1467623E+01)
number of electron 379.0000119 magnetization
augmentation part 18.6899962 magnetization
free energy = -0.629411030935E+03 energy without entropy= -0.629355463452E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 2) ---------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) :-0.2662057E-01 (-0.3266643E-01)
number of electron 379.0000119 magnetization
augmentation part 18.6939475 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8569
0.8569
free energy = -0.629437651504E+03 energy without entropy= -0.629382083509E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 3) ---------------------------------------
eigenvalue-minimisations : 4584
total energy-change (2. order) : 0.2817289E-02 (-0.6865148E-03)
number of electron 379.0000119 magnetization
augmentation part 18.6914988 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4372
1.0229 1.8515
free energy = -0.629434834216E+03 energy without entropy= -0.629379265359E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 4) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) : 0.1107267E-02 (-0.7721567E-03)
number of electron 379.0000119 magnetization
augmentation part 18.6890439 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2393
2.0208 0.9600 0.7373
free energy = -0.629433726949E+03 energy without entropy= -0.629378155801E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 5) ---------------------------------------
eigenvalue-minimisations : 4520
total energy-change (2. order) : 0.4857135E-05 (-0.1641038E-03)
number of electron 379.0000119 magnetization
augmentation part 18.6896369 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2151
2.2360 0.8480 0.8882 0.8882
free energy = -0.629433722092E+03 energy without entropy= -0.629378150856E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 6) ---------------------------------------
eigenvalue-minimisations : 4400
total energy-change (2. order) : 0.2734401E-04 (-0.5991085E-04)
number of electron 379.0000119 magnetization
augmentation part 18.6901383 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2271
2.2684 1.0048 1.0048 0.9286 0.9286
free energy = -0.629433694748E+03 energy without entropy= -0.629378123985E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 7) ---------------------------------------
eigenvalue-minimisations : 4328
total energy-change (2. order) : 0.7143692E-05 (-0.5927686E-05)
number of electron 379.0000119 magnetization
augmentation part 18.6901383 magnetization
free energy = -0.629433687604E+03 energy without entropy= -0.629378116436E+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 -86.7700 2 -84.8362 3 -86.6200 4 -86.0773 5 -86.4494
6 -86.2399 7 -86.3630 8 -86.2835 9 -86.4464 10 -87.0289
11 -86.9945 12 -86.2798 13 -86.5253 14 -85.9023 15 -86.5698
16 -86.5087 17 -86.2087 18 -86.6977 19 -85.8873 20 -86.6889
21 -85.8971 22 -87.0031 23 -86.7028 24 -86.6508 25 -86.2276
26 -73.0850 27 -72.7121 28 -72.6704 29 -72.3625 30 -72.2907
31 -72.8250 32 -72.6827 33 -73.0229 34 -72.8760 35 -72.5129
36 -72.5550 37 -72.5361 38 -72.9717 39 -72.6494 40 -72.7104
41 -72.9062 42 -72.2001 43 -72.6897 44 -72.5537 45 -72.5905
46 -72.5642 47 -73.0039 48 -73.1294 49 -72.2215 50 -72.6700
51 -72.9097 52 -72.8113 53 -72.6560 54 -72.8629 55 -73.0836
56 -72.9491 57 -65.4311 58 -64.8553 59 -65.0657 60 -64.8270
61 -64.7376 62 -65.2051 63 -64.6239 64 -64.7623 65 -49.9754
66 -50.1851 67 -50.0486 68 -49.9849 69 -50.7172 70 -49.8900
71 -50.1490 72 -30.4379 73 -36.2458 74 -35.6855 75 -36.0607
76 -35.8556 77 -35.6500 78 -35.9885 79 -35.6028 80 -34.4702
81 -34.4422 82 -34.1291 83 -34.5005 84 -33.9917 85 -34.4168
86 -34.3350 87 -34.3656 88 -34.3647 89 -34.2415 90 -34.3086
91 -33.7724 92 -34.1872 93 -34.1588 94 -35.4935
E-fermi : 4.3162 XC(G=0): -9.0625 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2700 2.00000
2 -18.1262 2.00000
3 -17.9910 2.00000
4 -17.7260 2.00000
5 -17.6460 2.00000
6 -17.5977 2.00000
7 -17.4403 2.00000
8 -17.4125 2.00000
9 -17.2836 2.00000
10 -17.2449 2.00000
11 -17.1653 2.00000
12 -17.0457 2.00000
13 -17.0215 2.00000
14 -16.9086 2.00000
15 -16.8598 2.00000
16 -16.7960 2.00000
17 -16.7793 2.00000
18 -16.7108 2.00000
19 -16.6599 2.00000
20 -16.6258 2.00000
21 -16.5567 2.00000
22 -16.5416 2.00000
23 -16.4909 2.00000
24 -16.3867 2.00000
25 -16.3701 2.00000
26 -16.3202 2.00000
27 -16.2842 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 -4029.06798 -4106.59010 -3759.61270 322.35063 -297.35703 275.76060
Hartree 2747.53726 2558.67478 2809.68997 -11.52683 -202.28526 90.82774
E(xc) -1641.76591 -1641.37996 -1641.71652 0.24635 -0.44719 0.65162
Local -3983.96188 -3668.11197 -4270.05220 -283.21819 488.96098 -340.71739
n-local -105.19323 -101.90005 -100.66781 14.37356 -1.71320 -0.75092
augment 90.80309 89.05267 86.69238 -2.96793 -0.68102 -1.19054
Kinetic 6448.42981 6396.51540 6399.41835 -48.84058 12.12742 -33.69019
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.1588183 3.6384491 1.1291324 -9.5829861 -1.3952854 -9.1090750
in kB 6.3533007 5.5583484 1.7249413 -14.6396373 -2.1315352 -13.9156576
external PRESSURE = 4.5455301 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
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length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.187E+02 0.460E+02 0.374E+02 -.319E+02 -.451E+02 -.297E+02 0.132E+02 -.103E+01 -.778E+01 0.529E-03 -.675E-02 -.161E-02
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0.367E+02 -.713E+02 0.501E+01 -.326E+02 0.742E+02 0.473E+01 -.403E+01 -.290E+01 -.981E+01 -.250E-02 0.690E-03 -.165E-02
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0.464E+02 0.602E+02 0.670E+01 -.489E+02 -.560E+02 -.240E+01 0.254E+01 -.403E+01 -.425E+01 -.287E-02 0.373E-03 0.330E-03
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0.246E+02 -.628E+01 0.206E+02 -.215E+02 0.235E+01 -.203E+02 -.310E+01 0.395E+01 -.155E+00 0.103E-02 -.610E-03 0.348E-03
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0.116E+02 -.271E+02 0.240E+02 -.164E+02 0.244E+02 -.272E+02 0.486E+01 0.276E+01 0.318E+01 0.224E-03 -.719E-03 0.123E-03
0.572E+02 -.629E+02 -.454E+02 -.571E+02 0.618E+02 0.462E+02 -.145E+00 0.101E+01 -.845E+00 0.820E-02 -.194E-02 0.634E-02
0.467E+01 0.259E+02 -.282E+01 -.208E+01 -.268E+02 0.159E+01 -.258E+01 0.926E+00 0.128E+01 0.513E-03 0.230E-02 -.223E-02
0.382E+02 -.435E+02 0.768E+02 -.356E+02 0.444E+02 -.811E+02 -.259E+01 -.102E+01 0.428E+01 -.666E-02 0.480E-02 -.141E-02
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-.167E+02 -.324E+02 0.113E+02 0.187E+02 0.346E+02 -.110E+02 -.210E+01 -.226E+01 -.135E+00 -.253E-02 -.392E-02 0.748E-04
0.411E+02 -.301E+02 0.206E+02 -.471E+02 0.328E+02 -.228E+02 0.606E+01 -.269E+01 0.226E+01 0.357E-04 0.682E-03 0.233E-03
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0.157E+02 0.626E+02 0.332E+02 -.156E+02 -.684E+02 -.370E+02 -.121E+00 0.586E+01 0.381E+01 -.431E-03 0.635E-03 -.468E-03
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0.175E+02 0.135E+02 -.467E+02 -.203E+02 -.152E+02 0.528E+02 0.290E+01 0.182E+01 -.621E+01 -.805E-03 -.214E-02 -.635E-03
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0.389E+02 -.340E+02 0.714E+01 -.434E+02 0.394E+02 -.636E+01 0.449E+01 -.542E+01 -.787E+00 0.643E-03 -.141E-02 -.453E-03
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0.635E+01 -.424E+02 -.208E+02 -.600E+01 0.457E+02 0.247E+02 -.367E+00 -.344E+01 -.382E+01 0.266E-03 -.618E-03 0.305E-03
0.193E+02 -.174E+02 0.260E+02 -.215E+02 0.199E+02 -.299E+02 0.231E+01 -.254E+01 0.410E+01 0.966E-03 -.442E-03 0.222E-03
0.315E+02 -.115E+02 0.165E+02 -.359E+02 0.144E+02 -.184E+02 0.431E+01 -.282E+01 0.188E+01 0.354E-03 -.420E-03 -.538E-03
0.561E+01 -.276E+02 0.399E+01 -.362E+01 0.329E+02 -.331E+01 -.206E+01 -.536E+01 -.814E+00 -.182E-02 0.173E-02 -.161E-03
-.145E+02 -.827E+01 -.355E+02 0.165E+02 0.925E+01 0.405E+02 -.198E+01 -.106E+01 -.497E+01 0.573E-03 0.777E-03 -.323E-03
-.358E+02 0.278E+02 -.112E+02 0.400E+02 -.305E+02 0.132E+02 -.422E+01 0.274E+01 -.201E+01 0.141E-02 -.384E-03 -.193E-03
-.288E+02 -.210E+02 -.115E+02 0.331E+02 0.241E+02 0.129E+02 -.429E+01 -.310E+01 -.144E+01 0.164E-03 0.212E-03 0.508E-03
-.368E+02 0.156E+02 0.816E+01 0.417E+02 -.172E+02 -.830E+01 -.500E+01 0.153E+01 0.962E-01 0.518E-03 0.342E-03 0.215E-03
0.299E+02 -.932E+01 -.385E+02 -.332E+02 0.989E+01 0.427E+02 0.349E+01 -.453E+00 -.429E+01 0.177E-02 -.112E-02 0.425E-03
0.116E+02 0.322E+02 -.187E+02 -.135E+02 -.367E+02 0.216E+02 0.186E+01 0.436E+01 -.294E+01 0.156E-03 0.137E-02 -.354E-03
0.464E+02 -.130E+02 0.362E+02 -.505E+02 0.135E+02 -.392E+02 0.415E+01 -.420E+00 0.301E+01 -.630E-03 0.819E-03 -.228E-03
0.249E+01 -.450E+02 0.170E+02 -.487E+01 0.497E+02 -.188E+02 0.238E+01 -.472E+01 0.173E+01 0.233E-03 0.581E-04 -.832E-03
0.191E+02 0.361E+02 0.294E+02 -.217E+02 -.393E+02 -.328E+02 0.266E+01 0.313E+01 0.341E+01 0.115E-02 -.349E-03 0.210E-03
0.194E+02 -.558E+02 -.508E+02 -.208E+02 0.608E+02 0.553E+02 0.137E+01 -.504E+01 -.453E+01 -.930E-03 0.451E-03 -.645E-03
-----------------------------------------------------------------------------------------------
0.534E+02 -.119E+03 -.376E+02 -.167E-12 0.142E-13 0.284E-13 -.534E+02 0.120E+03 0.377E+02 -.246E-01 0.654E-02 0.207E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.11665 6.47310 8.59903 -0.031842 -0.017467 -0.212688
7.97053 5.43492 8.30877 -0.021786 0.045183 0.085282
3.51081 4.54079 0.03904 0.176745 -0.010832 -0.130843
2.13719 8.23506 2.69388 -0.012357 0.036188 -0.018560
6.92649 8.39595 0.27572 -0.070254 0.005559 0.014048
6.22868 5.48110 6.83362 -0.066457 0.003584 0.004232
2.15572 1.23319 5.13036 -0.048772 -0.115695 -0.071426
5.33903 4.58249 2.67983 0.064181 0.053134 0.134947
5.46581 1.09247 9.42707 -0.019643 -0.049050 0.074496
0.14950 4.90106 5.48481 -0.009780 -0.072919 0.073532
4.40566 0.09358 6.90288 -0.086956 0.048140 -0.016698
2.26667 2.42469 9.79515 -0.062272 0.071145 0.193876
10.05530 1.11084 8.95638 0.035570 0.055709 -0.032287
8.59958 8.89532 4.21836 -0.034251 0.008385 0.020582
6.03925 1.70361 2.12119 -0.149985 0.196312 0.083393
9.97779 7.09311 0.72359 0.040245 -0.057896 -0.017517
8.79829 3.44465 7.42514 -0.024488 -0.054066 -0.060397
6.16153 2.54494 7.00981 -0.038743 0.038460 0.025070
1.46012 2.11543 2.35644 -0.032124 -0.035348 -0.012093
5.88019 8.21346 5.45953 -0.013752 -0.123484 -0.040085
0.24513 9.48901 6.51133 -0.017642 0.039840 0.006035
5.05184 8.97669 2.60309 -0.024722 0.010195 0.001829
0.25437 6.93625 7.81203 0.008636 -0.046092 -0.084228
8.30883 5.95005 3.19858 -0.132631 -0.158896 -0.012251
9.26543 1.31015 1.82943 -0.053365 -0.050633 0.012858
6.10562 7.43302 9.39305 -0.007818 -0.070621 -0.022895
4.76760 4.60072 1.10670 0.089276 -0.078693 -0.067345
2.04555 1.04448 3.50376 0.030317 0.068284 -0.158395
2.34607 1.57793 1.04672 0.037571 0.052171 -0.036926
3.67454 3.12713 9.23537 0.020691 0.068934 0.167121
5.56380 3.99206 6.55723 0.088456 0.034474 0.108664
6.06525 8.14723 1.64889 0.016594 0.051196 0.043374
6.18504 6.61522 5.63070 0.075468 -0.055471 -0.050062
4.22943 0.44661 8.50278 -0.017912 -0.037433 0.025611
5.12981 1.63427 0.75601 -0.025173 -0.013091 0.059118
8.13851 7.55278 3.41981 0.107821 0.070593 0.040799
6.14291 2.35946 8.62556 -0.021130 0.013527 -0.026458
5.34997 1.31905 6.31815 0.102972 -0.030333 0.015316
0.53135 6.65433 9.42157 -0.004697 -0.042969 -0.044441
1.50305 1.42448 8.75360 -0.071200 0.041640 -0.007963
1.35814 4.48864 4.47124 0.065350 0.084963 0.059552
8.78572 6.85927 7.68925 -0.046709 0.047991 -0.047603
1.05279 7.93247 1.46741 -0.016647 -0.009095 -0.048360
7.72880 2.45689 6.59257 0.001881 0.013384 -0.028632
9.33402 2.56430 8.71040 -0.050129 -0.010642 0.011717
6.84543 5.27478 2.84689 -0.068475 -0.026097 0.032814
4.95736 8.31995 4.10354 -0.060599 0.117649 0.083612
5.01709 8.70813 6.80075 0.044709 -0.007810 0.017636
9.82777 8.54724 5.26810 -0.028596 0.030574 -0.060219
3.53525 8.87660 1.97958 0.017934 -0.039389 0.034997
5.76445 0.26799 2.84950 -0.002979 0.078423 0.049107
0.79454 5.79985 6.72208 -0.000475 0.038406 -0.136803
9.95199 3.50479 6.24966 0.058002 -0.087693 0.056338
9.02965 5.41705 4.61257 0.086691 -0.076364 -0.132320
2.76066 2.74712 5.37507 -0.046243 -0.090267 0.077710
9.73191 0.66728 0.35606 0.016208 -0.013930 -0.051793
3.66853 6.05645 9.38541 0.080473 -0.028768 -0.068956
8.62978 8.14511 0.44782 -0.036983 0.009138 0.021736
3.16765 0.00385 5.75100 -0.020193 0.121394 0.046374
1.20990 8.32906 7.36887 0.038773 0.087192 0.030733
5.45502 2.92867 3.15670 -0.034163 0.087511 -0.114805
7.69827 2.03675 1.64110 0.079427 -0.055879 0.040801
0.69546 0.87115 5.88430 0.051681 0.024926 0.114637
3.71880 4.96159 4.92670 -0.222652 0.158906 -0.062993
6.79047 10.00544 9.55917 -0.000887 -0.031051 0.049778
9.30601 0.11789 3.22126 0.055109 0.031996 -0.038006
1.67969 4.11035 0.13269 -0.086913 -0.114735 -0.042313
9.29116 10.01067 7.86356 0.003327 0.058233 0.046670
4.02704 5.52673 3.61394 -0.020542 -0.146104 -0.047678
7.22378 9.41376 5.30261 -0.014097 0.032714 0.006829
9.41105 5.63274 1.74143 0.109684 -0.002138 -0.105183
2.59800 4.02709 4.91761 -0.046603 -0.046475 0.092759
2.78733 6.43825 9.02648 0.012574 -0.014187 0.057382
9.02689 9.09617 0.36334 0.046041 0.000227 -0.020577
3.18173 9.30111 5.19649 -0.023602 0.112680 0.023773
2.00285 7.99131 6.81536 0.000262 -0.000864 0.001145
5.03491 2.66470 4.05050 0.047433 0.038159 -0.068220
7.70198 2.72551 0.87526 -0.049656 -0.010200 0.043540
0.03120 1.63814 6.00525 -0.038640 -0.012336 -0.014937
6.97274 9.68553 8.52266 -0.036039 -0.055833 0.052543
9.37010 0.86834 4.04071 -0.018019 -0.069434 0.030492
1.23179 4.63177 9.42790 0.136359 -0.035432 0.269706
8.42527 0.40221 7.48827 -0.031455 0.045963 -0.036068
4.41350 6.53555 3.75930 -0.065531 -0.053256 -0.144472
7.61808 9.62033 6.29790 0.032181 -0.076569 0.001843
0.11205 5.07530 2.13116 0.054474 -0.004863 0.021192
7.64904 0.46182 9.84013 -0.005892 0.017690 -0.021131
0.20168 9.94671 3.18038 -0.007272 -0.044975 -0.045695
1.00616 4.19719 0.98382 0.190836 0.119445 -0.022649
8.93833 9.15885 8.44726 -0.012655 -0.062260 0.001648
3.13367 5.61570 2.95292 -0.005149 0.050496 0.013738
6.74611 0.17519 4.95685 -0.004436 -0.018096 -0.067009
8.86390 4.97911 1.03922 0.064598 -0.052559 0.029465
3.49578 5.71688 5.58519 0.013431 -0.002421 -0.060467
-----------------------------------------------------------------------------------
total drift: 0.000363 0.049195 0.070334
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.4336876039 eV
energy without entropy= -629.3781164358 energy(sigma->0) = -629.41516388
d Force = 0.4400738E-01[ 0.206E-01, 0.674E-01] d Energy = 0.4405900E-01-0.516E-04
d Force = 0.2982604E+00[ 0.330E+00, 0.266E+00] d Ewald = 0.2980605E+00 0.200E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.044059 1 .order -0.044007 -0.067425 -0.020589
(g-gl).g = 0.142E+00 g.g = 0.140E+00 gl.gl = 0.164E+00
g(Force) = 0.140E+00 g(Stress)= 0.000E+00 ortho =-0.827E-03
gamma = 0.86327
trial = 0.48247
opt step = 0.69456 (harmonic = 0.69456) maximal distance =0.04123059
next E = -629.438162 (d E = -0.04853)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.8045318E-04 (-0.2839502E+00)
number of electron 379.0000105 magnetization
augmentation part 18.6909280 magnetization
free energy = -0.629433775201E+03 energy without entropy= -0.629378190130E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 2) ---------------------------------------
eigenvalue-minimisations : 4448
total energy-change (2. order) :-0.5141338E-02 (-0.6305546E-02)
number of electron 379.0000105 magnetization
augmentation part 18.6920271 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8625
0.8625
free energy = -0.629438916539E+03 energy without entropy= -0.629383331481E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 3) ---------------------------------------
eigenvalue-minimisations : 4576
total energy-change (2. order) : 0.5498004E-03 (-0.1311166E-03)
number of electron 379.0000105 magnetization
augmentation part 18.6913335 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4529
1.0180 1.8878
free energy = -0.629438366739E+03 energy without entropy= -0.629382781351E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 4) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) : 0.2174187E-03 (-0.1472423E-03)
number of electron 379.0000105 magnetization
augmentation part 18.6905551 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2440
2.0359 0.9618 0.7342
free energy = -0.629438149320E+03 energy without entropy= -0.629382563020E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 5) ---------------------------------------
eigenvalue-minimisations : 4512
total energy-change (2. order) :-0.4889334E-06 (-0.3250992E-04)
number of electron 379.0000105 magnetization
augmentation part 18.6907571 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2087
2.2355 0.8455 0.8770 0.8770
free energy = -0.629438149809E+03 energy without entropy= -0.629382563479E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 6) ---------------------------------------
eigenvalue-minimisations : 4424
total energy-change (2. order) : 0.5582260E-05 (-0.1124551E-04)
number of electron 379.0000105 magnetization
augmentation part 18.6909665 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2258
2.2775 1.0061 1.0061 0.9196 0.9196
free energy = -0.629438144227E+03 energy without entropy= -0.629382558114E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 7) ---------------------------------------
eigenvalue-minimisations : 2536
total energy-change (2. order) : 0.1762452E-05 (-0.9955654E-06)
number of electron 379.0000105 magnetization
augmentation part 18.6909665 magnetization
free energy = -0.629438142464E+03 energy without entropy= -0.629382556184E+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 -86.7549 2 -84.8233 3 -86.6247 4 -86.0830 5 -86.4558
6 -86.2309 7 -86.3667 8 -86.2789 9 -86.4417 10 -87.0206
11 -86.9963 12 -86.2809 13 -86.5309 14 -85.9123 15 -86.5820
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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 -4032.06029 -4106.37217 -3756.98981 322.58223 -299.94932 274.56094
Hartree 2746.44922 2559.70992 2809.34969 -11.14645 -204.19515 90.68773
E(xc) -1641.76926 -1641.39243 -1641.73840 0.24226 -0.45207 0.65775
Local -3979.93984 -3669.46440 -4272.08644 -284.03733 493.51482 -339.56657
n-local -105.39353 -101.97597 -100.42299 14.39384 -1.72646 -0.86633
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Kinetic 6448.55363 6396.76167 6399.16830 -48.62583 12.21850 -33.59400
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.0401460 3.7107979 1.3297780 -9.5615919 -1.2652102 -9.2929565
in kB 6.1720086 5.6688734 2.0314615 -14.6069540 -1.9328233 -14.1965678
external PRESSURE = 4.6241145 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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0.190E+02 0.361E+02 0.294E+02 -.216E+02 -.393E+02 -.327E+02 0.265E+01 0.314E+01 0.342E+01 0.542E-03 -.196E-03 0.114E-03
0.197E+02 -.560E+02 -.507E+02 -.211E+02 0.611E+02 0.552E+02 0.141E+01 -.508E+01 -.454E+01 -.415E-03 0.250E-03 -.307E-03
-----------------------------------------------------------------------------------------------
0.525E+02 -.119E+03 -.377E+02 -.284E-13 -.320E-12 0.107E-12 -.525E+02 0.119E+03 0.377E+02 -.121E-01 0.254E-02 0.976E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.11754 6.47720 8.59461 -0.112462 -0.071734 -0.212008
7.97143 5.43493 8.30844 -0.055022 0.029518 0.094657
3.51685 4.53818 0.03746 0.161425 0.052025 -0.175411
2.13640 8.23574 2.69288 -0.037505 0.029967 -0.040922
6.92541 8.39590 0.27923 -0.052687 -0.020797 -0.082109
6.22848 5.47859 6.83130 -0.041843 0.025112 0.035537
2.15418 1.23441 5.13224 -0.008619 -0.156706 -0.087354
5.33613 4.58407 2.67277 0.229128 0.058044 0.368267
5.46529 1.09287 9.42817 -0.023757 -0.067577 0.013905
0.15069 4.89899 5.48427 -0.123653 -0.024504 0.050167
4.40566 0.09406 6.90367 -0.090313 0.041042 -0.007522
2.26705 2.42339 9.79602 -0.023900 0.174741 0.245298
10.05428 1.11222 8.95747 0.046783 0.019556 -0.054058
8.59996 8.89630 4.21844 -0.072161 -0.134041 -0.038496
6.03970 1.70329 2.12344 -0.217395 0.226115 0.056219
9.97741 7.09192 0.72168 0.057709 -0.072979 -0.000721
8.79968 3.44570 7.42661 -0.044513 -0.041387 -0.054742
6.16190 2.54437 7.01058 -0.043558 0.061287 0.016810
1.46000 2.11678 2.35559 -0.034461 -0.037121 -0.016095
5.87980 8.21264 5.45935 -0.014321 -0.145404 -0.000428
0.24409 9.48898 6.51027 0.003622 0.029183 0.049278
5.05158 8.97758 2.60460 -0.051366 -0.034733 0.014394
0.25417 6.93497 7.81074 0.014320 -0.017251 -0.074543
8.31051 5.94998 3.19651 -0.171951 -0.244184 0.005467
9.26484 1.30990 1.82952 -0.054772 -0.049396 0.006208
6.10297 7.43215 9.39537 0.052733 -0.006787 0.039099
4.77648 4.60120 1.10400 -0.004387 -0.089147 -0.216061
2.04626 1.04955 3.50532 0.014983 0.045773 -0.166719
2.34427 1.57512 1.04605 0.045129 0.044888 -0.015172
3.67456 3.12556 9.23304 0.043798 0.052875 0.178932
5.56254 3.99075 6.55760 0.080802 0.016549 0.108554
6.06727 8.14764 1.65245 -0.018567 0.062450 0.069144
6.18430 6.61383 5.63062 0.077459 -0.012670 -0.073186
4.22790 0.44798 8.50362 -0.008706 -0.042323 0.012368
5.12929 1.63249 0.75579 -0.006718 0.012256 0.167558
8.13748 7.54985 3.41920 0.154358 0.232373 0.109072
6.14233 2.35945 8.62583 -0.015214 0.006429 -0.009156
5.34993 1.31947 6.31815 0.104738 -0.049706 0.015866
0.53195 6.65309 9.42086 -0.005792 -0.044299 -0.086285
1.50206 1.42942 8.75500 -0.127977 -0.023678 -0.069264
1.35766 4.48745 4.47146 0.138450 0.071336 0.039187
8.78525 6.85775 7.68888 -0.020851 0.077419 -0.057496
1.05255 7.93153 1.46486 0.011070 0.005217 -0.017898
7.72914 2.46011 6.59386 0.001020 -0.013145 -0.037865
9.33234 2.56416 8.71253 -0.056558 0.011558 0.007610
6.84653 5.27690 2.84379 -0.163261 -0.072861 0.018017
4.95618 8.31921 4.10486 -0.071099 0.130500 0.059132
5.01717 8.70788 6.80291 0.063970 -0.005607 -0.015557
9.82788 8.54667 5.26757 -0.032989 0.037211 -0.069027
3.53501 8.87766 1.98024 0.033688 -0.041882 0.034334
5.76227 0.26818 2.85285 0.018065 0.118049 0.038654
0.79387 5.80186 6.71815 0.015053 0.028275 -0.121119
9.95254 3.50496 6.25122 0.082603 -0.114912 0.063645
9.02634 5.41056 4.61227 0.136448 -0.063858 -0.137646
2.76017 2.74676 5.37383 -0.023555 -0.040884 0.110449
9.73150 0.66595 0.35587 0.007718 -0.008363 -0.024186
3.66922 6.05440 9.38167 0.125741 -0.032147 -0.071854
8.62984 8.14298 0.44703 -0.077546 0.063869 0.015706
3.16685 0.00373 5.75252 -0.037520 0.161961 0.044409
1.20959 8.32906 7.36783 0.015767 0.088695 0.042744
5.45440 2.93052 3.15789 -0.001032 0.091077 -0.228901
7.69709 2.03640 1.64167 0.104284 -0.065416 0.036482
0.69509 0.87198 5.88643 0.046172 0.014931 0.100905
3.72095 4.96436 4.93008 -0.283949 0.041035 -0.168482
6.78852 10.00488 9.55878 0.014304 -0.059207 0.081904
9.30495 0.11613 3.22062 0.077950 0.062420 -0.054529
1.68728 4.11315 0.13666 -0.080100 -0.137277 -0.158758
9.29079 10.01154 7.86318 0.006042 0.043313 0.052676
4.02547 5.52715 3.61322 -0.049239 -0.164638 -0.038671
7.22391 9.41277 5.30158 -0.031899 0.033107 0.000435
9.41231 5.63113 1.73950 0.103573 0.027639 -0.100900
2.59833 4.02757 4.92012 -0.003377 -0.008516 0.071213
2.78624 6.43889 9.02907 0.026621 -0.029338 0.065925
9.02513 9.09553 0.36233 0.048255 -0.027482 -0.019545
3.18171 9.30271 5.19636 -0.021170 0.093228 0.015788
2.00327 7.99227 6.81514 0.003631 -0.003651 -0.002603
5.03627 2.66482 4.05028 0.017597 0.038899 -0.010879
7.70049 2.72609 0.87650 -0.050606 -0.012286 0.048213
0.02917 1.63746 6.00487 -0.048457 -0.000428 -0.012158
6.97106 9.68360 8.52310 -0.033912 -0.058864 0.046484
9.37011 0.86546 4.04102 -0.017058 -0.061155 0.028600
1.23684 4.63334 9.42938 0.171432 -0.060997 0.326646
8.42409 0.40123 7.48805 -0.036976 0.059729 -0.039674
4.40856 6.53627 3.75915 -0.040843 -0.031090 -0.153527
7.61858 9.61871 6.29607 0.038914 -0.070051 0.026800
0.11179 5.07643 2.13346 0.089004 -0.024429 0.019211
7.64759 0.45994 9.84062 -0.000544 0.025516 -0.025904
0.20120 9.94618 3.17803 -0.011256 -0.050090 -0.043517
1.01875 4.20488 0.98731 0.124857 0.125629 0.053779
8.93718 9.15850 8.44508 -0.005706 -0.055806 0.006821
3.12894 5.61722 2.95531 0.007876 0.038556 0.023494
6.74766 0.17475 4.95572 -0.011410 -0.015330 -0.063454
8.86831 4.97633 1.03657 0.053437 -0.059731 0.032511
3.49362 5.71953 5.58407 0.002002 0.066513 -0.014172
-----------------------------------------------------------------------------------
total drift: -0.003431 0.039069 0.067425
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.4381424641 eV
energy without entropy= -629.3825561842 energy(sigma->0) = -629.41961370
d Force = 0.4463874E-02[-0.123E-03, 0.905E-02] d Energy = 0.4454860E-02 0.901E-05
d Force = 0.1514924E+00[ 0.158E+00, 0.145E+00] d Ewald = 0.1514764E+00 0.161E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.2260955E-01 (-0.1022327E+01)
number of electron 379.0000065 magnetization
augmentation part 18.6938846 magnetization
free energy = -0.629460753777E+03 energy without entropy= -0.629405157712E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 2) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) :-0.1838754E-01 (-0.2154635E-01)
number of electron 379.0000066 magnetization
augmentation part 18.6955005 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8561
0.8561
free energy = -0.629479141316E+03 energy without entropy= -0.629423547451E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 3) ---------------------------------------
eigenvalue-minimisations : 4592
total energy-change (2. order) : 0.1576390E-02 (-0.4344463E-03)
number of electron 379.0000066 magnetization
augmentation part 18.6944180 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4572
1.0112 1.9031
free energy = -0.629477564926E+03 energy without entropy= -0.629421971535E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 4) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) : 0.5806448E-03 (-0.4082624E-03)
number of electron 379.0000066 magnetization
augmentation part 18.6927863 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2800
2.0842 0.8780 0.8780
free energy = -0.629476984281E+03 energy without entropy= -0.629421390465E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 5) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) :-0.2153316E-04 (-0.8951596E-04)
number of electron 379.0000066 magnetization
augmentation part 18.6935019 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2701
2.3100 0.9747 0.9747 0.8209
free energy = -0.629477005814E+03 energy without entropy= -0.629421412604E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 6) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) : 0.5876289E-05 (-0.3485070E-04)
number of electron 379.0000066 magnetization
augmentation part 18.6937932 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2539
2.3427 1.0101 1.0101 0.9532 0.9532
free energy = -0.629476999938E+03 energy without entropy= -0.629421407130E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 7) ---------------------------------------
eigenvalue-minimisations : 3280
total energy-change (2. order) : 0.4862613E-05 (-0.3316683E-05)
number of electron 379.0000066 magnetization
augmentation part 18.6937932 magnetization
free energy = -0.629476995075E+03 energy without entropy= -0.629421402165E+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 -86.2410 7 -86.3694 8 -86.2989 9 -86.4478 10 -87.0239
11 -87.0089 12 -86.2728 13 -86.5015 14 -85.8866 15 -86.5799
16 -86.4981 17 -86.1976 18 -86.6923 19 -85.8816 20 -86.7007
21 -85.8958 22 -87.0180 23 -86.7159 24 -86.6583 25 -86.2184
26 -73.0531 27 -72.7505 28 -72.6838 29 -72.3749 30 -72.2982
31 -72.8466 32 -72.7057 33 -73.0356 34 -72.8711 35 -72.5182
36 -72.5269 37 -72.5334 38 -72.9713 39 -72.6521 40 -72.6984
41 -72.9043 42 -72.1976 43 -72.6849 44 -72.5502 45 -72.5810
46 -72.5702 47 -73.0177 48 -73.1274 49 -72.2259 50 -72.6938
51 -72.9054 52 -72.8342 53 -72.6714 54 -72.8465 55 -73.0789
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61 -64.7590 62 -65.2020 63 -64.6426 64 -64.7706 65 -49.9697
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86 -34.3426 87 -34.3575 88 -34.3815 89 -34.2609 90 -34.2724
91 -33.7804 92 -34.1900 93 -34.1621 94 -35.5396
E-fermi : 4.3303 XC(G=0): -9.0622 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 -4035.23879 -4103.30498 -3756.33467 321.01253 -304.56566 272.24386
Hartree 2745.62801 2562.01093 2808.17453 -10.07926 -206.84009 88.79301
E(xc) -1641.82730 -1641.45556 -1641.80122 0.24674 -0.45556 0.65014
Local -3976.22424 -3674.84597 -4271.26031 -284.18351 500.66142 -335.43761
n-local -105.63561 -101.93964 -100.32462 14.11682 -1.79504 -0.87617
augment 90.85471 89.08523 86.65940 -2.94434 -0.66384 -1.15863
Kinetic 6449.27084 6397.06164 6399.04192 -47.96208 12.30879 -33.27202
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.2052906 3.9893206 1.5326874 -9.7930934 -1.3499850 -9.0574189
in kB 6.4242949 6.0943641 2.3414401 -14.9606119 -2.0623312 -13.8367441
external PRESSURE = 4.9533664 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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-----------------------------------------------------------------------------------------------
0.527E+02 -.120E+03 -.366E+02 -.252E-12 0.142E-12 0.213E-13 -.527E+02 0.120E+03 0.366E+02 -.958E-02 0.185E-01 -.173E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.11620 6.48229 8.58180 -0.046036 0.042758 -0.061935
7.97156 5.43568 8.31029 -0.075738 0.019960 0.071791
3.53112 4.53510 0.03036 0.039590 0.083463 -0.121525
2.13411 8.23764 2.69016 -0.060786 0.021924 -0.056081
6.92225 8.39529 0.28305 -0.003638 -0.045867 -0.123100
6.22708 5.47501 6.82830 0.048521 0.077107 0.060651
2.15137 1.23249 5.13319 -0.000417 -0.015543 -0.130897
5.33703 4.58821 2.67019 0.136789 0.024366 0.267259
5.46383 1.09184 9.43038 -0.016219 -0.035006 0.007698
0.14957 4.89489 5.48463 -0.102914 -0.045476 -0.050564
4.40336 0.09591 6.90479 0.012733 0.002757 0.027746
2.26709 2.42563 9.80369 -0.041280 0.127737 0.036407
10.05375 1.11502 8.95794 -0.003890 -0.032626 -0.024987
8.59878 8.89456 4.21761 -0.043132 -0.055509 -0.043470
6.03495 1.70848 2.12864 -0.064504 0.025068 -0.065962
9.97824 7.08807 0.71845 0.001026 0.022756 -0.035176
8.80089 3.44644 7.42770 -0.058595 -0.024644 0.013392
6.16142 2.54498 7.01230 0.021914 -0.023829 0.013428
1.45893 2.11812 2.35376 -0.083290 0.020205 -0.045321
5.87879 8.20758 5.45902 0.021249 0.016589 0.045254
0.24242 9.48965 6.50972 -0.017681 -0.003028 0.060452
5.04985 8.97821 2.60749 0.003118 0.049915 0.059558
0.25419 6.93237 7.80667 -0.007331 0.073252 -0.050347
8.30899 5.94366 3.19314 -0.074551 -0.009629 0.018708
9.26246 1.30824 1.82982 0.003645 -0.049916 -0.056884
6.09984 7.43051 9.40027 -0.023222 -0.085006 -0.030060
4.79131 4.59975 1.09399 0.013652 -0.071478 -0.099319
2.04784 1.05924 3.50372 0.028704 -0.053968 -0.050743
2.34237 1.57152 1.04454 0.058373 -0.000866 0.074240
3.67570 3.12425 9.23363 0.080176 -0.055710 0.115030
5.56246 3.98897 6.56098 -0.000965 0.034187 0.052809
6.07020 8.14992 1.66019 -0.031417 0.050920 0.055547
6.18502 6.61115 5.62863 0.081012 -0.046681 -0.094740
4.22511 0.44922 8.50534 -0.002577 -0.045572 -0.009052
5.12825 1.62980 0.75965 -0.017530 0.020106 0.112380
8.13966 7.55079 3.42093 0.142033 -0.106233 0.015915
6.14097 2.35959 8.62606 -0.027136 -0.038678 0.061671
5.35250 1.31890 6.31855 0.075399 -0.071688 0.026424
0.53282 6.64989 9.41750 -0.003466 -0.052521 -0.117404
1.49714 1.43714 8.75559 0.001342 0.034639 -0.020010
1.36036 4.48726 4.47282 0.058230 0.067636 0.060434
8.78392 6.85715 7.68679 0.021905 0.084190 -0.061143
1.05242 7.93009 1.46011 0.043628 0.010136 0.003900
7.72973 2.46520 6.59507 -0.053906 -0.048331 -0.058829
9.32807 2.56423 8.71630 -0.084811 0.066498 -0.019570
6.84424 5.27862 2.83903 -0.115731 -0.048283 0.039971
4.95240 8.32126 4.10856 -0.099800 0.101997 0.032632
5.01891 8.70731 6.80614 0.033114 0.025699 -0.052258
9.82723 8.54665 5.26493 0.016139 0.066310 0.000316
3.53546 8.87838 1.98222 -0.001873 -0.047103 0.005039
5.75905 0.27150 2.85947 -0.010191 0.120273 0.014633
0.79311 5.80597 6.70848 0.025928 0.036470 -0.061320
9.95557 3.50234 6.25546 0.112295 -0.097225 0.046855
9.02423 5.39800 4.60829 0.105599 -0.036336 -0.171772
2.75874 2.74511 5.37455 0.006723 0.014569 0.128314
9.73100 0.66351 0.35494 -0.006878 0.009061 0.025351
3.67356 6.05013 9.37356 0.071175 0.026192 -0.124425
8.62798 8.14100 0.44609 -0.040368 0.034376 0.023407
3.16455 0.00763 5.75620 -0.028121 0.043447 -0.018240
1.20948 8.33130 7.36716 0.014719 0.016864 0.043527
5.45333 2.93593 3.15410 -0.085967 0.094512 -0.021486
7.69775 2.03416 1.64356 -0.035084 -0.011816 0.030779
0.69564 0.87376 5.89256 0.013807 0.012823 0.049365
3.71738 4.97008 4.93150 -0.211373 -0.082179 -0.180264
6.78560 10.00244 9.56020 0.012560 -0.036448 0.077877
9.30514 0.11475 3.21817 0.038326 0.017133 -0.007418
1.69804 4.11438 0.13934 0.064841 -0.126768 -0.018230
9.29031 10.01409 7.86388 -0.058042 -0.021164 0.028381
4.02158 5.52367 3.61104 -0.059574 -0.024060 -0.015668
7.22334 9.41194 5.29987 -0.055846 -0.039224 0.005217
9.41705 5.62911 1.73371 0.013222 0.003005 0.038660
2.59880 4.02818 4.92615 -0.007660 -0.042186 0.028126
2.78507 6.43922 9.03509 0.085365 -0.062828 0.087546
9.02339 9.09377 0.36014 0.048277 -0.040307 -0.018056
3.18113 9.30778 5.19655 -0.010703 0.109784 0.042681
2.00407 7.99380 6.81470 -0.021697 0.012288 0.010760
5.03901 2.66601 4.04963 0.046925 0.086195 -0.084516
7.69669 2.72676 0.87980 -0.029586 -0.037229 0.069869
0.02454 1.63631 6.00393 -0.029138 -0.012342 -0.017479
6.96737 9.67888 8.52502 -0.032940 -0.054981 0.048945
9.36969 0.85906 4.04226 -0.005477 -0.031412 0.027748
1.24968 4.63444 9.44015 0.078563 0.035362 0.148678
8.42116 0.40109 7.48668 -0.000868 0.048463 -0.021586
4.39919 6.53669 3.75502 -0.021991 -0.064764 -0.157943
7.62040 9.61421 6.29367 0.033847 -0.054071 0.043150
0.11360 5.07772 2.13781 0.107186 -0.033505 0.004759
7.64514 0.45742 9.84079 0.003678 0.025976 -0.024986
0.20011 9.94402 3.17297 0.015289 -0.060926 -0.038950
1.04312 4.22100 0.99456 0.045344 0.116312 0.137534
8.93509 9.15650 8.44159 0.018056 -0.000435 -0.003687
3.12119 5.62076 2.95993 0.012216 -0.005515 -0.014234
6.74998 0.17362 4.95220 -0.033691 0.001954 -0.052760
8.87709 4.97015 1.03293 0.045064 -0.075472 0.015978
3.49003 5.72567 5.58183 -0.013662 0.129151 0.015606
-----------------------------------------------------------------------------------
total drift: 0.000915 0.038761 0.046961
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.4769950754 eV
energy without entropy= -629.4214021655 energy(sigma->0) = -629.45846411
d Force = 0.3863350E-01[ 0.256E-01, 0.517E-01] d Energy = 0.3885261E-01-0.219E-03
d Force =-0.5436460E+00[-0.485E+00,-0.603E+00] d Ewald =-0.5437383E+00 0.922E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.038853 1 .order -0.038633 -0.051680 -0.025587
(g-gl).g = 0.956E-01 g.g = 0.989E-01 gl.gl = 0.140E+00
g(Force) = 0.989E-01 g(Stress)= 0.000E+00 ortho =-0.582E-03
gamma = 0.68053
trial = 0.52489
opt step = 0.99473 (harmonic = 1.03959) maximal distance =0.04617648
next E = -629.488604 (d E = -0.05046)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.4692265E-03 (-0.8198643E+00)
number of electron 379.0000022 magnetization
augmentation part 18.6960318 magnetization
free energy = -0.629476530712E+03 energy without entropy= -0.629420929894E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 2) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) :-0.1475013E-01 (-0.1731347E-01)
number of electron 379.0000022 magnetization
augmentation part 18.6974072 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8586
0.8586
free energy = -0.629491280842E+03 energy without entropy= -0.629435682240E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 3) ---------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) : 0.1260663E-02 (-0.3518601E-03)
number of electron 379.0000022 magnetization
augmentation part 18.6965089 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4539
1.0123 1.8956
free energy = -0.629490020179E+03 energy without entropy= -0.629434422148E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 4) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) : 0.4672110E-03 (-0.3247490E-03)
number of electron 379.0000022 magnetization
augmentation part 18.6950873 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2819
2.0897 0.8780 0.8780
free energy = -0.629489552968E+03 energy without entropy= -0.629433954767E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 5) ---------------------------------------
eigenvalue-minimisations : 4512
total energy-change (2. order) :-0.1807836E-04 (-0.7186008E-04)
number of electron 379.0000022 magnetization
augmentation part 18.6957065 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2671
2.3123 0.9672 0.9672 0.8218
free energy = -0.629489571046E+03 energy without entropy= -0.629433973415E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 6) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) : 0.5132035E-05 (-0.2764522E-04)
number of electron 379.0000022 magnetization
augmentation part 18.6959684 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2551
2.3449 1.0127 1.0127 0.9525 0.9525
free energy = -0.629489565914E+03 energy without entropy= -0.629433968642E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 7) ---------------------------------------
eigenvalue-minimisations : 2928
total energy-change (2. order) : 0.4071822E-05 (-0.2576954E-05)
number of electron 379.0000022 magnetization
augmentation part 18.6959684 magnetization
free energy = -0.629489561842E+03 energy without entropy= -0.629433964493E+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 -86.7598 2 -84.8164 3 -86.5838 4 -86.1036 5 -86.4368
6 -86.2508 7 -86.3714 8 -86.3188 9 -86.4524 10 -87.0280
11 -87.0199 12 -86.2649 13 -86.4738 14 -85.8634 15 -86.5785
16 -86.4967 17 -86.1920 18 -86.6915 19 -85.8711 20 -86.7062
21 -85.8901 22 -87.0222 23 -86.7258 24 -86.6913 25 -86.2005
26 -73.0301 27 -72.7525 28 -72.6920 29 -72.3813 30 -72.3008
31 -72.8721 32 -72.7141 33 -73.0549 34 -72.8696 35 -72.5185
36 -72.5140 37 -72.5313 38 -72.9687 39 -72.6560 40 -72.6769
41 -72.8949 42 -72.1959 43 -72.6854 44 -72.5489 45 -72.5673
46 -72.6144 47 -73.0256 48 -73.1251 49 -72.2188 50 -72.7081
51 -72.8881 52 -72.8522 53 -72.6839 54 -72.8555 55 -73.0664
56 -72.9001 57 -65.4001 58 -64.8161 59 -65.1009 60 -64.8139
61 -64.7845 62 -65.1915 63 -64.6485 64 -64.7799 65 -49.9622
66 -50.1793 67 -49.9828 68 -49.9600 69 -50.7639 70 -49.8734
71 -50.1568 72 -30.4364 73 -36.1822 74 -35.6241 75 -36.0843
76 -35.8292 77 -35.6710 78 -35.9577 79 -35.6229 80 -34.4494
81 -34.4616 82 -34.1899 83 -34.4518 84 -34.0090 85 -34.4134
86 -34.3496 87 -34.3465 88 -34.3836 89 -34.2616 90 -34.2413
91 -33.7911 92 -34.1826 93 -34.1726 94 -35.5673
E-fermi : 4.3477 XC(G=0): -9.0619 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2726 2.00000
2 -18.1338 2.00000
3 -18.0009 2.00000
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63 -5.1965 2.00000
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127 -1.2256 2.00000
128 -1.1767 2.00000
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160 0.1562 2.00000
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173 0.7761 2.00000
174 0.8480 2.00000
175 0.9405 2.00000
176 0.9532 2.00000
177 1.0092 2.00000
178 1.1159 2.00000
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185 1.8906 2.00000
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201 7.8417 -0.00000
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207 8.3524 -0.00000
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211 8.7320 -0.00000
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215 8.9697 -0.00000
216 8.9873 -0.00000
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223 9.4296 -0.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -18.0019 2.00000
4 -17.7218 2.00000
5 -17.6385 2.00000
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31 -15.9367 2.00000
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35 -13.2052 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
18.805 26.240 0.007 0.015 -0.001 0.014 0.029 -0.001
26.240 36.617 0.010 0.021 -0.001 0.020 0.040 -0.002
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0.029 0.040 -0.005 7.877 0.004 -0.010 14.696 0.007
-0.001 -0.002 -0.001 0.004 7.885 -0.002 0.007 14.710
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 -4038.18886 -4100.47608 -3755.82711 319.65131 -308.69824 270.15791
Hartree 2744.81094 2564.06729 2807.10666 -9.09586 -209.19039 87.10021
E(xc) -1641.87336 -1641.50705 -1641.85082 0.25104 -0.45841 0.64327
Local -3972.72597 -3679.72665 -4270.42810 -284.38378 507.04387 -331.73703
n-local -105.80620 -101.87200 -100.22811 13.86563 -1.86193 -0.87978
augment 90.87999 89.09720 86.64587 -2.92099 -0.65312 -1.14551
Kinetic 6449.89209 6397.29237 6398.90341 -47.37164 12.39094 -32.98218
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.3663139 4.2527568 1.6994687 -10.0042919 -1.4272759 -8.8431158
in kB 6.6702853 6.4968077 2.5962269 -15.2832534 -2.1804061 -13.5093598
external PRESSURE = 5.2544399 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
-----------------------------------------------------------------------------------------------
0.463E+02 0.347E+02 0.479E+02 -.460E+02 -.368E+02 -.518E+02 -.346E+00 0.224E+01 0.404E+01 -.169E-02 -.891E-03 -.993E-03
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-----------------------------------------------------------------------------------------------
0.528E+02 -.121E+03 -.356E+02 -.107E-12 0.206E-12 0.000E+00 -.528E+02 0.121E+03 0.356E+02 -.832E-02 0.171E-01 -.261E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.11500 6.48685 8.57034 0.004411 0.135926 0.067466
7.97167 5.43635 8.31195 -0.095233 0.011733 0.051533
3.54390 4.53234 0.02401 -0.069133 0.115268 -0.071414
2.13207 8.23935 2.68772 -0.082211 0.014775 -0.069469
6.91943 8.39474 0.28648 0.034556 -0.066479 -0.155107
6.22583 5.47180 6.82560 0.135522 0.126172 0.086489
2.14885 1.23077 5.13404 0.007743 0.109049 -0.171275
5.33785 4.59191 2.66789 0.049056 -0.007799 0.176831
5.46252 1.09091 9.43235 -0.006180 -0.002097 0.002892
0.14857 4.89123 5.48496 -0.086326 -0.065791 -0.139833
4.40130 0.09756 6.90580 0.105431 -0.027004 0.066002
2.26712 2.42764 9.81056 -0.064438 0.077146 -0.158873
10.05327 1.11753 8.95837 -0.052643 -0.083430 -0.001843
8.59772 8.89299 4.21687 -0.019152 0.014813 -0.048062
6.03069 1.71312 2.13330 0.075097 -0.155428 -0.175352
9.97898 7.08462 0.71556 -0.039207 0.117250 -0.072139
8.80197 3.44709 7.42868 -0.074738 -0.012346 0.080449
6.16099 2.54552 7.01384 0.077436 -0.104632 0.011728
1.45797 2.11932 2.35212 -0.130086 0.069592 -0.075463
5.87788 8.20305 5.45873 0.054656 0.164669 0.087827
0.24093 9.49025 6.50923 -0.035597 -0.032590 0.070492
5.04829 8.97876 2.61008 0.058380 0.129707 0.097557
0.25421 6.93004 7.80303 -0.022101 0.153447 -0.029323
8.30763 5.93801 3.19013 0.019030 0.192396 0.026643
9.26033 1.30676 1.83010 0.060038 -0.051869 -0.114912
6.09704 7.42905 9.40465 -0.091930 -0.155438 -0.094790
4.80459 4.59845 1.08503 0.031878 -0.057477 0.007248
2.04925 1.06791 3.50229 0.040719 -0.145357 0.054916
2.34067 1.56830 1.04319 0.070677 -0.042061 0.156219
3.67672 3.12309 9.23416 0.112781 -0.155562 0.056377
5.56239 3.98738 6.56400 -0.074925 0.050900 0.002905
6.07283 8.15195 1.66712 -0.042892 0.042296 0.045049
6.18567 6.60875 5.62684 0.085343 -0.078096 -0.114766
4.22262 0.45033 8.50688 0.004467 -0.048453 -0.028484
5.12731 1.62739 0.76311 -0.026266 0.028349 0.065701
8.14162 7.55163 3.42249 0.128734 -0.402935 -0.067507
6.13974 2.35972 8.62627 -0.037560 -0.077598 0.124397
5.35481 1.31839 6.31891 0.048967 -0.090433 0.035689
0.53360 6.64702 9.41448 -0.001415 -0.060905 -0.145767
1.49274 1.44405 8.75612 0.116322 0.085515 0.023209
1.36278 4.48708 4.47403 -0.012460 0.065193 0.079487
8.78272 6.85661 7.68492 0.058872 0.089460 -0.065158
1.05230 7.92880 1.45585 0.073664 0.013864 0.024139
7.73027 2.46975 6.59615 -0.105340 -0.079051 -0.077790
9.32425 2.56429 8.71968 -0.110432 0.118258 -0.045109
6.84219 5.28017 2.83477 -0.072461 -0.026307 0.060104
4.94902 8.32310 4.11188 -0.125386 0.075299 0.007967
5.02047 8.70680 6.80903 0.005438 0.050892 -0.086128
9.82665 8.54664 5.26257 0.059635 0.092077 0.061854
3.53586 8.87902 1.98398 -0.033463 -0.051872 -0.020871
5.75617 0.27446 2.86540 -0.036327 0.123110 -0.005866
0.79244 5.80965 6.69981 0.034230 0.040812 -0.009441
9.95828 3.49999 6.25925 0.138859 -0.080278 0.030686
9.02233 5.38676 4.60473 0.078404 -0.009320 -0.200627
2.75746 2.74363 5.37518 0.034175 0.066762 0.144789
9.73056 0.66133 0.35411 -0.020458 0.024965 0.069744
3.67745 6.04632 9.36629 0.015313 0.082474 -0.174058
8.62632 8.13923 0.44524 -0.008141 0.008497 0.030513
3.16249 0.01112 5.75949 -0.018645 -0.062215 -0.074540
1.20938 8.33331 7.36656 0.013903 -0.047356 0.044559
5.45238 2.94077 3.15070 -0.161525 0.102569 0.165072
7.69834 2.03216 1.64525 -0.160496 0.039360 0.025497
0.69613 0.87536 5.89805 -0.016632 0.014505 0.004021
3.71418 4.97519 4.93278 -0.146140 -0.193405 -0.191177
6.78298 10.00025 9.56146 0.007756 -0.021443 0.076468
9.30531 0.11351 3.21598 0.004678 -0.023803 0.033313
1.70767 4.11549 0.14173 0.191391 -0.122358 0.121328
9.28988 10.01638 7.86450 -0.116368 -0.078956 0.005328
4.01810 5.52057 3.60908 -0.071638 0.101443 0.005419
7.22283 9.41120 5.29833 -0.075177 -0.104448 0.011246
9.42129 5.62731 1.72853 -0.064678 -0.018476 0.164367
2.59923 4.02872 4.93155 -0.010795 -0.073144 -0.009246
2.78402 6.43952 9.04049 0.144317 -0.095563 0.107419
9.02184 9.09219 0.35817 0.048155 -0.051243 -0.016671
3.18061 9.31231 5.19671 -0.001643 0.124564 0.066752
2.00479 7.99516 6.81431 -0.044215 0.026808 0.022540
5.04147 2.66707 4.04905 0.071601 0.129051 -0.149630
7.69330 2.72736 0.88276 -0.010501 -0.060076 0.089337
0.02039 1.63528 6.00309 -0.010211 -0.024681 -0.021990
6.96407 9.67464 8.52674 -0.032128 -0.051148 0.051207
9.36932 0.85333 4.04336 0.004835 -0.005055 0.026861
1.26119 4.63543 9.44978 -0.007387 0.125819 -0.015270
8.41854 0.40097 7.48546 0.031325 0.039000 -0.005311
4.39081 6.53708 3.75133 -0.004898 -0.094967 -0.161643
7.62202 9.61018 6.29152 0.029303 -0.039541 0.057307
0.11522 5.07887 2.14170 0.121449 -0.040163 -0.009382
7.64295 0.45517 9.84094 0.007574 0.026862 -0.024061
0.19913 9.94209 3.16844 0.038725 -0.070180 -0.034874
1.06493 4.23544 1.00104 -0.018612 0.108856 0.206974
8.93322 9.15471 8.43847 0.039127 0.049742 -0.012577
3.11424 5.62393 2.96407 0.017637 -0.044782 -0.046253
6.75206 0.17260 4.94906 -0.053653 0.017830 -0.043339
8.88495 4.96461 1.02967 0.038311 -0.089133 0.001673
3.48681 5.73116 5.57983 -0.028075 0.185674 0.041801
-----------------------------------------------------------------------------------
total drift: 0.016908 0.006058 0.023458
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.4895618424 eV
energy without entropy= -629.4339644928 energy(sigma->0) = -629.47102939
d Force = 0.1243642E-01[ 0.197E-02, 0.229E-01] d Energy = 0.1256677E-01-0.130E-03
d Force =-0.3864009E+00[-0.339E+00,-0.434E+00] d Ewald =-0.3864533E+00 0.524E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.1546344E-01 (-0.1261230E+01)
number of electron 379.0000000 magnetization
augmentation part 18.6963061 magnetization
free energy = -0.629505029355E+03 energy without entropy= -0.629449422331E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 2) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) :-0.2281716E-01 (-0.2681567E-01)
number of electron 379.0000000 magnetization
augmentation part 18.6987492 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8751
0.8751
free energy = -0.629527846514E+03 energy without entropy= -0.629472239052E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 3) ---------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) : 0.2190573E-02 (-0.5327374E-03)
number of electron 379.0000000 magnetization
augmentation part 18.6970342 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4374
1.0322 1.8426
free energy = -0.629525655941E+03 energy without entropy= -0.629470047469E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 4) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) : 0.8921370E-03 (-0.4309683E-03)
number of electron 379.0000000 magnetization
augmentation part 18.6949897 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3051
2.0361 0.9721 0.9070
free energy = -0.629524763804E+03 energy without entropy= -0.629469154249E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 5) ---------------------------------------
eigenvalue-minimisations : 4520
total energy-change (2. order) :-0.7981261E-04 (-0.1239490E-03)
number of electron 379.0000000 magnetization
augmentation part 18.6952711 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2096
2.1757 0.9293 0.9293 0.8041
free energy = -0.629524843616E+03 energy without entropy= -0.629469234641E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 6) ---------------------------------------
eigenvalue-minimisations : 4448
total energy-change (2. order) : 0.1145763E-04 (-0.2264361E-04)
number of electron 379.0000000 magnetization
augmentation part 18.6956607 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2546
2.2612 1.0748 1.0748 0.9312 0.9312
free energy = -0.629524832159E+03 energy without entropy= -0.629469223616E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 7) ---------------------------------------
eigenvalue-minimisations : 3000
total energy-change (2. order) : 0.5656613E-05 (-0.1834377E-05)
number of electron 379.0000000 magnetization
augmentation part 18.6956607 magnetization
free energy = -0.629524826502E+03 energy without entropy= -0.629469218025E+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 -86.7604 2 -84.8156 3 -86.5668 4 -86.0873 5 -86.4663
6 -86.2507 7 -86.3544 8 -86.2892 9 -86.4704 10 -87.0092
11 -87.0279 12 -86.2594 13 -86.5076 14 -85.8939 15 -86.5678
16 -86.5168 17 -86.1945 18 -86.6969 19 -85.8674 20 -86.7245
21 -85.8894 22 -87.0197 23 -86.7082 24 -86.6833 25 -86.2057
26 -73.0571 27 -72.7016 28 -72.6889 29 -72.3657 30 -72.2889
31 -72.8636 32 -72.7136 33 -73.0579 34 -72.8792 35 -72.5209
36 -72.5373 37 -72.5406 38 -72.9746 39 -72.6590 40 -72.6869
41 -72.8660 42 -72.1863 43 -72.6975 44 -72.5633 45 -72.5799
46 -72.6203 47 -73.0181 48 -73.1497 49 -72.2216 50 -72.6920
51 -72.8927 52 -72.8166 53 -72.6743 54 -72.8559 55 -73.0456
56 -72.9270 57 -65.4029 58 -64.8385 59 -65.0814 60 -64.8103
61 -64.7607 62 -65.1874 63 -64.6348 64 -64.7682 65 -49.9841
66 -50.1948 67 -49.9810 68 -49.9809 69 -50.7515 70 -49.9008
71 -50.1577 72 -30.4048 73 -36.2258 74 -35.6476 75 -36.1088
76 -35.8326 77 -35.7169 78 -35.9718 79 -35.6129 80 -34.4655
81 -34.4757 82 -34.1928 83 -34.4717 84 -34.0237 85 -34.4264
86 -34.3297 87 -34.3666 88 -34.3910 89 -34.2436 90 -34.2744
91 -33.7846 92 -34.1903 93 -34.1527 94 -35.4796
E-fermi : 4.3545 XC(G=0): -9.0616 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2733 2.00000
2 -18.1213 2.00000
3 -17.9978 2.00000
4 -17.7173 2.00000
5 -17.6439 2.00000
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63 -5.1997 2.00000
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70 -4.5280 2.00000
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101 -2.5999 2.00000
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103 -2.4444 2.00000
104 -2.4323 2.00000
105 -2.3679 2.00000
106 -2.2663 2.00000
107 -2.2546 2.00000
108 -2.1911 2.00000
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111 -2.0772 2.00000
112 -1.8931 2.00000
113 -1.8471 2.00000
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116 -1.7191 2.00000
117 -1.6623 2.00000
118 -1.6312 2.00000
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120 -1.5150 2.00000
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122 -1.3947 2.00000
123 -1.3650 2.00000
124 -1.3304 2.00000
125 -1.2819 2.00000
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127 -1.2292 2.00000
128 -1.1771 2.00000
129 -1.0344 2.00000
130 -1.0303 2.00000
131 -0.9780 2.00000
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148 -0.3608 2.00000
149 -0.3111 2.00000
150 -0.2895 2.00000
151 -0.2792 2.00000
152 -0.2203 2.00000
153 -0.1964 2.00000
154 -0.1369 2.00000
155 -0.0845 2.00000
156 -0.0124 2.00000
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158 0.0444 2.00000
159 0.1167 2.00000
160 0.1547 2.00000
161 0.1884 2.00000
162 0.2137 2.00000
163 0.2704 2.00000
164 0.2895 2.00000
165 0.3607 2.00000
166 0.4032 2.00000
167 0.4781 2.00000
168 0.5105 2.00000
169 0.5540 2.00000
170 0.6049 2.00000
171 0.6753 2.00000
172 0.6822 2.00000
173 0.7701 2.00000
174 0.8430 2.00000
175 0.9416 2.00000
176 0.9598 2.00000
177 1.0076 2.00000
178 1.1202 2.00000
179 1.2124 2.00000
180 1.3527 2.00000
181 1.4730 2.00000
182 1.5785 2.00000
183 1.6718 2.00000
184 1.8555 2.00000
185 1.8980 2.00000
186 2.3009 2.00000
187 2.6925 2.00000
188 2.9451 2.00000
189 3.5910 2.00000
190 4.3557 0.99004
191 5.1408 -0.00000
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195 7.0248 -0.00000
196 7.1330 -0.00000
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199 7.4948 -0.00000
200 7.5674 -0.00000
201 7.8584 -0.00000
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203 8.0372 -0.00000
204 8.0957 -0.00000
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206 8.2613 -0.00000
207 8.3601 -0.00000
208 8.4216 -0.00000
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210 8.6540 -0.00000
211 8.7344 -0.00000
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213 8.8047 -0.00000
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215 8.9723 -0.00000
216 8.9816 -0.00000
217 9.0072 -0.00000
218 9.0736 -0.00000
219 9.1955 -0.00000
220 9.2730 -0.00000
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222 9.3955 -0.00000
223 9.4273 -0.00000
224 9.4999 -0.00000
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233 10.0774 0.00000
234 10.0878 0.00000
235 10.1338 0.00000
236 10.2104 0.00000
237 10.2936 0.00000
238 10.3462 0.00000
239 10.4097 0.00000
240 10.4559 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2508 2.00000
2 -18.1489 2.00000
3 -17.9985 2.00000
4 -17.7260 2.00000
5 -17.6373 2.00000
6 -17.6048 2.00000
7 -17.4205 2.00000
8 -17.3805 2.00000
9 -17.2715 2.00000
10 -17.2474 2.00000
11 -17.1997 2.00000
12 -17.0572 2.00000
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14 -16.9023 2.00000
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19 -16.6738 2.00000
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22 -16.5213 2.00000
23 -16.5115 2.00000
24 -16.4435 2.00000
25 -16.3922 2.00000
26 -16.2859 2.00000
27 -16.2747 2.00000
28 -16.2400 2.00000
29 -16.2118 2.00000
30 -16.1533 2.00000
31 -15.9232 2.00000
32 -13.9142 2.00000
33 -13.5446 2.00000
34 -13.4463 2.00000
35 -13.2053 2.00000
36 -12.9909 2.00000
37 -12.9654 2.00000
38 -12.6913 2.00000
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40 -10.0284 2.00000
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45 -9.1617 2.00000
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50 -6.8935 2.00000
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60 -5.6369 2.00000
61 -5.4104 2.00000
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k-point 3 : 0.0000 0.5000 0.0000
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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
18.807 26.241 0.008 0.015 -0.001 0.015 0.028 -0.001
26.241 36.619 0.011 0.021 -0.001 0.021 0.039 -0.002
0.008 0.011 4.233 -0.003 -0.000 7.892 -0.005 -0.001
0.015 0.021 -0.003 4.226 0.002 -0.005 7.878 0.004
-0.001 -0.001 -0.000 0.002 4.230 -0.001 0.004 7.886
0.015 0.021 7.892 -0.005 -0.001 14.722 -0.009 -0.002
0.028 0.039 -0.005 7.878 0.004 -0.009 14.697 0.008
-0.001 -0.002 -0.001 0.004 7.886 -0.002 0.008 14.712
total augmentation occupancy for first ion, spin component: 1
8.949 -4.398 1.012 2.598 0.435 -0.416 -0.930 -0.207
-4.398 2.486 -0.774 -1.884 -0.307 0.290 0.587 0.141
1.012 -0.774 3.063 1.332 1.831 -0.918 -0.426 -0.666
2.598 -1.884 1.332 4.069 -0.307 -0.430 -1.089 0.025
0.435 -0.307 1.831 -0.307 5.131 -0.666 0.024 -1.592
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-0.930 0.587 -0.426 -1.089 0.024 0.142 0.322 0.013
-0.207 0.141 -0.666 0.025 -1.592 0.240 0.013 0.514
------------------------ 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 -4037.59759 -4098.36690 -3759.29788 318.52027 -312.42860 262.84939
Hartree 2744.64340 2564.89555 2805.48818 -9.33407 -211.39452 82.88725
E(xc) -1641.89508 -1641.52526 -1641.87328 0.23761 -0.46484 0.63540
Local -3973.11820 -3682.23318 -4265.69232 -283.19792 512.74595 -320.50517
n-local -105.85589 -101.86334 -100.35785 13.87865 -1.79564 -0.99702
augment 90.85509 89.07468 86.62679 -2.89808 -0.65877 -1.12620
Kinetic 6450.15883 6397.09018 6399.25075 -46.90657 12.33742 -32.48625
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.5682204 4.4494063 1.5220525 -9.7001119 -1.6590047 -8.7426011
in kB 6.9787318 6.7972231 2.3251934 -14.8185668 -2.5344111 -13.3558066
external PRESSURE = 5.3670494 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
-----------------------------------------------------------------------------------------------
0.469E+02 0.337E+02 0.490E+02 -.465E+02 -.359E+02 -.529E+02 -.467E+00 0.228E+01 0.383E+01 0.194E-02 0.547E-02 0.212E-03
0.338E+02 0.542E+02 -.929E+02 -.377E+02 -.586E+02 0.962E+02 0.390E+01 0.444E+01 -.328E+01 -.104E-02 0.258E-02 0.458E-03
0.475E+02 -.786E+02 -.261E+02 -.519E+02 0.793E+02 0.249E+02 0.443E+01 -.612E+00 0.129E+01 -.166E-02 0.131E-02 -.288E-02
0.294E+02 0.548E+02 -.800E+02 -.308E+02 -.568E+02 0.891E+02 0.138E+01 0.211E+01 -.918E+01 -.135E-02 0.214E-02 -.324E-02
-.232E+02 0.774E+01 0.107E+02 0.231E+02 -.271E+01 -.127E+02 0.835E-01 -.515E+01 0.196E+01 0.117E-02 0.275E-02 -.247E-02
-.113E+02 -.154E+02 -.652E+02 0.169E+02 0.158E+02 0.718E+02 -.548E+01 -.288E+00 -.657E+01 0.206E-02 0.314E-02 0.266E-02
0.105E+02 0.120E+02 0.160E+01 -.138E+02 -.153E+02 -.313E+00 0.329E+01 0.346E+01 -.130E+01 -.134E-02 -.525E-02 0.108E-02
0.134E+02 -.171E+02 -.688E+01 -.190E+02 0.158E+02 0.120E+02 0.541E+01 0.121E+01 -.517E+01 0.337E-02 0.345E-03 0.278E-04
-.376E+01 0.555E+02 -.247E+02 0.106E+02 -.580E+02 0.258E+02 -.688E+01 0.257E+01 -.102E+01 0.361E-02 -.518E-02 -.204E-02
0.505E+01 -.368E+02 0.392E+02 -.351E+01 0.325E+02 -.387E+02 -.156E+01 0.432E+01 -.553E+00 -.417E-02 0.168E-02 0.145E-02
0.578E+02 0.378E+02 -.120E+02 -.589E+02 -.373E+02 0.887E+01 0.120E+01 -.529E+00 0.304E+01 0.447E-02 -.370E-02 0.333E-02
0.425E+02 -.382E+02 0.212E+00 -.457E+02 0.433E+02 0.355E+01 0.330E+01 -.513E+01 -.386E+01 -.832E-03 -.270E-02 -.671E-03
-.643E+01 0.449E+02 0.499E+01 0.417E+01 -.455E+02 -.767E+01 0.222E+01 0.670E+00 0.267E+01 -.316E-02 -.433E-02 0.418E-03
-.837E+01 -.577E+02 0.359E+02 0.687E+01 0.608E+02 -.330E+02 0.152E+01 -.316E+01 -.291E+01 -.248E-02 0.892E-03 0.460E-03
-.613E+02 -.495E+02 -.413E+02 0.587E+02 0.508E+02 0.418E+02 0.264E+01 -.134E+01 -.576E+00 0.360E-02 -.522E-02 -.256E-02
-.407E+01 0.552E+02 -.327E+02 0.483E+00 -.569E+02 0.355E+02 0.359E+01 0.167E+01 -.279E+01 -.232E-02 0.496E-02 -.192E-02
0.226E+02 -.104E+03 -.533E+02 -.231E+02 0.107E+03 0.531E+02 0.531E+00 -.312E+01 0.163E+00 -.372E-02 -.230E-02 0.250E-02
0.262E+01 -.361E+02 0.356E+02 -.849E-01 0.355E+02 -.334E+02 -.257E+01 0.564E+00 -.217E+01 0.358E-02 -.361E-02 0.197E-02
0.940E+02 -.113E+03 -.147E+02 -.950E+02 0.117E+03 0.149E+02 0.923E+00 -.316E+01 -.205E+00 -.207E-02 -.333E-02 -.266E-02
-.232E+02 0.667E+01 -.248E+02 0.270E+02 -.220E+01 0.236E+02 -.384E+01 -.441E+01 0.124E+01 0.386E-02 0.347E-02 0.329E-02
-.282E+02 -.271E+01 -.126E+02 0.249E+02 0.402E+01 0.166E+02 0.330E+01 -.130E+01 -.400E+01 -.445E-02 -.745E-03 0.253E-02
0.508E+02 0.828E+01 0.277E+02 -.497E+02 -.929E+01 -.282E+02 -.111E+01 0.116E+01 0.521E+00 0.377E-02 -.442E-03 -.207E-02
-.594E+02 -.119E+02 -.203E+02 0.568E+02 0.132E+02 0.192E+02 0.260E+01 -.126E+01 0.101E+01 -.361E-02 0.501E-02 0.319E-02
-.490E+02 0.700E+02 0.556E+02 0.524E+02 -.679E+02 -.604E+02 -.338E+01 -.212E+01 0.485E+01 -.349E-03 0.608E-02 0.124E-03
-.299E+02 -.795E+02 -.752E+02 0.296E+02 0.774E+02 0.784E+02 0.219E+00 0.213E+01 -.323E+01 -.203E-02 -.528E-02 -.226E-02
0.337E+02 0.647E+02 0.157E+02 -.289E+02 -.629E+02 -.166E+02 -.471E+01 -.179E+01 0.986E+00 -.431E-02 0.256E-02 -.392E-02
-.359E+02 -.700E+02 0.250E+02 0.502E+02 0.714E+02 -.329E+02 -.143E+02 -.145E+01 0.802E+01 0.121E-01 -.838E-03 -.126E-01
0.865E+01 0.494E+02 0.689E+02 0.575E+00 -.683E+02 -.806E+02 -.924E+01 0.188E+02 0.117E+02 -.110E-02 -.247E-02 -.102E-02
-.234E+01 0.736E+02 -.525E+02 0.186E+02 -.992E+02 0.576E+02 -.162E+02 0.257E+02 -.508E+01 -.257E-02 -.757E-02 -.202E-02
-.991E+01 -.747E+02 0.985E+02 0.334E+02 0.661E+02 -.122E+03 -.234E+02 0.841E+01 0.232E+02 0.366E-02 -.396E-02 0.318E-02
0.712E+02 -.729E+02 0.312E+02 -.966E+02 0.740E+02 -.453E+02 0.253E+02 -.109E+01 0.141E+02 0.573E-02 0.375E-03 0.716E-02
0.141E+02 0.105E+03 0.319E+02 -.915E+01 -.126E+03 -.248E+02 -.494E+01 0.215E+02 -.718E+01 0.451E-02 0.627E-02 0.352E-02
-.666E+01 0.700E+02 -.391E+01 0.124E+02 -.800E+02 -.150E+02 -.567E+01 0.101E+02 0.187E+02 0.708E-02 0.207E-02 0.327E-02
0.142E+03 0.118E+03 -.738E+02 -.167E+03 -.123E+03 0.879E+02 0.244E+02 0.518E+01 -.141E+02 0.347E-02 -.808E-02 0.988E-03
0.566E+02 -.207E+02 -.425E+02 -.804E+02 0.302E+02 0.472E+02 0.238E+02 -.949E+01 -.476E+01 0.515E-02 -.898E-02 0.111E-02
-.329E+02 -.237E+01 0.544E+02 0.209E+02 0.743E+01 -.658E+02 0.122E+02 -.517E+01 0.114E+02 0.198E-02 -.489E-02 -.277E-02
-.770E+02 -.127E+03 -.895E+02 0.882E+02 0.146E+03 0.107E+03 -.111E+02 -.194E+02 -.172E+02 0.321E-02 -.733E-02 0.139E-02
-.119E+02 -.165E+02 0.128E+03 0.121E+02 0.145E+02 -.153E+03 -.153E+00 0.194E+01 0.252E+02 0.103E-01 -.953E-02 0.566E-02
-.980E+02 0.557E+02 -.569E+02 0.114E+03 -.663E+02 0.623E+02 -.162E+02 0.106E+02 -.539E+01 -.180E-02 0.414E-02 -.544E-02
-.552E+02 0.492E+02 0.589E+02 0.699E+02 -.618E+02 -.829E+02 -.146E+02 0.127E+02 0.240E+02 -.124E-02 -.331E-03 0.326E-02
0.412E+02 -.598E+02 0.185E+03 -.460E+02 0.633E+02 -.215E+03 0.477E+01 -.353E+01 0.292E+02 -.134E-02 0.173E-02 0.360E-02
0.923E+02 -.153E+02 -.578E+01 -.112E+03 0.331E+02 -.534E+01 0.200E+02 -.177E+02 0.111E+02 -.379E-02 0.913E-02 0.101E-02
-.715E+02 0.423E+01 -.631E+01 0.760E+02 0.491E+01 -.543E+00 -.452E+01 -.915E+01 0.679E+01 0.204E-03 0.534E-02 -.493E-02
-.474E+02 0.309E+02 0.145E+03 0.604E+02 -.470E+02 -.167E+03 -.130E+02 0.160E+02 0.223E+02 -.318E-02 -.508E-02 0.266E-02
0.154E+02 -.120E+03 -.119E+03 -.198E+02 0.132E+03 0.138E+03 0.433E+01 -.118E+02 -.191E+02 -.110E-01 -.586E-03 0.288E-03
-.315E+02 0.580E+02 0.545E+02 0.314E+02 -.578E+02 -.584E+02 0.219E+00 -.127E+00 0.400E+01 -.301E-02 0.420E-02 -.251E-02
0.121E+03 0.605E+02 -.103E+02 -.140E+03 -.698E+02 0.133E+02 0.183E+02 0.932E+01 -.290E+01 0.114E-02 0.823E-02 0.228E-02
0.650E+02 0.119E+03 -.105E+03 -.681E+02 -.136E+03 0.125E+03 0.310E+01 0.164E+02 -.200E+02 0.780E-02 0.170E-02 0.701E-02
-.860E+02 0.734E+02 0.533E+02 0.984E+02 -.961E+02 -.555E+02 -.124E+02 0.228E+02 0.220E+01 -.551E-02 0.410E-02 0.251E-02
0.106E+03 0.349E+02 0.113E+03 -.114E+03 -.276E+02 -.135E+03 0.811E+01 -.733E+01 0.227E+02 0.956E-03 -.115E-02 -.420E-02
-.330E+02 -.511E+02 -.661E+02 0.405E+02 0.512E+02 0.853E+02 -.752E+01 -.108E+00 -.192E+02 0.415E-02 -.184E-02 0.192E-02
-.145E+03 -.111E+02 -.228E+02 0.166E+03 0.830E+01 0.243E+02 -.212E+02 0.281E+01 -.153E+01 -.586E-02 0.927E-02 -.165E-02
-.286E+02 0.510E+02 0.341E+02 0.422E+02 -.742E+02 -.397E+02 -.135E+02 0.232E+02 0.564E+01 -.239E-02 -.738E-02 0.681E-02
0.207E+02 0.477E+02 0.394E+02 -.339E+02 -.479E+02 -.321E+02 0.132E+02 0.191E+00 -.737E+01 -.484E-02 -.179E-02 -.537E-02
-.449E+02 -.100E+01 -.598E+02 0.622E+02 -.311E+01 0.753E+02 -.173E+02 0.414E+01 -.154E+02 -.587E-03 -.342E-02 0.378E-02
-.375E+02 0.393E+02 -.700E+02 0.409E+02 -.569E+02 0.734E+02 -.336E+01 0.176E+02 -.342E+01 -.516E-02 -.845E-02 0.197E-03
0.387E+02 -.708E+02 0.609E+01 -.344E+02 0.731E+02 0.252E+01 -.425E+01 -.228E+01 -.871E+01 0.397E-02 0.607E-02 -.687E-02
-.157E+02 0.469E+02 -.935E+01 0.125E+02 -.555E+02 0.105E+02 0.314E+01 0.863E+01 -.110E+01 -.311E-02 0.293E-02 -.209E-02
0.457E+02 0.607E+02 0.557E+01 -.485E+02 -.565E+02 -.844E+00 0.282E+01 -.411E+01 -.467E+01 0.425E-03 -.347E-02 0.319E-02
-.119E+03 -.482E+01 -.631E+02 0.121E+03 0.152E+02 0.800E+02 -.204E+01 -.103E+02 -.168E+02 -.203E-02 0.290E-02 0.445E-02
-.236E+02 -.128E+02 -.475E+02 0.269E+02 0.152E+02 0.441E+02 -.325E+01 -.240E+01 0.329E+01 0.129E-02 0.167E-02 0.145E-02
-.715E+02 -.843E+02 -.523E+02 0.716E+02 0.802E+02 0.610E+02 -.156E+00 0.413E+01 -.864E+01 -.215E-02 -.659E-02 -.216E-02
0.240E+02 -.501E+01 0.201E+02 -.203E+02 0.149E+01 -.186E+02 -.369E+01 0.349E+01 -.156E+01 -.536E-02 -.343E-02 0.562E-02
-.172E+02 -.437E+02 -.610E+02 0.343E+02 0.300E+02 0.692E+02 -.172E+02 0.138E+02 -.805E+01 0.472E-03 0.767E-03 -.169E-02
-.328E+01 0.259E+02 -.554E+01 -.450E-01 -.265E+02 0.824E+01 0.332E+01 0.559E+00 -.268E+01 0.215E-03 -.362E-02 -.704E-03
0.106E+02 -.268E+02 0.235E+02 -.155E+02 0.241E+02 -.268E+02 0.486E+01 0.267E+01 0.330E+01 -.282E-02 -.350E-02 -.182E-02
0.586E+02 -.634E+02 -.461E+02 -.584E+02 0.622E+02 0.471E+02 -.152E+00 0.132E+01 -.777E+00 0.516E-02 0.298E-03 0.118E-02
0.486E+01 0.261E+02 -.349E+01 -.225E+01 -.269E+02 0.240E+01 -.267E+01 0.736E+00 0.106E+01 -.502E-02 -.235E-02 0.126E-02
0.369E+02 -.411E+02 0.794E+02 -.344E+02 0.418E+02 -.838E+02 -.256E+01 -.621E+00 0.436E+01 0.175E-05 0.323E-02 -.523E-03
-.307E+02 -.334E+02 -.562E+01 0.317E+02 0.321E+02 0.367E+01 -.101E+01 0.126E+01 0.196E+01 -.359E-03 -.173E-02 0.212E-02
-.262E+02 0.579E+02 0.189E+02 0.253E+02 -.552E+02 -.183E+02 0.881E+00 -.268E+01 -.464E+00 -.601E-03 0.335E-02 -.221E-02
-.184E+02 -.323E+02 0.764E+01 0.204E+02 0.345E+02 -.760E+01 -.209E+01 -.220E+01 -.969E-01 -.180E-04 0.360E-03 0.130E-03
0.421E+02 -.311E+02 0.175E+02 -.483E+02 0.338E+02 -.194E+02 0.617E+01 -.277E+01 0.191E+01 0.697E-03 0.123E-02 0.294E-03
-.256E+02 -.369E+02 -.349E+00 0.282E+02 0.431E+02 -.198E+00 -.263E+01 -.619E+01 0.531E+00 -.414E-03 0.411E-03 -.360E-03
0.153E+02 0.624E+02 0.339E+02 -.152E+02 -.683E+02 -.379E+02 -.159E+00 0.588E+01 0.392E+01 0.428E-03 -.182E-04 0.606E-03
-.612E+02 0.256E+02 0.280E+02 0.666E+02 -.278E+02 -.316E+02 -.547E+01 0.217E+01 0.367E+01 0.640E-05 0.945E-03 0.110E-02
0.168E+02 0.140E+02 -.477E+02 -.197E+02 -.159E+02 0.541E+02 0.282E+01 0.195E+01 -.631E+01 0.130E-02 -.458E-03 -.135E-03
-.123E+02 -.598E+02 0.365E+02 0.123E+02 0.644E+02 -.415E+02 -.125E-02 -.467E+01 0.509E+01 0.102E-03 -.111E-02 -.753E-03
0.401E+02 -.331E+02 0.877E+01 -.447E+02 0.384E+02 -.814E+01 0.459E+01 -.535E+01 -.642E+00 -.124E-02 -.132E-02 0.569E-03
-.869E+01 0.192E+02 0.395E+02 0.955E+01 -.208E+02 -.444E+02 -.892E+00 0.160E+01 0.499E+01 0.128E-03 -.639E-03 -.398E-03
0.603E+01 -.419E+02 -.213E+02 -.565E+01 0.453E+02 0.252E+02 -.361E+00 -.340E+01 -.389E+01 -.992E-03 -.722E-03 0.303E-03
0.204E+02 -.184E+02 0.263E+02 -.228E+02 0.212E+02 -.305E+02 0.241E+01 -.267E+01 0.417E+01 -.660E-04 0.721E-03 -.442E-04
0.316E+02 -.111E+02 0.166E+02 -.359E+02 0.139E+02 -.185E+02 0.430E+01 -.276E+01 0.189E+01 -.792E-03 -.801E-03 0.224E-03
0.602E+01 -.286E+02 0.459E+01 -.403E+01 0.340E+02 -.393E+01 -.195E+01 -.541E+01 -.766E+00 0.579E-03 0.122E-02 -.293E-04
-.147E+02 -.804E+01 -.357E+02 0.167E+02 0.900E+01 0.406E+02 -.203E+01 -.100E+01 -.497E+01 -.650E-04 -.217E-03 0.118E-02
-.356E+02 0.272E+02 -.118E+02 0.399E+02 -.299E+02 0.139E+02 -.418E+01 0.269E+01 -.215E+01 -.452E-03 0.579E-03 -.774E-03
-.290E+02 -.207E+02 -.113E+02 0.333E+02 0.238E+02 0.127E+02 -.430E+01 -.310E+01 -.141E+01 0.198E-03 -.838E-03 -.227E-03
-.372E+02 0.156E+02 0.819E+01 0.423E+02 -.172E+02 -.836E+01 -.500E+01 0.155E+01 0.153E+00 -.912E-03 -.617E-03 -.611E-03
0.285E+02 -.113E+02 -.396E+02 -.318E+02 0.121E+02 0.442E+02 0.335E+01 -.748E+00 -.447E+01 0.108E-04 0.176E-03 -.316E-03
0.118E+02 0.325E+02 -.183E+02 -.136E+02 -.368E+02 0.212E+02 0.185E+01 0.440E+01 -.284E+01 -.898E-03 -.708E-04 0.281E-03
0.463E+02 -.135E+02 0.363E+02 -.505E+02 0.139E+02 -.393E+02 0.424E+01 -.520E+00 0.291E+01 0.224E-03 0.945E-03 -.235E-03
0.197E+01 -.451E+02 0.167E+02 -.435E+01 0.498E+02 -.185E+02 0.234E+01 -.474E+01 0.177E+01 0.432E-03 -.515E-03 0.504E-03
0.184E+02 0.363E+02 0.289E+02 -.210E+02 -.396E+02 -.323E+02 0.259E+01 0.321E+01 0.341E+01 -.281E-03 0.502E-03 -.786E-03
0.192E+02 -.562E+02 -.499E+02 -.206E+02 0.611E+02 0.542E+02 0.137E+01 -.506E+01 -.444E+01 0.732E-03 0.105E-02 0.815E-03
-----------------------------------------------------------------------------------------------
0.554E+02 -.121E+03 -.354E+02 0.181E-12 -.213E-12 0.568E-13 -.554E+02 0.121E+03 0.354E+02 -.559E-03 -.295E-01 0.186E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.11387 6.49477 8.56018 -0.055292 0.080458 0.009482
7.96951 5.43732 8.31488 -0.027942 0.035951 0.030616
3.55535 4.53227 0.01578 -0.002194 0.065786 0.035999
2.12801 8.24145 2.68356 -0.021101 0.027407 -0.007158
6.91735 8.39259 0.28630 -0.038502 -0.113237 -0.042323
6.22778 5.47153 6.82491 0.119804 0.080695 0.054901
2.14644 1.23161 5.13082 0.016596 0.135859 -0.011293
5.33985 4.59553 2.66975 -0.134475 -0.023683 -0.012438
5.46103 1.08991 9.43444 -0.060837 0.008883 0.073198
0.14548 4.88589 5.48195 -0.013827 -0.025229 -0.056392
4.40171 0.09862 6.90841 0.025614 -0.037513 -0.038548
2.26562 2.43155 9.81381 0.074265 -0.072410 -0.098431
10.05153 1.11812 8.95875 -0.043708 0.005183 -0.011167
8.59617 8.89175 4.21496 0.017656 -0.079352 -0.061615
6.02812 1.71418 2.13389 0.075465 -0.012742 -0.044209
9.97880 7.08389 0.71086 -0.003002 0.055758 -0.062336
8.80130 3.44747 7.43160 -0.050877 0.044436 -0.040901
6.16240 2.54358 7.01570 -0.026577 -0.036179 0.039930
1.45387 2.12221 2.34863 -0.099322 0.022716 -0.016728
5.87826 8.20233 5.46052 -0.029186 0.058021 0.004985
0.23855 9.49009 6.51041 0.027485 0.012271 0.049525
5.04809 8.98243 2.61507 -0.024620 0.144858 0.070268
0.25370 6.93132 7.79860 -0.002912 0.078679 -0.085827
8.30669 5.93680 3.18768 0.034620 -0.010917 -0.043374
9.25958 1.30399 1.82764 -0.010235 0.016036 -0.031527
6.09197 7.42383 9.40689 0.024281 -0.021456 0.026144
4.81898 4.59575 1.07601 -0.004966 -0.024567 0.096174
2.05167 1.07334 3.50214 -0.013524 -0.128675 -0.027823
2.34061 1.56399 1.04554 0.042046 0.023381 0.063312
3.68045 3.11817 9.23605 0.097394 -0.179186 0.004127
5.56052 3.98697 6.56718 -0.053124 0.034659 0.019293
6.07450 8.15506 1.67531 0.033087 0.046890 -0.084165
6.18836 6.60443 5.62227 0.069066 0.035370 -0.126309
4.22016 0.45030 8.50778 0.029495 -0.048807 0.009424
5.12573 1.62560 0.76823 -0.058683 -0.009726 -0.102632
8.14669 7.54287 3.42247 0.125790 -0.114439 0.016126
6.13759 2.35800 8.62945 0.005385 -0.063073 0.066654
5.35835 1.31571 6.32013 0.044551 -0.089933 0.043743
0.53437 6.64262 9.40791 -0.023104 -0.039274 -0.034702
1.49100 1.45318 8.75722 0.020747 0.040621 0.008277
1.36496 4.48846 4.47718 -0.050380 0.010585 0.032214
8.78291 6.85819 7.68145 0.004441 0.067985 -0.051255
1.05395 7.92781 1.45206 -0.007560 -0.012931 -0.070876
7.72830 2.47254 6.59541 -0.010530 -0.083681 -0.074084
9.31769 2.56717 8.72207 -0.036483 -0.034035 0.044508
6.83836 5.28113 2.83183 0.100709 0.058732 0.096968
4.94256 8.32679 4.11547 -0.063300 0.045030 0.087849
5.02221 8.70749 6.80994 -0.009643 0.036299 -0.050669
9.82748 8.54883 5.26163 0.004510 0.084360 0.035742
3.53547 8.87844 1.98530 0.006997 -0.037489 -0.020991
5.75235 0.28044 2.87134 -0.045100 0.048078 0.021581
0.79256 5.81440 6.69070 -0.022508 0.020448 -0.007597
9.96438 3.49566 6.26388 0.051605 -0.040137 0.073842
9.02226 5.37500 4.59629 0.045296 -0.008224 -0.161316
2.75697 2.74371 5.37930 0.037679 0.031706 0.147272
9.72961 0.65968 0.35492 -0.006342 0.005097 -0.019376
3.68181 6.04437 9.35468 0.091027 0.000237 -0.096716
8.62442 8.13761 0.44510 0.013230 -0.014237 0.015870
3.15993 0.01321 5.76109 0.039184 0.078541 0.056639
1.20961 8.33424 7.36702 -0.022859 -0.002110 0.052500
5.44754 2.94819 3.15116 0.005219 -0.031239 -0.115272
7.69511 2.03104 1.64760 -0.083603 -0.027961 0.064235
0.69623 0.87734 5.90378 -0.002325 -0.026158 -0.042515
3.70741 4.97582 4.92953 -0.024550 0.117058 0.072662
6.78047 9.99750 9.56459 -0.001471 -0.004766 0.026274
9.30560 0.11168 3.21453 -0.005148 -0.051647 0.022275
1.72213 4.11371 0.14708 0.023408 0.118857 0.219204
9.28667 10.01684 7.86527 -0.071469 -0.034424 -0.034847
4.01282 5.51980 3.60720 -0.083998 0.047865 -0.047671
7.22051 9.40794 5.29702 -0.000377 -0.022852 0.011816
9.42410 5.62502 1.72713 -0.055946 -0.057125 0.133100
2.59941 4.02752 4.93687 -0.089467 -0.059435 -0.057159
2.78639 6.43755 9.04859 -0.002069 -0.021818 0.038158
9.02139 9.08935 0.35575 0.038716 -0.033413 -0.016784
3.18004 9.31993 5.19847 0.013379 -0.040776 -0.029551
2.00448 7.99720 6.81444 -0.027530 0.022672 0.006852
5.04570 2.67124 4.04488 -0.044994 0.069908 0.100108
7.68956 2.72654 0.88793 -0.007176 -0.005599 0.035193
0.01589 1.63363 6.00169 -0.010400 -0.010533 -0.019017
6.95992 9.66908 8.52973 -0.032611 -0.033306 0.060099
9.36906 0.84734 4.04514 0.017452 0.012120 0.019833
1.27281 4.63945 9.45931 -0.010268 0.110881 -0.016833
8.41660 0.40178 7.48407 0.023066 0.038836 0.000784
4.38210 6.53520 3.74367 0.037465 -0.000807 -0.109532
7.62440 9.60510 6.29069 0.002835 -0.039073 0.002249
0.11979 5.07910 2.14548 0.073302 -0.003221 -0.030753
7.64089 0.45349 9.84052 0.007956 0.016310 -0.017653
0.19905 9.93844 3.16296 0.030948 -0.070107 -0.019020
1.08686 4.25285 1.01264 0.035983 0.066982 0.133292
8.93223 9.15405 8.43497 0.005854 0.010280 0.034633
3.10754 5.62611 2.96721 -0.003277 -0.067908 -0.103738
6.75291 0.17199 4.94479 -0.037795 -0.034713 -0.005233
8.89394 4.95680 1.02637 0.055378 -0.057488 0.036203
3.48284 5.74124 5.57877 0.018204 -0.075174 -0.145779
-----------------------------------------------------------------------------------
total drift: -0.005897 0.009821 0.019209
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.5248265020 eV
energy without entropy= -629.4692180254 energy(sigma->0) = -629.50629034
d Force = 0.3504054E-01[ 0.186E-01, 0.515E-01] d Energy = 0.3526466E-01-0.224E-03
d Force = 0.7705144E+00[ 0.823E+00, 0.718E+00] d Ewald = 0.7704005E+00 0.114E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.035265 1 .order -0.035041 -0.051504 -0.018577
(g-gl).g = 0.963E-01 g.g = 0.100E+00 gl.gl = 0.989E-01
g(Force) = 0.100E+00 g(Stress)= 0.000E+00 ortho = 0.419E-02
gamma = 0.97409
trial = 0.49496
opt step = 0.75778 (harmonic = 0.77421) maximal distance =0.03358487
next E = -629.529792 (d E = -0.04023)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.2009335E-03 (-0.3558515E+00)
number of electron 378.9999997 magnetization
augmentation part 18.6956663 magnetization
free energy = -0.629524631225E+03 energy without entropy= -0.629469017808E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 2) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) :-0.6400437E-02 (-0.7541875E-02)
number of electron 378.9999997 magnetization
augmentation part 18.6964532 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8779
0.8779
free energy = -0.629531031662E+03 energy without entropy= -0.629475418161E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 3) ---------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) : 0.6176698E-03 (-0.1513823E-03)
number of electron 378.9999997 magnetization
augmentation part 18.6958665 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4342
1.0341 1.8344
free energy = -0.629530413992E+03 energy without entropy= -0.629474799949E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 4) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) : 0.2539543E-03 (-0.1202450E-03)
number of electron 378.9999997 magnetization
augmentation part 18.6950262 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3046
2.0401 0.9764 0.8974
free energy = -0.629530160038E+03 energy without entropy= -0.629474545477E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 5) ---------------------------------------
eigenvalue-minimisations : 4560
total energy-change (2. order) :-0.2240376E-04 (-0.3524917E-04)
number of electron 378.9999997 magnetization
augmentation part 18.6951039 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2053
2.1752 0.9234 0.9234 0.7991
free energy = -0.629530182442E+03 energy without entropy= -0.629474568192E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 6) ---------------------------------------
eigenvalue-minimisations : 4256
total energy-change (2. order) : 0.3599620E-05 (-0.6560649E-05)
number of electron 378.9999997 magnetization
augmentation part 18.6951039 magnetization
free energy = -0.629530178842E+03 energy without entropy= -0.629474564821E+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 -86.7607 2 -84.8156 3 -86.5573 4 -86.0787 5 -86.4829
6 -86.2510 7 -86.3453 8 -86.2722 9 -86.4806 10 -86.9987
11 -87.0327 12 -86.2566 13 -86.5266 14 -85.9106 15 -86.5616
16 -86.5277 17 -86.1963 18 -86.7003 19 -85.8653 20 -86.7348
21 -85.8897 22 -87.0185 23 -86.6991 24 -86.6786 25 -86.2085
26 -73.0723 27 -72.6739 28 -72.6860 29 -72.3582 30 -72.2831
31 -72.8585 32 -72.7132 33 -73.0600 34 -72.8855 35 -72.5223
36 -72.5498 37 -72.5460 38 -72.9779 39 -72.6607 40 -72.6915
41 -72.8490 42 -72.1820 43 -72.7045 44 -72.5709 45 -72.5880
46 -72.6231 47 -73.0142 48 -73.1641 49 -72.2230 50 -72.6827
51 -72.8956 52 -72.7960 53 -72.6693 54 -72.8554 55 -73.0336
56 -72.9425 57 -65.4041 58 -64.8510 59 -65.0711 60 -64.8090
61 -64.7471 62 -65.1849 63 -64.6280 64 -64.7609 65 -49.9967
66 -50.2033 67 -49.9798 68 -49.9928 69 -50.7434 70 -49.9161
71 -50.1582 72 -30.3865 73 -36.2482 74 -35.6615 75 -36.1223
76 -35.8350 77 -35.7408 78 -35.9796 79 -35.6075 80 -34.4757
81 -34.4842 82 -34.1943 83 -34.4838 84 -34.0298 85 -34.4346
86 -34.3186 87 -34.3789 88 -34.3955 89 -34.2329 90 -34.2937
91 -33.7790 92 -34.1955 93 -34.1417 94 -35.4321
E-fermi : 4.3583 XC(G=0): -9.0615 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2745 2.00000
2 -18.1135 2.00000
3 -17.9962 2.00000
4 -17.7202 2.00000
5 -17.6380 2.00000
6 -17.5940 2.00000
7 -17.4554 2.00000
8 -17.3882 2.00000
9 -17.2931 2.00000
10 -17.2437 2.00000
11 -17.1703 2.00000
12 -17.0516 2.00000
13 -17.0212 2.00000
14 -16.9088 2.00000
15 -16.8597 2.00000
16 -16.7936 2.00000
17 -16.7771 2.00000
18 -16.7266 2.00000
19 -16.6735 2.00000
20 -16.6281 2.00000
21 -16.5731 2.00000
22 -16.5485 2.00000
23 -16.5011 2.00000
24 -16.3991 2.00000
25 -16.3821 2.00000
26 -16.3221 2.00000
27 -16.2884 2.00000
28 -16.2386 2.00000
29 -16.2082 2.00000
30 -16.1436 2.00000
31 -15.9153 2.00000
32 -13.9009 2.00000
33 -13.5407 2.00000
34 -13.4610 2.00000
35 -13.2055 2.00000
36 -12.9958 2.00000
37 -12.9667 2.00000
38 -12.6932 2.00000
39 -12.6536 2.00000
40 -10.0334 2.00000
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44 -9.2648 2.00000
45 -9.1381 2.00000
46 -8.4676 2.00000
47 -7.6059 2.00000
48 -7.2941 2.00000
49 -7.0491 2.00000
50 -6.8634 2.00000
51 -6.7578 2.00000
52 -6.6882 2.00000
53 -6.6496 2.00000
54 -6.5088 2.00000
55 -6.4044 2.00000
56 -6.2750 2.00000
57 -6.1003 2.00000
58 -5.8276 2.00000
59 -5.7861 2.00000
60 -5.5923 2.00000
61 -5.4961 2.00000
62 -5.4306 2.00000
63 -5.2015 2.00000
64 -5.0184 2.00000
65 -4.9466 2.00000
66 -4.8555 2.00000
67 -4.8207 2.00000
68 -4.7334 2.00000
69 -4.6621 2.00000
70 -4.5238 2.00000
71 -4.4922 2.00000
72 -4.4003 2.00000
73 -4.3570 2.00000
74 -4.2271 2.00000
75 -4.1662 2.00000
76 -4.1070 2.00000
77 -4.0256 2.00000
78 -3.9593 2.00000
79 -3.8612 2.00000
80 -3.7747 2.00000
81 -3.7551 2.00000
82 -3.6931 2.00000
83 -3.6257 2.00000
84 -3.6094 2.00000
85 -3.5613 2.00000
86 -3.5113 2.00000
87 -3.4089 2.00000
88 -3.3542 2.00000
89 -3.3250 2.00000
90 -3.2809 2.00000
91 -3.1937 2.00000
92 -3.1099 2.00000
93 -3.1017 2.00000
94 -2.9647 2.00000
95 -2.9092 2.00000
96 -2.8765 2.00000
97 -2.7675 2.00000
98 -2.7541 2.00000
99 -2.6658 2.00000
100 -2.6308 2.00000
101 -2.6023 2.00000
102 -2.5682 2.00000
103 -2.4462 2.00000
104 -2.4309 2.00000
105 -2.3686 2.00000
106 -2.2679 2.00000
107 -2.2524 2.00000
108 -2.1880 2.00000
109 -2.1084 2.00000
110 -2.0810 2.00000
111 -2.0763 2.00000
112 -1.8920 2.00000
113 -1.8467 2.00000
114 -1.8120 2.00000
115 -1.7407 2.00000
116 -1.7190 2.00000
117 -1.6599 2.00000
118 -1.6311 2.00000
119 -1.6161 2.00000
120 -1.5136 2.00000
121 -1.4738 2.00000
122 -1.3958 2.00000
123 -1.3669 2.00000
124 -1.3298 2.00000
125 -1.2813 2.00000
126 -1.2751 2.00000
127 -1.2314 2.00000
128 -1.1774 2.00000
129 -1.0318 2.00000
130 -1.0286 2.00000
131 -0.9786 2.00000
132 -0.9689 2.00000
133 -0.9479 2.00000
134 -0.8908 2.00000
135 -0.8323 2.00000
136 -0.7880 2.00000
137 -0.7553 2.00000
138 -0.7204 2.00000
139 -0.6735 2.00000
140 -0.6431 2.00000
141 -0.5896 2.00000
142 -0.5567 2.00000
143 -0.4967 2.00000
144 -0.4678 2.00000
145 -0.4546 2.00000
146 -0.3878 2.00000
147 -0.3782 2.00000
148 -0.3645 2.00000
149 -0.3109 2.00000
150 -0.2881 2.00000
151 -0.2779 2.00000
152 -0.2201 2.00000
153 -0.1997 2.00000
154 -0.1373 2.00000
155 -0.0857 2.00000
156 -0.0119 2.00000
157 -0.0028 2.00000
158 0.0456 2.00000
159 0.1139 2.00000
160 0.1538 2.00000
161 0.1848 2.00000
162 0.2165 2.00000
163 0.2711 2.00000
164 0.2904 2.00000
165 0.3622 2.00000
166 0.4035 2.00000
167 0.4780 2.00000
168 0.5069 2.00000
169 0.5512 2.00000
170 0.6064 2.00000
171 0.6748 2.00000
172 0.6836 2.00000
173 0.7665 2.00000
174 0.8404 2.00000
175 0.9421 2.00000
176 0.9638 2.00000
177 1.0065 2.00000
178 1.1221 2.00000
179 1.2137 2.00000
180 1.3403 2.00000
181 1.4691 2.00000
182 1.5729 2.00000
183 1.6682 2.00000
184 1.8610 2.00000
185 1.9020 2.00000
186 2.3100 2.00000
187 2.6917 2.00000
188 2.9562 2.00000
189 3.5878 2.00000
190 4.3595 0.98947
191 5.1370 -0.00000
192 6.0016 -0.00000
193 6.2206 -0.00000
194 6.6165 -0.00000
195 7.0286 -0.00000
196 7.1389 -0.00000
197 7.1797 -0.00000
198 7.3612 -0.00000
199 7.4938 -0.00000
200 7.5704 -0.00000
201 7.8667 -0.00000
202 7.9581 -0.00000
203 8.0449 -0.00000
204 8.0984 -0.00000
205 8.2525 -0.00000
206 8.2603 -0.00000
207 8.3639 -0.00000
208 8.4219 -0.00000
209 8.4922 -0.00000
210 8.6543 -0.00000
211 8.7349 -0.00000
212 8.7740 -0.00000
213 8.8085 -0.00000
214 8.8933 -0.00000
215 8.9717 -0.00000
216 8.9800 -0.00000
217 9.0036 -0.00000
218 9.0700 -0.00000
219 9.1922 -0.00000
220 9.2709 -0.00000
221 9.3079 -0.00000
222 9.3929 -0.00000
223 9.4267 -0.00000
224 9.5020 -0.00000
225 9.5599 -0.00000
226 9.6417 -0.00000
227 9.6901 0.00000
228 9.7399 0.00000
229 9.8799 0.00000
230 9.9378 0.00000
231 9.9673 0.00000
232 10.0109 0.00000
233 10.0766 0.00000
234 10.0871 0.00000
235 10.1312 0.00000
236 10.2124 0.00000
237 10.2956 0.00000
238 10.3440 0.00000
239 10.4077 0.00000
240 10.4556 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2537 2.00000
2 -18.1394 2.00000
3 -17.9968 2.00000
4 -17.7290 2.00000
5 -17.6388 2.00000
6 -17.5994 2.00000
7 -17.4215 2.00000
8 -17.3903 2.00000
9 -17.2753 2.00000
10 -17.2441 2.00000
11 -17.2010 2.00000
12 -17.0539 2.00000
13 -17.0146 2.00000
14 -16.8966 2.00000
15 -16.8658 2.00000
16 -16.8062 2.00000
17 -16.7724 2.00000
18 -16.7190 2.00000
19 -16.6752 2.00000
20 -16.6364 2.00000
21 -16.5748 2.00000
22 -16.5235 2.00000
23 -16.5062 2.00000
24 -16.4395 2.00000
25 -16.3936 2.00000
26 -16.2844 2.00000
27 -16.2779 2.00000
28 -16.2384 2.00000
29 -16.2129 2.00000
30 -16.1472 2.00000
31 -15.9162 2.00000
32 -13.9018 2.00000
33 -13.5402 2.00000
34 -13.4580 2.00000
35 -13.2051 2.00000
36 -13.0024 2.00000
37 -12.9669 2.00000
38 -12.6922 2.00000
39 -12.6534 2.00000
40 -10.0386 2.00000
41 -9.9758 2.00000
42 -9.5755 2.00000
43 -9.4749 2.00000
44 -9.2438 2.00000
45 -9.1667 2.00000
46 -8.4539 2.00000
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48 -7.3152 2.00000
49 -7.1021 2.00000
50 -6.8947 2.00000
51 -6.7402 2.00000
52 -6.6657 2.00000
53 -6.6494 2.00000
54 -6.4684 2.00000
55 -6.3183 2.00000
56 -6.2371 2.00000
57 -6.2052 2.00000
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60 -5.6377 2.00000
61 -5.4063 2.00000
62 -5.3673 2.00000
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66 -4.8562 2.00000
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71 -4.4774 2.00000
72 -4.3619 2.00000
73 -4.3177 2.00000
74 -4.2046 2.00000
75 -4.1094 2.00000
76 -4.1023 2.00000
77 -4.0675 2.00000
78 -3.9744 2.00000
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81 -3.7453 2.00000
82 -3.7063 2.00000
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84 -3.5993 2.00000
85 -3.5491 2.00000
86 -3.4872 2.00000
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92 -3.1179 2.00000
93 -3.0541 2.00000
94 -3.0266 2.00000
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97 -2.8271 2.00000
98 -2.7770 2.00000
99 -2.6522 2.00000
100 -2.5975 2.00000
101 -2.5752 2.00000
102 -2.4885 2.00000
103 -2.4412 2.00000
104 -2.4073 2.00000
105 -2.3685 2.00000
106 -2.3414 2.00000
107 -2.3114 2.00000
108 -2.1671 2.00000
109 -2.0693 2.00000
110 -2.0244 2.00000
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130 -1.0438 2.00000
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175 0.9273 2.00000
176 0.9872 2.00000
177 1.0909 2.00000
178 1.1297 2.00000
179 1.1804 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
18.807 26.242 0.008 0.015 -0.001 0.015 0.028 -0.001
26.242 36.620 0.011 0.021 -0.001 0.021 0.039 -0.002
0.008 0.011 4.234 -0.003 -0.000 7.892 -0.005 -0.001
0.015 0.021 -0.003 4.226 0.002 -0.005 7.879 0.004
-0.001 -0.001 -0.000 0.002 4.231 -0.001 0.004 7.887
0.015 0.021 7.892 -0.005 -0.001 14.723 -0.009 -0.002
0.028 0.039 -0.005 7.879 0.004 -0.009 14.698 0.008
-0.001 -0.002 -0.001 0.004 7.887 -0.002 0.008 14.713
total augmentation occupancy for first ion, spin component: 1
8.995 -4.426 1.000 2.633 0.442 -0.412 -0.944 -0.210
-4.426 2.502 -0.767 -1.905 -0.310 0.288 0.595 0.143
1.000 -0.767 3.067 1.337 1.838 -0.920 -0.428 -0.669
2.633 -1.905 1.337 4.101 -0.295 -0.432 -1.101 0.020
0.442 -0.310 1.838 -0.295 5.149 -0.668 0.019 -1.598
-0.412 0.288 -0.920 -0.432 -0.668 0.290 0.143 0.241
-0.944 0.595 -0.428 -1.101 0.019 0.143 0.326 0.015
-0.210 0.143 -0.669 0.020 -1.598 0.241 0.015 0.516
------------------------ 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 -4037.34670 -4097.24899 -3761.11868 317.95485 -314.41644 258.96136
Hartree 2744.53426 2565.31499 2804.66693 -9.44124 -212.55584 80.65525
E(xc) -1641.90315 -1641.53179 -1641.88176 0.23047 -0.46833 0.63104
Local -3973.24461 -3683.53335 -4263.22995 -282.62014 515.77007 -314.54414
n-local -105.86285 -101.82599 -100.40712 13.89884 -1.76487 -1.05154
augment 90.84007 89.06141 86.61495 -2.88589 -0.66120 -1.11599
Kinetic 6450.29736 6396.97907 6399.42786 -46.66004 12.31539 -32.22113
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.6920378 4.5930053 1.4498913 -9.5231542 -1.7812194 -8.6851423
in kB 7.1678838 7.0165949 2.2149550 -14.5482339 -2.7211149 -13.2680286
external PRESSURE = 5.4664779 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
-----------------------------------------------------------------------------------------------
0.472E+02 0.332E+02 0.497E+02 -.467E+02 -.355E+02 -.534E+02 -.530E+00 0.231E+01 0.372E+01 0.497E-03 0.373E-02 0.137E-03
0.334E+02 0.539E+02 -.927E+02 -.374E+02 -.583E+02 0.961E+02 0.394E+01 0.446E+01 -.334E+01 -.129E-02 0.175E-02 0.648E-03
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-----------------------------------------------------------------------------------------------
0.568E+02 -.121E+03 -.352E+02 -.458E-12 0.284E-12 -.213E-12 -.568E+02 0.121E+03 0.352E+02 -.211E-03 -.252E-01 0.134E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.11328 6.49898 8.55479 -0.086095 0.051724 -0.020534
7.96837 5.43784 8.31643 0.008420 0.050610 0.023754
3.56144 4.53223 0.01141 0.037144 0.041037 0.103681
2.12585 8.24257 2.68136 0.013333 0.034857 0.028332
6.91625 8.39144 0.28620 -0.072984 -0.138438 0.016818
6.22882 5.47138 6.82454 0.108095 0.056966 0.038685
2.14517 1.23206 5.12911 0.022491 0.147646 0.077306
5.34092 4.59745 2.67074 -0.235404 -0.033451 -0.112219
5.46024 1.08938 9.43555 -0.090922 0.014803 0.111109
0.14384 4.88306 5.48035 0.018748 -0.009604 -0.022169
4.40192 0.09917 6.90979 -0.019150 -0.041080 -0.094480
2.26482 2.43362 9.81554 0.148185 -0.148622 -0.066427
10.05060 1.11843 8.95896 -0.039781 0.052799 -0.016928
8.59535 8.89108 4.21394 0.040749 -0.129344 -0.066069
6.02676 1.71474 2.13421 0.073752 0.065953 0.030494
9.97871 7.08350 0.70837 0.013450 0.022393 -0.056148
8.80094 3.44767 7.43315 -0.041729 0.077530 -0.105429
6.16315 2.54254 7.01669 -0.080657 -0.001832 0.053180
1.45170 2.12375 2.34678 -0.082521 0.003007 0.008603
5.87846 8.20194 5.46148 -0.074873 0.000962 -0.042097
0.23729 9.49001 6.51103 0.061258 0.033311 0.037879
5.04798 8.98438 2.61772 -0.067225 0.143068 0.049778
0.25343 6.93200 7.79625 0.008766 0.038059 -0.112132
8.30619 5.93616 3.18638 0.042609 -0.123033 -0.080578
9.25918 1.30252 1.82633 -0.047644 0.051781 0.013493
6.08928 7.42106 9.40807 0.085656 0.049851 0.088796
4.82662 4.59431 1.07122 -0.023388 -0.006408 0.139144
2.05295 1.07622 3.50205 -0.043149 -0.121150 -0.072288
2.34058 1.56170 1.04678 0.026169 0.057609 0.014616
3.68244 3.11557 9.23705 0.088189 -0.192387 -0.024577
5.55953 3.98674 6.56886 -0.040496 0.026991 0.028508
6.07539 8.15670 1.67966 0.072745 0.050301 -0.151482
6.18980 6.60213 5.61985 0.060954 0.095485 -0.131472
4.21886 0.45029 8.50826 0.043485 -0.049830 0.029273
5.12488 1.62465 0.77094 -0.075758 -0.031144 -0.193726
8.14939 7.53822 3.42246 0.124611 0.039926 0.059546
6.13645 2.35708 8.63114 0.028813 -0.056057 0.035204
5.36022 1.31429 6.32078 0.043405 -0.090507 0.048812
0.53477 6.64029 9.40442 -0.033746 -0.026821 0.022087
1.49007 1.45803 8.75780 -0.029821 0.014572 0.000795
1.36611 4.48919 4.47885 -0.071410 -0.018527 0.007963
8.78301 6.85903 7.67960 -0.024810 0.057725 -0.043153
1.05482 7.92728 1.45005 -0.051031 -0.026722 -0.122603
7.72726 2.47401 6.59501 0.040049 -0.086747 -0.071464
9.31421 2.56870 8.72334 0.002750 -0.114789 0.091890
6.83633 5.28164 2.83027 0.195501 0.105817 0.116738
4.93913 8.32875 4.11738 -0.030232 0.030753 0.130462
5.02313 8.70785 6.81042 -0.016896 0.029178 -0.031175
9.82792 8.54999 5.26112 -0.025477 0.081233 0.022452
3.53526 8.87813 1.98600 0.028094 -0.030182 -0.021610
5.75032 0.28362 2.87449 -0.048344 0.009141 0.035733
0.79263 5.81693 6.68586 -0.053397 0.009284 -0.003226
9.96762 3.49336 6.26634 0.004531 -0.018699 0.096327
9.02222 5.36876 4.59180 0.028355 -0.004792 -0.140133
2.75671 2.74375 5.38148 0.039713 0.011617 0.149582
9.72911 0.65881 0.35535 0.000762 -0.006212 -0.067865
3.68412 6.04334 9.34851 0.128436 -0.041319 -0.060279
8.62341 8.13676 0.44503 0.024068 -0.025265 0.007832
3.15857 0.01433 5.76194 0.069323 0.154168 0.127572
1.20973 8.33473 7.36726 -0.042929 0.022157 0.057277
5.44497 2.95213 3.15140 0.095603 -0.101306 -0.266220
7.69339 2.03045 1.64884 -0.043377 -0.064794 0.083460
0.69629 0.87839 5.90683 0.003176 -0.048052 -0.067223
3.70382 4.97615 4.92780 0.045233 0.277898 0.207399
6.77915 9.99604 9.56625 -0.006835 0.004512 -0.000783
9.30575 0.11070 3.21376 -0.011927 -0.068450 0.014466
1.72980 4.11276 0.14992 -0.067696 0.251496 0.277723
9.28496 10.01708 7.86568 -0.049609 -0.009965 -0.057494
4.01002 5.51939 3.60620 -0.087595 0.019714 -0.074580
7.21927 9.40621 5.29633 0.040612 0.021625 0.012329
9.42559 5.62380 1.72639 -0.049952 -0.078623 0.117064
2.59950 4.02689 4.93969 -0.130552 -0.050662 -0.084050
2.78765 6.43650 9.05289 -0.076798 0.016184 0.004701
9.02115 9.08784 0.35447 0.033579 -0.023724 -0.016855
3.17974 9.32398 5.19940 0.021672 -0.129742 -0.082199
2.00431 7.99829 6.81451 -0.018981 0.020621 -0.001441
5.04794 2.67346 4.04267 -0.107242 0.036986 0.236027
7.68758 2.72610 0.89068 -0.005625 0.023841 0.006398
0.01350 1.63275 6.00095 -0.009855 -0.003901 -0.017726
6.95771 9.66613 8.53132 -0.032899 -0.023712 0.064550
9.36892 0.84415 4.04609 0.023931 0.021422 0.015967
1.27898 4.64158 9.46436 -0.012193 0.102940 -0.018353
8.41557 0.40220 7.48334 0.018665 0.038655 0.004027
4.37747 6.53421 3.73961 0.059834 0.049455 -0.082196
7.62565 9.60240 6.29024 -0.011394 -0.038725 -0.026592
0.12221 5.07921 2.14748 0.047942 0.016254 -0.042220
7.63979 0.45260 9.84030 0.007896 0.010718 -0.014325
0.19901 9.93650 3.16005 0.026835 -0.070094 -0.010605
1.09851 4.26209 1.01880 0.066436 0.042510 0.090771
8.93171 9.15371 8.43311 -0.011899 -0.010649 0.059525
3.10398 5.62727 2.96888 -0.014490 -0.079957 -0.134128
6.75336 0.17166 4.94253 -0.029815 -0.062225 0.014898
8.89871 4.95265 1.02462 0.064278 -0.040069 0.055004
3.48073 5.74659 5.57820 0.040301 -0.209530 -0.240777
-----------------------------------------------------------------------------------
total drift: -0.008256 0.004932 0.022965
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.5301788423 eV
energy without entropy= -629.4745648209 energy(sigma->0) = -629.51164084
d Force = 0.5194356E-02[ 0.524E-03, 0.986E-02] d Energy = 0.5352340E-02-0.158E-03
d Force = 0.4519695E+00[ 0.467E+00, 0.437E+00] d Ewald = 0.4519557E+00 0.138E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.5223383E-02 (-0.1585308E+01)
number of electron 378.9999990 magnetization
augmentation part 18.6920654 magnetization
free energy = -0.629535405825E+03 energy without entropy= -0.629479776901E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 2) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) :-0.2798962E-01 (-0.3331084E-01)
number of electron 378.9999991 magnetization
augmentation part 18.6948723 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8580
0.8580
free energy = -0.629563395442E+03 energy without entropy= -0.629507766983E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 3) ---------------------------------------
eigenvalue-minimisations : 4616
total energy-change (2. order) : 0.2608931E-02 (-0.6691376E-03)
number of electron 378.9999991 magnetization
augmentation part 18.6926763 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4462
1.0231 1.8694
free energy = -0.629560786510E+03 energy without entropy= -0.629505157217E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 4) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) : 0.9982400E-03 (-0.5764233E-03)
number of electron 378.9999991 magnetization
augmentation part 18.6902357 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2970
2.0540 0.9185 0.9185
free energy = -0.629559788271E+03 energy without entropy= -0.629504156519E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 5) ---------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) :-0.7099308E-04 (-0.1338236E-03)
number of electron 378.9999991 magnetization
augmentation part 18.6908500 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2879
2.2816 1.0217 1.0217 0.8266
free energy = -0.629559859264E+03 energy without entropy= -0.629504228170E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 6) ---------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) :-0.2043944E-05 (-0.4021556E-04)
number of electron 378.9999991 magnetization
augmentation part 18.6913329 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2642
2.2977 1.0521 1.0521 0.9597 0.9597
free energy = -0.629559861308E+03 energy without entropy= -0.629504230808E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 7) ---------------------------------------
eigenvalue-minimisations : 3512
total energy-change (2. order) : 0.7258834E-05 (-0.4141776E-05)
number of electron 378.9999991 magnetization
augmentation part 18.6913329 magnetization
free energy = -0.629559854049E+03 energy without entropy= -0.629504223418E+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 -86.7747 2 -84.8278 3 -86.5777 4 -86.0844 5 -86.4659
6 -86.2626 7 -86.3458 8 -86.2773 9 -86.4539 10 -87.0060
11 -87.0177 12 -86.2582 13 -86.5307 14 -85.9029 15 -86.5673
16 -86.5205 17 -86.2071 18 -86.7036 19 -85.8718 20 -86.7255
21 -85.8804 22 -87.0404 23 -86.6892 24 -86.6298 25 -86.2177
26 -73.0930 27 -72.6829 28 -72.6800 29 -72.3421 30 -72.2820
31 -72.8492 32 -72.6967 33 -73.0454 34 -72.8604 35 -72.5221
36 -72.5460 37 -72.5332 38 -72.9746 39 -72.6513 40 -72.6987
41 -72.8705 42 -72.1716 43 -72.7039 44 -72.5682 45 -72.5783
46 -72.6007 47 -73.0203 48 -73.1817 49 -72.2045 50 -72.6881
51 -72.9167 52 -72.7835 53 -72.6809 54 -72.8500 55 -73.0575
56 -72.9467 57 -65.4368 58 -64.8399 59 -65.0621 60 -64.8188
61 -64.7573 62 -65.1975 63 -64.6168 64 -64.7458 65 -49.9695
66 -50.2044 67 -49.9867 68 -49.9891 69 -50.7581 70 -49.9048
71 -50.1379 72 -30.4012 73 -36.2663 74 -35.6534 75 -36.0715
76 -35.8411 77 -35.6942 78 -35.9821 79 -35.5891 80 -34.4572
81 -34.4696 82 -34.1627 83 -34.4878 84 -34.0484 85 -34.4231
86 -34.2933 87 -34.3542 88 -34.3820 89 -34.2687 90 -34.2949
91 -33.8108 92 -34.1808 93 -34.1165 94 -35.5072
E-fermi : 4.3508 XC(G=0): -9.0619 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2717 2.00000
2 -18.1273 2.00000
3 -17.9925 2.00000
4 -17.7229 2.00000
5 -17.6396 2.00000
6 -17.5960 2.00000
7 -17.4449 2.00000
8 -17.4090 2.00000
9 -17.2910 2.00000
10 -17.2320 2.00000
11 -17.1700 2.00000
12 -17.0493 2.00000
13 -17.0269 2.00000
14 -16.9051 2.00000
15 -16.8598 2.00000
16 -16.7946 2.00000
17 -16.7769 2.00000
18 -16.7208 2.00000
19 -16.6644 2.00000
20 -16.6234 2.00000
21 -16.5641 2.00000
22 -16.5405 2.00000
23 -16.4932 2.00000
24 -16.3958 2.00000
25 -16.3751 2.00000
26 -16.3164 2.00000
27 -16.2806 2.00000
28 -16.2330 2.00000
29 -16.2001 2.00000
30 -16.1288 2.00000
31 -15.8977 2.00000
32 -13.8942 2.00000
33 -13.5265 2.00000
34 -13.5023 2.00000
35 -13.2238 2.00000
36 -12.9870 2.00000
37 -12.9719 2.00000
38 -12.6967 2.00000
39 -12.6406 2.00000
40 -10.0158 2.00000
41 -9.9599 2.00000
42 -9.5573 2.00000
43 -9.4659 2.00000
44 -9.2524 2.00000
45 -9.1236 2.00000
46 -8.4847 2.00000
47 -7.6059 2.00000
48 -7.2922 2.00000
49 -7.0468 2.00000
50 -6.8727 2.00000
51 -6.7576 2.00000
52 -6.6919 2.00000
53 -6.6484 2.00000
54 -6.5040 2.00000
55 -6.3978 2.00000
56 -6.2716 2.00000
57 -6.0996 2.00000
58 -5.8259 2.00000
59 -5.7850 2.00000
60 -5.5961 2.00000
61 -5.4923 2.00000
62 -5.4312 2.00000
63 -5.2030 2.00000
64 -5.0169 2.00000
65 -4.9509 2.00000
66 -4.8606 2.00000
67 -4.8229 2.00000
68 -4.7325 2.00000
69 -4.6585 2.00000
70 -4.5181 2.00000
71 -4.4876 2.00000
72 -4.3973 2.00000
73 -4.3561 2.00000
74 -4.2380 2.00000
75 -4.1642 2.00000
76 -4.1065 2.00000
77 -4.0168 2.00000
78 -3.9552 2.00000
79 -3.8588 2.00000
80 -3.7732 2.00000
81 -3.7523 2.00000
82 -3.6971 2.00000
83 -3.6216 2.00000
84 -3.6047 2.00000
85 -3.5562 2.00000
86 -3.5080 2.00000
87 -3.4047 2.00000
88 -3.3566 2.00000
89 -3.3225 2.00000
90 -3.2745 2.00000
91 -3.1868 2.00000
92 -3.1123 2.00000
93 -3.0960 2.00000
94 -2.9652 2.00000
95 -2.9115 2.00000
96 -2.8743 2.00000
97 -2.7712 2.00000
98 -2.7553 2.00000
99 -2.6702 2.00000
100 -2.6232 2.00000
101 -2.6018 2.00000
102 -2.5618 2.00000
103 -2.4422 2.00000
104 -2.4285 2.00000
105 -2.3635 2.00000
106 -2.2643 2.00000
107 -2.2507 2.00000
108 -2.1890 2.00000
109 -2.1039 2.00000
110 -2.0750 2.00000
111 -2.0731 2.00000
112 -1.8872 2.00000
113 -1.8385 2.00000
114 -1.8101 2.00000
115 -1.7388 2.00000
116 -1.7277 2.00000
117 -1.6603 2.00000
118 -1.6304 2.00000
119 -1.6165 2.00000
120 -1.5081 2.00000
121 -1.4685 2.00000
122 -1.3929 2.00000
123 -1.3641 2.00000
124 -1.3288 2.00000
125 -1.2746 2.00000
126 -1.2718 2.00000
127 -1.2315 2.00000
128 -1.1716 2.00000
129 -1.0324 2.00000
130 -1.0238 2.00000
131 -0.9806 2.00000
132 -0.9691 2.00000
133 -0.9461 2.00000
134 -0.8895 2.00000
135 -0.8351 2.00000
136 -0.7847 2.00000
137 -0.7472 2.00000
138 -0.7230 2.00000
139 -0.6718 2.00000
140 -0.6401 2.00000
141 -0.5880 2.00000
142 -0.5471 2.00000
143 -0.4931 2.00000
144 -0.4688 2.00000
145 -0.4531 2.00000
146 -0.3898 2.00000
147 -0.3785 2.00000
148 -0.3569 2.00000
149 -0.3065 2.00000
150 -0.2898 2.00000
151 -0.2777 2.00000
152 -0.2171 2.00000
153 -0.1958 2.00000
154 -0.1292 2.00000
155 -0.0838 2.00000
156 -0.0051 2.00000
157 0.0020 2.00000
158 0.0454 2.00000
159 0.1183 2.00000
160 0.1612 2.00000
161 0.1896 2.00000
162 0.2178 2.00000
163 0.2706 2.00000
164 0.2916 2.00000
165 0.3651 2.00000
166 0.4036 2.00000
167 0.4910 2.00000
168 0.5149 2.00000
169 0.5591 2.00000
170 0.6098 2.00000
171 0.6705 2.00000
172 0.6930 2.00000
173 0.7721 2.00000
174 0.8475 2.00000
175 0.9337 2.00000
176 0.9581 2.00000
177 1.0050 2.00000
178 1.1220 2.00000
179 1.2221 2.00000
180 1.3453 2.00000
181 1.4636 2.00000
182 1.5758 2.00000
183 1.6652 2.00000
184 1.8529 2.00000
185 1.9104 2.00000
186 2.3111 2.00000
187 2.6761 2.00000
188 2.9561 2.00000
189 3.5689 2.00000
190 4.3522 0.98834
191 5.1182 -0.00000
192 5.9962 -0.00000
193 6.1974 -0.00000
194 6.6193 -0.00000
195 7.0243 -0.00000
196 7.1326 -0.00000
197 7.1684 -0.00000
198 7.3581 -0.00000
199 7.4823 -0.00000
200 7.5690 -0.00000
201 7.8692 -0.00000
202 7.9739 -0.00000
203 8.0460 -0.00000
204 8.1063 -0.00000
205 8.2522 -0.00000
206 8.2612 -0.00000
207 8.3643 -0.00000
208 8.4156 -0.00000
209 8.5013 -0.00000
210 8.6490 -0.00000
211 8.7361 -0.00000
212 8.7762 -0.00000
213 8.8170 -0.00000
214 8.8989 -0.00000
215 8.9721 -0.00000
216 8.9853 -0.00000
217 9.0086 -0.00000
218 9.0725 -0.00000
219 9.1948 -0.00000
220 9.2735 -0.00000
221 9.3144 -0.00000
222 9.3961 -0.00000
223 9.4297 -0.00000
224 9.5109 -0.00000
225 9.5613 -0.00000
226 9.6369 -0.00000
227 9.6897 0.00000
228 9.7341 0.00000
229 9.8831 0.00000
230 9.9438 0.00000
231 9.9713 0.00000
232 10.0155 0.00000
233 10.0802 0.00000
234 10.0877 0.00000
235 10.1363 0.00000
236 10.2119 0.00000
237 10.2938 0.00000
238 10.3420 0.00000
239 10.4026 0.00000
240 10.4549 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2484 2.00000
2 -18.1552 2.00000
3 -17.9932 2.00000
4 -17.7294 2.00000
5 -17.6428 2.00000
6 -17.6025 2.00000
7 -17.4136 2.00000
8 -17.4053 2.00000
9 -17.2765 2.00000
10 -17.2345 2.00000
11 -17.1975 2.00000
12 -17.0556 2.00000
13 -17.0149 2.00000
14 -16.8942 2.00000
15 -16.8667 2.00000
16 -16.8060 2.00000
17 -16.7728 2.00000
18 -16.7151 2.00000
19 -16.6641 2.00000
20 -16.6332 2.00000
21 -16.5623 2.00000
22 -16.5138 2.00000
23 -16.4988 2.00000
24 -16.4368 2.00000
25 -16.3898 2.00000
26 -16.2807 2.00000
27 -16.2690 2.00000
28 -16.2321 2.00000
29 -16.2043 2.00000
30 -16.1322 2.00000
31 -15.8985 2.00000
32 -13.8951 2.00000
33 -13.5259 2.00000
34 -13.4997 2.00000
35 -13.2233 2.00000
36 -12.9924 2.00000
37 -12.9729 2.00000
38 -12.6960 2.00000
39 -12.6403 2.00000
40 -10.0212 2.00000
41 -9.9605 2.00000
42 -9.5573 2.00000
43 -9.4559 2.00000
44 -9.2308 2.00000
45 -9.1530 2.00000
46 -8.4710 2.00000
47 -7.5561 2.00000
48 -7.3137 2.00000
49 -7.0998 2.00000
50 -6.9029 2.00000
51 -6.7437 2.00000
52 -6.6686 2.00000
53 -6.6433 2.00000
54 -6.4639 2.00000
55 -6.3183 2.00000
56 -6.2288 2.00000
57 -6.2053 2.00000
58 -5.9392 2.00000
59 -5.8059 2.00000
60 -5.6418 2.00000
61 -5.4125 2.00000
62 -5.3645 2.00000
63 -5.3471 2.00000
64 -5.0682 2.00000
65 -4.9458 2.00000
66 -4.8638 2.00000
67 -4.7328 2.00000
68 -4.6842 2.00000
69 -4.6207 2.00000
70 -4.5641 2.00000
71 -4.4767 2.00000
72 -4.3639 2.00000
73 -4.3152 2.00000
74 -4.2069 2.00000
75 -4.1086 2.00000
76 -4.0964 2.00000
77 -4.0600 2.00000
78 -3.9717 2.00000
79 -3.8827 2.00000
80 -3.7585 2.00000
81 -3.7436 2.00000
82 -3.7026 2.00000
83 -3.6528 2.00000
84 -3.5939 2.00000
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86 -3.4840 2.00000
87 -3.4209 2.00000
88 -3.3767 2.00000
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90 -3.2527 2.00000
91 -3.2223 2.00000
92 -3.1195 2.00000
93 -3.0556 2.00000
94 -3.0283 2.00000
95 -2.9595 2.00000
96 -2.8832 2.00000
97 -2.8270 2.00000
98 -2.7766 2.00000
99 -2.6495 2.00000
100 -2.5964 2.00000
101 -2.5673 2.00000
102 -2.4856 2.00000
103 -2.4373 2.00000
104 -2.4117 2.00000
105 -2.3627 2.00000
106 -2.3311 2.00000
107 -2.3111 2.00000
108 -2.1659 2.00000
109 -2.0649 2.00000
110 -2.0283 2.00000
111 -2.0033 2.00000
112 -1.8600 2.00000
113 -1.8527 2.00000
114 -1.7917 2.00000
115 -1.7447 2.00000
116 -1.7423 2.00000
117 -1.6661 2.00000
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119 -1.6164 2.00000
120 -1.5780 2.00000
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185 1.8773 2.00000
186 2.3415 2.00000
187 2.6921 2.00000
188 2.9552 2.00000
189 3.5505 2.00000
190 4.3542 0.97131
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192 5.9878 -0.00000
193 6.0838 -0.00000
194 6.8634 -0.00000
195 7.0421 -0.00000
196 7.1075 -0.00000
197 7.1165 -0.00000
198 7.3463 -0.00000
199 7.4951 -0.00000
200 7.6869 -0.00000
201 7.8670 -0.00000
202 7.9226 -0.00000
203 7.9530 -0.00000
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205 8.2457 -0.00000
206 8.2676 -0.00000
207 8.3902 -0.00000
208 8.4789 -0.00000
209 8.5126 -0.00000
210 8.6088 -0.00000
211 8.6177 -0.00000
212 8.7306 -0.00000
213 8.7729 -0.00000
214 8.7823 -0.00000
215 8.8836 -0.00000
216 9.0077 -0.00000
217 9.0379 -0.00000
218 9.1070 -0.00000
219 9.1616 -0.00000
220 9.2734 -0.00000
221 9.3105 -0.00000
222 9.3685 -0.00000
223 9.4228 -0.00000
224 9.4991 -0.00000
225 9.5675 -0.00000
226 9.6464 -0.00000
227 9.7148 0.00000
228 9.8048 0.00000
229 9.8640 0.00000
230 9.8900 0.00000
231 9.9597 0.00000
232 10.0529 0.00000
233 10.0694 0.00000
234 10.0820 0.00000
235 10.2070 0.00000
236 10.2326 0.00000
237 10.2742 0.00000
238 10.3801 0.00000
239 10.3948 0.00000
240 10.4573 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
18.810 26.245 0.008 0.015 -0.001 0.016 0.028 -0.002
26.245 36.625 0.012 0.020 -0.001 0.022 0.039 -0.002
0.008 0.012 4.234 -0.003 -0.000 7.893 -0.005 -0.001
0.015 0.020 -0.003 4.227 0.002 -0.005 7.880 0.004
-0.001 -0.001 -0.000 0.002 4.231 -0.001 0.004 7.888
0.016 0.022 7.893 -0.005 -0.001 14.725 -0.009 -0.002
0.028 0.039 -0.005 7.880 0.004 -0.009 14.700 0.007
-0.002 -0.002 -0.001 0.004 7.888 -0.002 0.007 14.715
total augmentation occupancy for first ion, spin component: 1
9.054 -4.461 0.919 2.693 0.387 -0.381 -0.966 -0.190
-4.461 2.523 -0.719 -1.942 -0.276 0.271 0.607 0.131
0.919 -0.719 3.047 1.315 1.845 -0.913 -0.420 -0.670
2.693 -1.942 1.315 4.150 -0.306 -0.425 -1.118 0.022
0.387 -0.276 1.845 -0.306 5.185 -0.670 0.022 -1.611
-0.381 0.271 -0.913 -0.425 -0.670 0.287 0.140 0.242
-0.966 0.607 -0.420 -1.118 0.022 0.140 0.332 0.014
-0.190 0.131 -0.670 0.022 -1.611 0.242 0.014 0.521
------------------------ 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 -4035.66259 -4103.88451 -3758.28166 311.79872 -310.10079 251.62535
Hartree 2744.33791 2561.60864 2807.29736 -12.44271 -212.15287 76.83652
E(xc) -1641.84343 -1641.45505 -1641.81395 0.20315 -0.48223 0.63057
Local -3974.59689 -3673.36681 -4268.84215 -274.10526 511.68844 -303.72049
n-local -105.50113 -101.96959 -100.24992 14.04707 -1.39930 -1.29668
augment 90.78318 89.05516 86.56715 -2.86675 -0.70229 -1.08924
Kinetic 6449.80145 6396.84394 6398.95859 -45.96369 11.75475 -31.68562
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.6961674 4.2094484 1.0130811 -9.3294607 -1.3942854 -8.6995774
in kB 7.1741925 6.4306466 1.5476532 -14.2523343 -2.1300075 -13.2900806
external PRESSURE = 5.0508308 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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0.161E+01 -.451E+02 0.167E+02 -.394E+01 0.497E+02 -.184E+02 0.231E+01 -.472E+01 0.179E+01 -.407E-03 -.126E-03 -.155E-03
0.179E+02 0.363E+02 0.289E+02 -.203E+02 -.396E+02 -.322E+02 0.251E+01 0.322E+01 0.342E+01 -.207E-04 0.186E-03 0.213E-04
0.189E+02 -.567E+02 -.497E+02 -.204E+02 0.620E+02 0.542E+02 0.137E+01 -.519E+01 -.448E+01 0.127E-03 -.598E-03 -.355E-03
-----------------------------------------------------------------------------------------------
0.569E+02 -.121E+03 -.340E+02 -.313E-12 0.391E-12 -.192E-12 -.569E+02 0.121E+03 0.340E+02 0.607E-02 -.159E-02 0.175E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10988 6.50821 8.54417 0.051456 0.111415 -0.068110
7.96645 5.44014 8.31996 0.099791 0.085049 0.008444
3.57378 4.53324 0.00600 0.024443 -0.109660 0.132711
2.12218 8.24557 2.67798 0.004129 0.031733 0.018333
6.91227 8.38565 0.28646 0.046574 0.022825 0.076820
6.23361 5.47261 6.82487 0.029576 0.031148 -0.095758
2.14338 1.23680 5.12796 0.008763 0.019744 0.125328
5.33669 4.60015 2.66962 -0.060004 0.038748 -0.142232
5.45636 1.08878 9.44056 -0.034502 -0.090015 -0.051041
0.14127 4.87752 5.47678 -0.033945 0.039261 0.081599
4.40182 0.09913 6.90988 -0.007808 -0.003201 0.020277
2.26724 2.43356 9.81701 0.175656 -0.066610 0.089549
10.04782 1.12040 8.95890 -0.027695 0.037308 -0.037879
8.59490 8.88643 4.21030 0.044205 -0.079619 0.025871
6.02615 1.71753 2.13560 -0.026655 0.009069 -0.047398
9.97889 7.08336 0.70224 -0.033167 -0.109927 0.002770
8.79917 3.45010 7.43327 -0.030530 -0.008215 -0.052925
6.16242 2.54057 7.01994 -0.069785 0.044248 0.061114
1.44546 2.12669 2.34355 -0.011435 -0.066507 0.045926
5.87685 8.20125 5.46215 -0.016692 -0.036601 -0.047631
0.23655 9.49073 6.51320 0.037328 0.065998 -0.015922
5.04600 8.99180 2.62399 -0.010870 -0.038540 -0.032562
0.25316 6.93428 7.78889 -0.024941 -0.050933 -0.034781
8.30638 5.93172 3.18182 0.076159 -0.139530 -0.087545
9.25718 1.30115 1.82424 -0.069215 0.009259 0.071863
6.08652 7.41720 9.41264 0.024884 -0.023199 0.017492
4.84027 4.59146 1.06595 -0.086205 0.037727 0.089694
2.05421 1.07840 3.49999 -0.078513 -0.058791 -0.032244
2.34122 1.55895 1.04949 -0.014929 0.096876 -0.033755
3.68848 3.10561 9.23828 0.037929 -0.051948 0.001360
5.55661 3.98704 6.57276 0.014252 0.036769 0.059687
6.07897 8.16111 1.68378 -0.066458 0.119690 0.012924
6.19408 6.60036 5.61184 0.046137 0.069866 -0.035318
4.21757 0.44896 8.50993 0.036533 -0.065886 -0.007636
5.12131 1.62204 0.77090 -0.047757 0.007594 0.030186
8.15772 7.53059 3.42401 0.101766 0.123585 0.044512
6.13507 2.35389 8.63523 0.071005 -0.015808 -0.039391
5.36488 1.30924 6.32328 0.057024 -0.031568 0.038114
0.53464 6.63522 9.39848 -0.043672 -0.004696 0.000422
1.48756 1.46748 8.75891 -0.105842 -0.045405 -0.039974
1.36639 4.49006 4.48218 -0.049879 -0.103849 -0.083268
8.78253 6.86213 7.67502 -0.061544 0.020359 -0.021857
1.05510 7.92559 1.44306 -0.005550 0.000041 -0.103286
7.72637 2.47449 6.59238 0.041285 -0.046612 -0.024979
9.30778 2.56853 8.72813 -0.031914 -0.046580 0.024593
6.83770 5.28538 2.83044 -0.045731 0.005369 0.081404
4.93192 8.33321 4.12439 -0.044172 0.046544 0.013556
5.02440 8.70931 6.81050 -0.038736 -0.026537 0.015171
9.82807 8.55430 5.26078 -0.024307 0.052875 0.027008
3.53561 8.87676 1.98673 0.038316 -0.015091 -0.018360
5.74525 0.28979 2.88133 -0.040035 0.024903 0.042087
0.79134 5.82188 6.67674 -0.088333 -0.034745 -0.040941
9.97379 3.48857 6.27348 -0.012597 0.078628 0.051430
9.02290 5.35697 4.57972 0.082094 -0.059512 0.017680
2.75727 2.74413 5.38951 0.042215 0.078723 0.100769
9.72820 0.65701 0.35436 -0.003636 -0.003413 -0.053774
3.69183 6.04031 9.33540 -0.070910 -0.077834 0.004954
8.62216 8.13449 0.44510 0.014268 -0.042096 -0.016670
3.15786 0.02048 5.76690 0.006077 -0.025006 -0.065084
1.20882 8.33623 7.36922 0.012592 0.047399 0.022529
5.44269 2.95682 3.14482 -0.041535 -0.184581 0.066964
7.68904 2.02763 1.65337 0.056560 -0.018304 0.000103
0.69648 0.87909 5.91073 0.001213 0.004789 -0.105210
3.69830 4.98411 4.93005 0.090859 -0.091275 -0.079607
6.77648 9.99342 9.56933 -0.025958 0.001864 0.016509
9.30572 0.10707 3.21270 0.021233 -0.020727 -0.016293
1.74234 4.11763 0.16256 0.030864 0.270524 0.000946
9.28046 10.01728 7.86492 0.045402 0.015871 -0.036357
4.00246 5.51915 3.60237 -0.045599 0.008625 0.006826
7.21804 9.40356 5.29536 0.079393 0.014781 -0.049802
9.42706 5.61945 1.72810 0.044260 -0.041363 -0.036914
2.59623 4.02437 4.94275 0.021409 0.118354 -0.052166
2.78798 6.43497 9.06104 -0.040926 0.008801 0.008464
9.02159 9.08439 0.35163 0.009061 -0.012492 -0.015101
3.17974 9.32812 5.19898 0.017759 0.021861 0.021476
2.00349 8.00086 6.81461 -0.035998 0.034387 0.014080
5.04930 2.67857 4.04477 -0.002450 0.100602 0.010790
7.68372 2.72592 0.89597 -0.005284 0.000437 0.036648
0.00877 1.63101 5.99911 0.018503 -0.035057 -0.015932
6.95272 9.65998 8.53599 -0.028607 -0.009347 0.028316
9.36928 0.83877 4.04827 0.031334 -0.004608 -0.020678
1.29019 4.64828 9.47332 0.019684 0.043772 0.084196
8.41414 0.40402 7.48207 -0.025373 0.047328 -0.007559
4.37041 6.53365 3.72985 0.073472 0.093935 -0.064784
7.62770 9.59634 6.28871 -0.017769 -0.024861 -0.035002
0.12801 5.07986 2.15011 0.009107 0.040990 -0.045504
7.63795 0.45123 9.83950 -0.002470 -0.011856 -0.011653
0.19964 9.93102 3.15434 -0.009403 -0.054892 0.004753
1.12202 4.28048 1.03270 0.000185 0.038158 0.173930
8.93042 9.15278 8.43120 -0.035679 -0.016297 0.076464
3.09695 5.62732 2.96846 -0.065297 -0.093389 -0.175260
6.75342 0.16941 4.93869 -0.013844 -0.078691 0.044235
8.90931 4.94384 1.02279 0.063986 -0.028344 0.075735
3.47785 5.75104 5.57079 -0.044583 0.046184 -0.028468
-----------------------------------------------------------------------------------
total drift: -0.000900 0.008097 0.016954
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.5598540487 eV
energy without entropy= -629.5042234177 energy(sigma->0) = -629.54131051
d Force = 0.2945761E-01[ 0.121E-01, 0.468E-01] d Energy = 0.2967521E-01-0.218E-03
d Force = 0.2114382E+01[ 0.219E+01, 0.204E+01] d Ewald = 0.2114386E+01-0.382E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.029675 1 .order -0.029458 -0.046808 -0.012107
(g-gl).g = 0.896E-01 g.g = 0.837E-01 gl.gl = 0.100E+00
g(Force) = 0.837E-01 g(Stress)= 0.000E+00 ortho = 0.200E-02
gamma = 0.89653
trial = 0.54752
opt step = 0.72943 (harmonic = 0.73854) maximal distance =0.03132111
next E = -629.561873 (d E = -0.03169)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.5638065E-03 (-0.1751511E+00)
number of electron 378.9999985 magnetization
augmentation part 18.6901968 magnetization
free energy = -0.629559297501E+03 energy without entropy= -0.629503662025E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 2) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) :-0.3086453E-02 (-0.3677244E-02)
number of electron 378.9999985 magnetization
augmentation part 18.6905181 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8659
0.8659
free energy = -0.629562383954E+03 energy without entropy= -0.629506748766E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 3) ---------------------------------------
eigenvalue-minimisations : 4616
total energy-change (2. order) : 0.2850144E-03 (-0.7518755E-04)
number of electron 378.9999985 magnetization
augmentation part 18.6901350 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4387
1.0274 1.8500
free energy = -0.629562098940E+03 energy without entropy= -0.629506463449E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 4) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) : 0.1087692E-03 (-0.6068061E-04)
number of electron 378.9999985 magnetization
augmentation part 18.6896363 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3047
2.0666 0.9238 0.9238
free energy = -0.629561990171E+03 energy without entropy= -0.629506353863E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 5) ---------------------------------------
eigenvalue-minimisations : 4432
total energy-change (2. order) :-0.8675535E-05 (-0.1436338E-04)
number of electron 378.9999985 magnetization
augmentation part 18.6897641 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2964
2.2978 1.0298 1.0298 0.8283
free energy = -0.629561998846E+03 energy without entropy= -0.629506362744E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 6) ---------------------------------------
eigenvalue-minimisations : 3696
total energy-change (2. order) :-0.1994486E-06 (-0.4192103E-05)
number of electron 378.9999985 magnetization
augmentation part 18.6897641 magnetization
free energy = -0.629561999046E+03 energy without entropy= -0.629506363124E+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 -86.7791 2 -84.8320 3 -86.5848 4 -86.0863 5 -86.4601
6 -86.2666 7 -86.3460 8 -86.2794 9 -86.4447 10 -87.0085
11 -87.0125 12 -86.2591 13 -86.5319 14 -85.9000 15 -86.5692
16 -86.5181 17 -86.2107 18 -86.7046 19 -85.8740 20 -86.7223
21 -85.8770 22 -87.0477 23 -86.6859 24 -86.6133 25 -86.2207
26 -73.1000 27 -72.6866 28 -72.6774 29 -72.3372 30 -72.2825
31 -72.8457 32 -72.6906 33 -73.0405 34 -72.8522 35 -72.5221
36 -72.5444 37 -72.5287 38 -72.9733 39 -72.6479 40 -72.7004
41 -72.8777 42 -72.1686 43 -72.7035 44 -72.5666 45 -72.5751
46 -72.5934 47 -73.0222 48 -73.1877 49 -72.1976 50 -72.6896
51 -72.9237 52 -72.7786 53 -72.6849 54 -72.8480 55 -73.0655
56 -72.9481 57 -65.4472 58 -64.8362 59 -65.0589 60 -64.8219
61 -64.7605 62 -65.2011 63 -64.6130 64 -64.7417 65 -49.9605
66 -50.2047 67 -49.9893 68 -49.9875 69 -50.7632 70 -49.9011
71 -50.1315 72 -30.4064 73 -36.2721 74 -35.6501 75 -36.0546
76 -35.8430 77 -35.6795 78 -35.9827 79 -35.5825 80 -34.4502
81 -34.4642 82 -34.1530 83 -34.4884 84 -34.0553 85 -34.4187
86 -34.2844 87 -34.3452 88 -34.3773 89 -34.2809 90 -34.2946
91 -33.8222 92 -34.1752 93 -34.1076 94 -35.5342
E-fermi : 4.3483 XC(G=0): -9.0620 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2709 2.00000
2 -18.1320 2.00000
3 -17.9911 2.00000
4 -17.7238 2.00000
5 -17.6402 2.00000
6 -17.5967 2.00000
7 -17.4415 2.00000
8 -17.4159 2.00000
9 -17.2901 2.00000
10 -17.2281 2.00000
11 -17.1694 2.00000
12 -17.0486 2.00000
13 -17.0289 2.00000
14 -16.9042 2.00000
15 -16.8598 2.00000
16 -16.7948 2.00000
17 -16.7766 2.00000
18 -16.7186 2.00000
19 -16.6611 2.00000
20 -16.6217 2.00000
21 -16.5611 2.00000
22 -16.5367 2.00000
23 -16.4905 2.00000
24 -16.3950 2.00000
25 -16.3719 2.00000
26 -16.3142 2.00000
27 -16.2776 2.00000
28 -16.2309 2.00000
29 -16.1970 2.00000
30 -16.1239 2.00000
31 -15.8919 2.00000
32 -13.8927 2.00000
33 -13.5229 2.00000
34 -13.5147 2.00000
35 -13.2297 2.00000
36 -12.9869 2.00000
37 -12.9703 2.00000
38 -12.6980 2.00000
39 -12.6359 2.00000
40 -10.0095 2.00000
41 -9.9544 2.00000
42 -9.5512 2.00000
43 -9.4593 2.00000
44 -9.2479 2.00000
45 -9.1185 2.00000
46 -8.4910 2.00000
47 -7.6058 2.00000
48 -7.2915 2.00000
49 -7.0459 2.00000
50 -6.8763 2.00000
51 -6.7574 2.00000
52 -6.6930 2.00000
53 -6.6476 2.00000
54 -6.5023 2.00000
55 -6.3955 2.00000
56 -6.2703 2.00000
57 -6.0993 2.00000
58 -5.8255 2.00000
59 -5.7843 2.00000
60 -5.5973 2.00000
61 -5.4909 2.00000
62 -5.4312 2.00000
63 -5.2034 2.00000
64 -5.0164 2.00000
65 -4.9523 2.00000
66 -4.8621 2.00000
67 -4.8234 2.00000
68 -4.7322 2.00000
69 -4.6572 2.00000
70 -4.5162 2.00000
71 -4.4858 2.00000
72 -4.3967 2.00000
73 -4.3554 2.00000
74 -4.2417 2.00000
75 -4.1633 2.00000
76 -4.1062 2.00000
77 -4.0136 2.00000
78 -3.9537 2.00000
79 -3.8581 2.00000
80 -3.7724 2.00000
81 -3.7513 2.00000
82 -3.6984 2.00000
83 -3.6202 2.00000
84 -3.6029 2.00000
85 -3.5545 2.00000
86 -3.5066 2.00000
87 -3.4033 2.00000
88 -3.3572 2.00000
89 -3.3216 2.00000
90 -3.2725 2.00000
91 -3.1844 2.00000
92 -3.1129 2.00000
93 -3.0940 2.00000
94 -2.9656 2.00000
95 -2.9121 2.00000
96 -2.8733 2.00000
97 -2.7724 2.00000
98 -2.7556 2.00000
99 -2.6717 2.00000
100 -2.6207 2.00000
101 -2.6015 2.00000
102 -2.5590 2.00000
103 -2.4412 2.00000
104 -2.4273 2.00000
105 -2.3617 2.00000
106 -2.2630 2.00000
107 -2.2501 2.00000
108 -2.1892 2.00000
109 -2.1025 2.00000
110 -2.0744 2.00000
111 -2.0699 2.00000
112 -1.8855 2.00000
113 -1.8357 2.00000
114 -1.8093 2.00000
115 -1.7381 2.00000
116 -1.7309 2.00000
117 -1.6601 2.00000
118 -1.6299 2.00000
119 -1.6163 2.00000
120 -1.5063 2.00000
121 -1.4666 2.00000
122 -1.3919 2.00000
123 -1.3630 2.00000
124 -1.3283 2.00000
125 -1.2731 2.00000
126 -1.2698 2.00000
127 -1.2312 2.00000
128 -1.1695 2.00000
129 -1.0328 2.00000
130 -1.0219 2.00000
131 -0.9815 2.00000
132 -0.9689 2.00000
133 -0.9452 2.00000
134 -0.8889 2.00000
135 -0.8359 2.00000
136 -0.7836 2.00000
137 -0.7445 2.00000
138 -0.7237 2.00000
139 -0.6711 2.00000
140 -0.6390 2.00000
141 -0.5874 2.00000
142 -0.5439 2.00000
143 -0.4917 2.00000
144 -0.4690 2.00000
145 -0.4525 2.00000
146 -0.3906 2.00000
147 -0.3786 2.00000
148 -0.3539 2.00000
149 -0.3050 2.00000
150 -0.2901 2.00000
151 -0.2772 2.00000
152 -0.2161 2.00000
153 -0.1941 2.00000
154 -0.1265 2.00000
155 -0.0829 2.00000
156 -0.0030 2.00000
157 0.0040 2.00000
158 0.0455 2.00000
159 0.1200 2.00000
160 0.1635 2.00000
161 0.1914 2.00000
162 0.2179 2.00000
163 0.2710 2.00000
164 0.2919 2.00000
165 0.3666 2.00000
166 0.4040 2.00000
167 0.4954 2.00000
168 0.5180 2.00000
169 0.5617 2.00000
170 0.6110 2.00000
171 0.6691 2.00000
172 0.6965 2.00000
173 0.7744 2.00000
174 0.8500 2.00000
175 0.9306 2.00000
176 0.9560 2.00000
177 1.0052 2.00000
178 1.1226 2.00000
179 1.2251 2.00000
180 1.3471 2.00000
181 1.4619 2.00000
182 1.5766 2.00000
183 1.6650 2.00000
184 1.8502 2.00000
185 1.9136 2.00000
186 2.3112 2.00000
187 2.6708 2.00000
188 2.9557 2.00000
189 3.5625 2.00000
190 4.3497 0.98797
191 5.1117 -0.00000
192 5.9942 -0.00000
193 6.1896 -0.00000
194 6.6198 -0.00000
195 7.0224 -0.00000
196 7.1298 -0.00000
197 7.1649 -0.00000
198 7.3566 -0.00000
199 7.4783 -0.00000
200 7.5683 -0.00000
201 7.8696 -0.00000
202 7.9789 -0.00000
203 8.0460 -0.00000
204 8.1087 -0.00000
205 8.2505 -0.00000
206 8.2631 -0.00000
207 8.3639 -0.00000
208 8.4139 -0.00000
209 8.5043 -0.00000
210 8.6469 -0.00000
211 8.7355 -0.00000
212 8.7773 -0.00000
213 8.8196 -0.00000
214 8.9003 -0.00000
215 8.9722 -0.00000
216 8.9868 -0.00000
217 9.0107 -0.00000
218 9.0734 -0.00000
219 9.1955 -0.00000
220 9.2744 -0.00000
221 9.3169 -0.00000
222 9.3971 -0.00000
223 9.4302 -0.00000
224 9.5138 -0.00000
225 9.5615 -0.00000
226 9.6351 -0.00000
227 9.6895 0.00000
228 9.7321 0.00000
229 9.8843 0.00000
230 9.9455 0.00000
231 9.9727 0.00000
232 10.0170 0.00000
233 10.0804 0.00000
234 10.0888 0.00000
235 10.1384 0.00000
236 10.2116 0.00000
237 10.2928 0.00000
238 10.3412 0.00000
239 10.4009 0.00000
240 10.4542 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2466 2.00000
2 -18.1607 2.00000
3 -17.9918 2.00000
4 -17.7293 2.00000
5 -17.6443 2.00000
6 -17.6036 2.00000
7 -17.4187 2.00000
8 -17.4027 2.00000
9 -17.2767 2.00000
10 -17.2312 2.00000
11 -17.1961 2.00000
12 -17.0563 2.00000
13 -17.0149 2.00000
14 -16.8936 2.00000
15 -16.8672 2.00000
16 -16.8056 2.00000
17 -16.7728 2.00000
18 -16.7137 2.00000
19 -16.6601 2.00000
20 -16.6319 2.00000
21 -16.5578 2.00000
22 -16.5103 2.00000
23 -16.4959 2.00000
24 -16.4359 2.00000
25 -16.3880 2.00000
26 -16.2791 2.00000
27 -16.2657 2.00000
28 -16.2296 2.00000
29 -16.2012 2.00000
30 -16.1272 2.00000
31 -15.8927 2.00000
32 -13.8937 2.00000
33 -13.5217 2.00000
34 -13.5129 2.00000
35 -13.2292 2.00000
36 -12.9910 2.00000
37 -12.9726 2.00000
38 -12.6973 2.00000
39 -12.6355 2.00000
40 -10.0150 2.00000
41 -9.9550 2.00000
42 -9.5512 2.00000
43 -9.4491 2.00000
44 -9.2261 2.00000
45 -9.1483 2.00000
46 -8.4775 2.00000
47 -7.5558 2.00000
48 -7.3131 2.00000
49 -7.0989 2.00000
50 -6.9059 2.00000
51 -6.7446 2.00000
52 -6.6694 2.00000
53 -6.6412 2.00000
54 -6.4621 2.00000
55 -6.3182 2.00000
56 -6.2261 2.00000
57 -6.2050 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
18.810 26.246 0.008 0.015 -0.001 0.016 0.028 -0.002
26.246 36.627 0.012 0.020 -0.001 0.022 0.039 -0.003
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0.015 0.020 -0.003 4.227 0.002 -0.005 7.880 0.004
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0.028 0.039 -0.005 7.880 0.004 -0.009 14.701 0.007
-0.002 -0.003 -0.001 0.004 7.889 -0.002 0.007 14.716
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 -4035.13645 -4106.08614 -3757.34364 309.74661 -308.65716 249.20213
Hartree 2744.24785 2560.36825 2808.16053 -13.42714 -212.00527 75.58854
E(xc) -1641.82179 -1641.42793 -1641.78950 0.19427 -0.48690 0.63046
Local -3974.99072 -3669.97674 -4270.68619 -271.28274 510.30766 -300.16423
n-local -105.37860 -102.02224 -100.20424 14.09256 -1.28471 -1.37338
augment 90.76334 89.05197 86.55052 -2.86023 -0.71567 -1.08020
Kinetic 6449.62890 6396.78998 6398.79159 -45.72998 11.56631 -31.50496
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.6901884 4.0748239 0.8567339 -9.2666463 -1.2757314 -8.7016380
in kB 7.1650585 6.2249849 1.3088064 -14.1563745 -1.9488962 -13.2932285
external PRESSURE = 4.8996166 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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0.316E+02 -.113E+02 0.167E+02 -.359E+02 0.141E+02 -.186E+02 0.431E+01 -.280E+01 0.191E+01 0.402E-04 -.169E-03 -.449E-04
0.569E+01 -.291E+02 0.517E+01 -.365E+01 0.347E+02 -.452E+01 -.196E+01 -.546E+01 -.711E+00 -.683E-03 -.112E-03 -.202E-04
-.149E+02 -.786E+01 -.356E+02 0.169E+02 0.881E+01 0.405E+02 -.206E+01 -.964E+00 -.495E+01 -.150E-03 -.167E-03 0.132E-03
-.357E+02 0.266E+02 -.115E+02 0.398E+02 -.292E+02 0.136E+02 -.416E+01 0.262E+01 -.215E+01 0.348E-03 -.123E-04 0.286E-04
-.291E+02 -.206E+02 -.111E+02 0.334E+02 0.237E+02 0.124E+02 -.430E+01 -.311E+01 -.137E+01 -.306E-03 -.980E-04 0.196E-03
-.372E+02 0.155E+02 0.831E+01 0.421E+02 -.171E+02 -.849E+01 -.496E+01 0.155E+01 0.193E+00 0.345E-03 -.315E-03 -.196E-03
0.275E+02 -.123E+02 -.397E+02 -.308E+02 0.132E+02 0.444E+02 0.328E+01 -.913E+00 -.455E+01 0.110E-02 0.440E-03 0.365E-03
0.117E+02 0.326E+02 -.184E+02 -.136E+02 -.370E+02 0.214E+02 0.183E+01 0.445E+01 -.285E+01 -.182E-04 -.151E-03 -.991E-04
0.462E+02 -.135E+02 0.366E+02 -.506E+02 0.139E+02 -.397E+02 0.430E+01 -.543E+00 0.291E+01 0.907E-05 0.501E-04 -.819E-04
0.155E+01 -.451E+02 0.167E+02 -.386E+01 0.497E+02 -.184E+02 0.231E+01 -.471E+01 0.179E+01 -.363E-03 -.234E-04 -.467E-05
0.178E+02 0.363E+02 0.289E+02 -.202E+02 -.396E+02 -.322E+02 0.249E+01 0.323E+01 0.342E+01 -.643E-04 0.275E-04 0.171E-03
0.189E+02 -.570E+02 -.498E+02 -.204E+02 0.623E+02 0.544E+02 0.138E+01 -.525E+01 -.451E+01 -.952E-04 -.344E-03 -.231E-03
-----------------------------------------------------------------------------------------------
0.569E+02 -.121E+03 -.336E+02 -.174E-12 -.185E-12 -.128E-12 -.569E+02 0.121E+03 0.337E+02 0.131E-01 -.710E-02 0.107E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10876 6.51127 8.54065 0.099693 0.130577 -0.081351
7.96581 5.44090 8.32113 0.131686 0.098022 0.004342
3.57788 4.53357 0.00420 0.018173 -0.164071 0.142196
2.12096 8.24657 2.67686 0.000022 0.030068 0.013993
6.91094 8.38373 0.28654 0.087239 0.079033 0.097059
6.23520 5.47302 6.82498 0.005518 0.024815 -0.138563
2.14279 1.23837 5.12758 0.005789 -0.016954 0.141347
5.33528 4.60104 2.66925 -0.003266 0.062309 -0.152030
5.45507 1.08858 9.44222 -0.016115 -0.122844 -0.103089
0.14042 4.87567 5.47560 -0.055143 0.057364 0.117358
4.40178 0.09912 6.90991 -0.003801 0.009519 0.058282
2.26804 2.43354 9.81750 0.183202 -0.042783 0.142062
10.04690 1.12106 8.95888 -0.021212 0.031079 -0.044329
8.59475 8.88488 4.20909 0.047427 -0.062630 0.058198
6.02595 1.71845 2.13606 -0.060186 -0.009222 -0.073221
9.97895 7.08331 0.70020 -0.046040 -0.153947 0.021106
8.79858 3.45090 7.43330 -0.026759 -0.036970 -0.038178
6.16217 2.53991 7.02102 -0.066358 0.057569 0.063354
1.44339 2.12767 2.34248 0.011675 -0.089177 0.057607
5.87632 8.20102 5.46237 0.004225 -0.049338 -0.050273
0.23630 9.49097 6.51392 0.026869 0.077921 -0.033250
5.04535 8.99427 2.62607 0.010255 -0.099397 -0.066480
0.25306 6.93503 7.78644 -0.037857 -0.080957 -0.006841
8.30645 5.93024 3.18031 0.089780 -0.142405 -0.087143
9.25652 1.30069 1.82355 -0.078174 -0.004896 0.089884
6.08560 7.41592 9.41415 0.003460 -0.047755 -0.007569
4.84481 4.59051 1.06420 -0.108416 0.053137 0.074425
2.05463 1.07913 3.49930 -0.091086 -0.038674 -0.018947
2.34143 1.55803 1.05039 -0.028804 0.110592 -0.050611
3.69048 3.10231 9.23869 0.020775 -0.003745 0.008948
5.55564 3.98714 6.57406 0.033724 0.040641 0.069704
6.08016 8.16257 1.68515 -0.112662 0.141767 0.064222
6.19550 6.59978 5.60918 0.041332 0.062085 -0.003779
4.21715 0.44851 8.51049 0.033622 -0.071761 -0.019581
5.12012 1.62118 0.77089 -0.039939 0.021741 0.105277
8.16049 7.52805 3.42453 0.094402 0.151202 0.040058
6.13462 2.35283 8.63658 0.085464 -0.002031 -0.064498
5.36642 1.30756 6.32411 0.060239 -0.012537 0.034497
0.53460 6.63353 9.39651 -0.046784 0.003307 -0.006358
1.48673 1.47061 8.75928 -0.130532 -0.065681 -0.051543
1.36648 4.49035 4.48328 -0.042224 -0.132312 -0.114453
8.78237 6.86315 7.67350 -0.074417 0.006767 -0.013898
1.05519 7.92503 1.44073 0.010017 0.008765 -0.096247
7.72607 2.47464 6.59151 0.041616 -0.033108 -0.009061
9.30564 2.56847 8.72973 -0.042898 -0.023827 0.002026
6.83815 5.28663 2.83049 -0.125068 -0.027950 0.069736
4.92952 8.33470 4.12672 -0.050024 0.051049 -0.025143
5.02482 8.70979 6.81053 -0.046443 -0.045426 0.030766
9.82811 8.55573 5.26067 -0.024585 0.043410 0.028549
3.53573 8.87631 1.98698 0.041499 -0.010009 -0.017593
5.74357 0.29184 2.88360 -0.035707 0.029587 0.044435
0.79091 5.82353 6.67371 -0.100523 -0.050371 -0.051569
9.97583 3.48698 6.27585 -0.018876 0.109921 0.035150
9.02313 5.35305 4.57571 0.099505 -0.077164 0.070412
2.75745 2.74426 5.39218 0.044050 0.100542 0.083935
9.72789 0.65641 0.35403 -0.004298 -0.002124 -0.049245
3.69440 6.03931 9.33105 -0.143105 -0.087467 0.027589
8.62174 8.13373 0.44513 0.011265 -0.048093 -0.025012
3.15763 0.02252 5.76855 -0.014664 -0.082932 -0.128627
1.20852 8.33673 7.36987 0.030932 0.055491 0.011195
5.44194 2.95837 3.14264 -0.085295 -0.211449 0.175556
7.68760 2.02669 1.65487 0.090241 -0.003188 -0.026964
0.69654 0.87932 5.91203 0.000101 0.022346 -0.118627
3.69647 4.98676 4.93080 0.107611 -0.218598 -0.177736
6.77560 9.99256 9.57036 -0.031866 0.002727 0.022260
9.30571 0.10587 3.21235 0.032228 -0.006555 -0.026860
1.74651 4.11925 0.16676 0.064257 0.277533 -0.087470
9.27897 10.01734 7.86467 0.078291 0.022724 -0.028746
3.99996 5.51907 3.60110 -0.030643 0.005144 0.033244
7.21764 9.40267 5.29503 0.091905 0.013456 -0.070404
9.42755 5.61801 1.72866 0.075656 -0.029433 -0.087300
2.59515 4.02353 4.94376 0.068801 0.172696 -0.041035
2.78808 6.43446 9.06375 -0.025474 0.004713 0.010054
9.02174 9.08325 0.35069 0.000827 -0.008965 -0.014723
3.17974 9.32949 5.19884 0.016427 0.070567 0.055018
2.00322 8.00171 6.81464 -0.041455 0.038669 0.018895
5.04975 2.68027 4.04546 0.030711 0.120607 -0.062356
7.68244 2.72586 0.89773 -0.005244 -0.007292 0.046294
0.00720 1.63044 5.99849 0.028183 -0.045992 -0.015391
6.95107 9.65794 8.53754 -0.027271 -0.004700 0.016235
9.36941 0.83698 4.04900 0.033746 -0.013190 -0.032784
1.29391 4.65051 9.47630 0.029524 0.024600 0.117239
8.41366 0.40462 7.48165 -0.039911 0.050024 -0.011609
4.36806 6.53347 3.72661 0.077866 0.108632 -0.059319
7.62839 9.59433 6.28820 -0.019991 -0.020527 -0.038155
0.12993 5.08008 2.15098 -0.004379 0.049077 -0.047031
7.63734 0.45077 9.83924 -0.006127 -0.019622 -0.010951
0.19985 9.92920 3.15244 -0.021537 -0.050079 0.009686
1.12983 4.28659 1.03731 -0.020379 0.037183 0.200418
8.92999 9.15247 8.43057 -0.043649 -0.018328 0.081913
3.09462 5.62734 2.96831 -0.082297 -0.098052 -0.188973
6.75344 0.16866 4.93742 -0.008620 -0.084328 0.053793
8.91284 4.94092 1.02219 0.064084 -0.024227 0.082994
3.47690 5.75252 5.56833 -0.073810 0.134104 0.043608
-----------------------------------------------------------------------------------
total drift: 0.008072 0.025457 0.031420
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.5619990458 eV
energy without entropy= -629.5063631237 energy(sigma->0) = -629.54345374
d Force = 0.2060072E-02[ 0.979E-04, 0.402E-02] d Energy = 0.2144997E-02-0.849E-04
d Force = 0.7373767E+00[ 0.746E+00, 0.729E+00] d Ewald = 0.7373798E+00-0.315E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.4252850E-02 (-0.1481136E+01)
number of electron 378.9999970 magnetization
augmentation part 18.6872435 magnetization
free energy = -0.629566251696E+03 energy without entropy= -0.629510610936E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 2) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) :-0.2685200E-01 (-0.3141492E-01)
number of electron 378.9999970 magnetization
augmentation part 18.6913145 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8441
0.8441
free energy = -0.629593103698E+03 energy without entropy= -0.629537464881E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 3) ---------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) : 0.2195190E-02 (-0.6077683E-03)
number of electron 378.9999970 magnetization
augmentation part 18.6890705 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4654
1.0048 1.9260
free energy = -0.629590908508E+03 energy without entropy= -0.629535269058E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 4) ---------------------------------------
eigenvalue-minimisations : 4448
total energy-change (2. order) : 0.9032308E-03 (-0.6125499E-03)
number of electron 378.9999970 magnetization
augmentation part 18.6866369 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2755
2.1078 0.9128 0.8059
free energy = -0.629590005277E+03 energy without entropy= -0.629534363917E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 5) ---------------------------------------
eigenvalue-minimisations : 4512
total energy-change (2. order) :-0.2245067E-04 (-0.1336215E-03)
number of electron 378.9999970 magnetization
augmentation part 18.6874006 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2544
2.3140 0.8414 0.9311 0.9311
free energy = -0.629590027728E+03 energy without entropy= -0.629534387604E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 6) ---------------------------------------
eigenvalue-minimisations : 4424
total energy-change (2. order) : 0.1752611E-04 (-0.4954121E-04)
number of electron 378.9999970 magnetization
augmentation part 18.6877505 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2492
2.3149 1.0143 1.0143 0.9511 0.9511
free energy = -0.629590010202E+03 energy without entropy= -0.629534371006E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 7) ---------------------------------------
eigenvalue-minimisations : 3680
total energy-change (2. order) : 0.5974223E-05 (-0.5008603E-05)
number of electron 378.9999970 magnetization
augmentation part 18.6877505 magnetization
free energy = -0.629590004228E+03 energy without entropy= -0.629534365065E+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 -86.7787 2 -84.8358 3 -86.5947 4 -86.0886 5 -86.4751
6 -86.2805 7 -86.3468 8 -86.2951 9 -86.4638 10 -87.0042
11 -87.0198 12 -86.2744 13 -86.4984 14 -85.8671 15 -86.5512
16 -86.5235 17 -86.2054 18 -86.7109 19 -85.8695 20 -86.7192
21 -85.8657 22 -87.0423 23 -86.6955 24 -86.6327 25 -86.2115
26 -73.1170 27 -72.7407 28 -72.6581 29 -72.3492 30 -72.3100
31 -72.8524 32 -72.7071 33 -73.0498 34 -72.8813 35 -72.5318
36 -72.5418 37 -72.5367 38 -72.9731 39 -72.6448 40 -72.6772
41 -72.8667 42 -72.1729 43 -72.6839 44 -72.5495 45 -72.5492
46 -72.6107 47 -73.0221 48 -73.2022 49 -72.1825 50 -72.6849
51 -72.8950 52 -72.7983 53 -72.6890 54 -72.8619 55 -73.0481
56 -72.9160 57 -65.4291 58 -64.8426 59 -65.0545 60 -64.8215
61 -64.7380 62 -65.2105 63 -64.6117 64 -64.7629 65 -49.9613
66 -50.1869 67 -49.9828 68 -49.9770 69 -50.7889 70 -49.8753
71 -50.1458 72 -30.4019 73 -36.2531 74 -35.6414 75 -36.0692
76 -35.8518 77 -35.6966 78 -36.0002 79 -35.5906 80 -34.4531
81 -34.4394 82 -34.1659 83 -34.4611 84 -34.0493 85 -34.3991
86 -34.3128 87 -34.3396 88 -34.3589 89 -34.2478 90 -34.2634
91 -33.8161 92 -34.1599 93 -34.1415 94 -35.5093
E-fermi : 4.3607 XC(G=0): -9.0623 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2737 2.00000
2 -18.1325 2.00000
3 -17.9888 2.00000
4 -17.7098 2.00000
5 -17.6293 2.00000
6 -17.5886 2.00000
7 -17.4470 2.00000
8 -17.4278 2.00000
9 -17.3013 2.00000
10 -17.2263 2.00000
11 -17.1723 2.00000
12 -17.0446 2.00000
13 -17.0190 2.00000
14 -16.9268 2.00000
15 -16.8622 2.00000
16 -16.7905 2.00000
17 -16.7551 2.00000
18 -16.7248 2.00000
19 -16.6734 2.00000
20 -16.6256 2.00000
21 -16.5611 2.00000
22 -16.5479 2.00000
23 -16.4929 2.00000
24 -16.3982 2.00000
25 -16.3688 2.00000
26 -16.3143 2.00000
27 -16.2726 2.00000
28 -16.2302 2.00000
29 -16.2022 2.00000
30 -16.1267 2.00000
31 -15.8946 2.00000
32 -13.9117 2.00000
33 -13.5258 2.00000
34 -13.4857 2.00000
35 -13.2420 2.00000
36 -12.9893 2.00000
37 -12.9713 2.00000
38 -12.6918 2.00000
39 -12.6429 2.00000
40 -9.9922 2.00000
41 -9.9335 2.00000
42 -9.5659 2.00000
43 -9.4490 2.00000
44 -9.2320 2.00000
45 -9.1142 2.00000
46 -8.4918 2.00000
47 -7.6060 2.00000
48 -7.2940 2.00000
49 -7.0552 2.00000
50 -6.8696 2.00000
51 -6.7568 2.00000
52 -6.6807 2.00000
53 -6.6464 2.00000
54 -6.5025 2.00000
55 -6.3846 2.00000
56 -6.2718 2.00000
57 -6.1074 2.00000
58 -5.8233 2.00000
59 -5.7757 2.00000
60 -5.5960 2.00000
61 -5.4896 2.00000
62 -5.4279 2.00000
63 -5.2004 2.00000
64 -5.0149 2.00000
65 -4.9518 2.00000
66 -4.8611 2.00000
67 -4.8176 2.00000
68 -4.7300 2.00000
69 -4.6570 2.00000
70 -4.5223 2.00000
71 -4.4832 2.00000
72 -4.4011 2.00000
73 -4.3585 2.00000
74 -4.2418 2.00000
75 -4.1647 2.00000
76 -4.1096 2.00000
77 -4.0169 2.00000
78 -3.9467 2.00000
79 -3.8566 2.00000
80 -3.7659 2.00000
81 -3.7573 2.00000
82 -3.7010 2.00000
83 -3.6151 2.00000
84 -3.5998 2.00000
85 -3.5572 2.00000
86 -3.5075 2.00000
87 -3.4017 2.00000
88 -3.3613 2.00000
89 -3.3220 2.00000
90 -3.2787 2.00000
91 -3.1830 2.00000
92 -3.1157 2.00000
93 -3.0913 2.00000
94 -2.9638 2.00000
95 -2.9070 2.00000
96 -2.8749 2.00000
97 -2.7700 2.00000
98 -2.7561 2.00000
99 -2.6728 2.00000
100 -2.6222 2.00000
101 -2.6007 2.00000
102 -2.5534 2.00000
103 -2.4429 2.00000
104 -2.4221 2.00000
105 -2.3582 2.00000
106 -2.2635 2.00000
107 -2.2516 2.00000
108 -2.1844 2.00000
109 -2.1034 2.00000
110 -2.0730 2.00000
111 -2.0656 2.00000
112 -1.8871 2.00000
113 -1.8359 2.00000
114 -1.8128 2.00000
115 -1.7405 2.00000
116 -1.7323 2.00000
117 -1.6596 2.00000
118 -1.6206 2.00000
119 -1.6139 2.00000
120 -1.5036 2.00000
121 -1.4636 2.00000
122 -1.3900 2.00000
123 -1.3588 2.00000
124 -1.3247 2.00000
125 -1.2736 2.00000
126 -1.2681 2.00000
127 -1.2322 2.00000
128 -1.1666 2.00000
129 -1.0393 2.00000
130 -1.0210 2.00000
131 -0.9845 2.00000
132 -0.9701 2.00000
133 -0.9486 2.00000
134 -0.8927 2.00000
135 -0.8360 2.00000
136 -0.7863 2.00000
137 -0.7445 2.00000
138 -0.7281 2.00000
139 -0.6724 2.00000
140 -0.6340 2.00000
141 -0.5941 2.00000
142 -0.5432 2.00000
143 -0.4895 2.00000
144 -0.4744 2.00000
145 -0.4560 2.00000
146 -0.3923 2.00000
147 -0.3765 2.00000
148 -0.3512 2.00000
149 -0.3064 2.00000
150 -0.2898 2.00000
151 -0.2814 2.00000
152 -0.2210 2.00000
153 -0.1940 2.00000
154 -0.1281 2.00000
155 -0.0860 2.00000
156 -0.0025 2.00000
157 0.0044 2.00000
158 0.0423 2.00000
159 0.1174 2.00000
160 0.1720 2.00000
161 0.2000 2.00000
162 0.2200 2.00000
163 0.2733 2.00000
164 0.2906 2.00000
165 0.3706 2.00000
166 0.4091 2.00000
167 0.4953 2.00000
168 0.5208 2.00000
169 0.5642 2.00000
170 0.6044 2.00000
171 0.6711 2.00000
172 0.6878 2.00000
173 0.7796 2.00000
174 0.8484 2.00000
175 0.9327 2.00000
176 0.9504 2.00000
177 1.0146 2.00000
178 1.1297 2.00000
179 1.2386 2.00000
180 1.3584 2.00000
181 1.4700 2.00000
182 1.5730 2.00000
183 1.6611 2.00000
184 1.8575 2.00000
185 1.9154 2.00000
186 2.3108 2.00000
187 2.6737 2.00000
188 2.9396 2.00000
189 3.5526 2.00000
190 4.3624 0.98581
191 5.1080 -0.00000
192 5.9936 -0.00000
193 6.1784 -0.00000
194 6.6188 -0.00000
195 7.0194 -0.00000
196 7.1249 -0.00000
197 7.1674 -0.00000
198 7.3582 -0.00000
199 7.4778 -0.00000
200 7.5702 -0.00000
201 7.8716 -0.00000
202 7.9851 -0.00000
203 8.0524 -0.00000
204 8.1128 -0.00000
205 8.2472 -0.00000
206 8.2689 -0.00000
207 8.3624 -0.00000
208 8.4166 -0.00000
209 8.5089 -0.00000
210 8.6396 -0.00000
211 8.7297 -0.00000
212 8.7791 -0.00000
213 8.8208 -0.00000
214 8.9022 -0.00000
215 8.9704 -0.00000
216 8.9931 -0.00000
217 9.0080 -0.00000
218 9.0774 -0.00000
219 9.1925 -0.00000
220 9.2790 -0.00000
221 9.3172 -0.00000
222 9.4000 -0.00000
223 9.4394 -0.00000
224 9.5093 -0.00000
225 9.5614 -0.00000
226 9.6368 -0.00000
227 9.6942 0.00000
228 9.7252 0.00000
229 9.8897 0.00000
230 9.9477 0.00000
231 9.9742 0.00000
232 10.0200 0.00000
233 10.0778 0.00000
234 10.0895 0.00000
235 10.1429 0.00000
236 10.2060 0.00000
237 10.2924 0.00000
238 10.3464 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
18.810 26.246 0.009 0.014 -0.001 0.017 0.027 -0.002
26.246 36.627 0.012 0.020 -0.001 0.024 0.038 -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 -4032.60489 -4118.38822 -3748.72344 302.61745 -308.57657 244.56761
Hartree 2743.95260 2555.76419 2812.10685 -17.31701 -212.40787 72.03534
E(xc) -1641.77897 -1641.35853 -1641.73959 0.18218 -0.48672 0.61340
Local -3976.78243 -3654.01010 -4282.64726 -260.78131 510.85637 -292.01690
n-local -105.05679 -102.56242 -99.99796 14.04551 -1.24213 -1.26497
augment 90.71739 89.08507 86.49326 -2.84656 -0.73053 -1.07791
Kinetic 6449.05957 6397.29485 6398.04355 -45.09713 11.12025 -31.24210
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.8841308 3.2025116 0.9130701 -9.1968652 -1.4671891 -8.3855354
in kB 7.4613385 4.8923799 1.3948695 -14.0497721 -2.2413803 -12.8103282
external PRESSURE = 4.5828627 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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0.433E+02 -.316E+02 0.143E+02 -.496E+02 0.344E+02 -.158E+02 0.628E+01 -.281E+01 0.153E+01 0.119E-02 -.127E-03 0.435E-03
-.258E+02 -.369E+02 0.131E+00 0.284E+02 0.430E+02 -.714E+00 -.266E+01 -.618E+01 0.577E+00 -.671E-03 -.892E-03 0.996E-04
0.155E+02 0.619E+02 0.341E+02 -.153E+02 -.677E+02 -.381E+02 -.181E+00 0.582E+01 0.395E+01 0.390E-03 -.708E-03 0.259E-03
-.611E+02 0.255E+02 0.281E+02 0.666E+02 -.276E+02 -.318E+02 -.546E+01 0.215E+01 0.370E+01 0.103E-02 -.650E-03 0.285E-03
0.160E+02 0.133E+02 -.487E+02 -.187E+02 -.151E+02 0.551E+02 0.271E+01 0.188E+01 -.637E+01 0.268E-03 0.958E-03 -.889E-03
-.127E+02 -.599E+02 0.363E+02 0.127E+02 0.646E+02 -.413E+02 0.865E-02 -.470E+01 0.505E+01 -.103E-02 0.126E-02 0.247E-04
0.411E+02 -.324E+02 0.983E+01 -.457E+02 0.377E+02 -.929E+01 0.467E+01 -.527E+01 -.554E+00 0.175E-03 0.339E-03 0.450E-04
-.876E+01 0.196E+02 0.395E+02 0.961E+01 -.212E+02 -.445E+02 -.867E+00 0.166E+01 0.499E+01 -.146E-02 -.887E-03 0.661E-03
0.588E+01 -.415E+02 -.212E+02 -.549E+01 0.448E+02 0.250E+02 -.356E+00 -.334E+01 -.389E+01 -.873E-04 0.680E-04 -.292E-03
0.207E+02 -.180E+02 0.263E+02 -.231E+02 0.207E+02 -.304E+02 0.241E+01 -.265E+01 0.413E+01 0.113E-02 0.187E-02 0.624E-03
0.315E+02 -.112E+02 0.166E+02 -.358E+02 0.140E+02 -.185E+02 0.429E+01 -.280E+01 0.190E+01 -.548E-03 -.189E-03 0.448E-03
0.553E+01 -.290E+02 0.553E+01 -.354E+01 0.345E+02 -.490E+01 -.196E+01 -.541E+01 -.658E+00 0.164E-03 -.568E-04 -.708E-03
-.148E+02 -.775E+01 -.357E+02 0.169E+02 0.869E+01 0.406E+02 -.206E+01 -.943E+00 -.496E+01 -.725E-03 -.847E-03 0.839E-04
-.358E+02 0.264E+02 -.115E+02 0.400E+02 -.289E+02 0.137E+02 -.418E+01 0.260E+01 -.216E+01 -.152E-03 0.493E-03 -.408E-03
-.292E+02 -.206E+02 -.110E+02 0.335E+02 0.236E+02 0.123E+02 -.430E+01 -.311E+01 -.134E+01 -.118E-02 -.444E-03 0.386E-03
-.372E+02 0.156E+02 0.842E+01 0.422E+02 -.172E+02 -.862E+01 -.495E+01 0.157E+01 0.208E+00 0.202E-04 -.789E-03 -.478E-03
0.268E+02 -.122E+02 -.395E+02 -.299E+02 0.132E+02 0.441E+02 0.319E+01 -.927E+00 -.453E+01 0.101E-02 0.196E-02 0.570E-03
0.117E+02 0.324E+02 -.184E+02 -.135E+02 -.368E+02 0.213E+02 0.182E+01 0.441E+01 -.282E+01 -.715E-03 -.113E-02 0.553E-03
0.459E+02 -.134E+02 0.365E+02 -.503E+02 0.139E+02 -.395E+02 0.427E+01 -.526E+00 0.290E+01 0.269E-03 -.161E-04 -.885E-03
0.157E+01 -.451E+02 0.166E+02 -.391E+01 0.498E+02 -.184E+02 0.233E+01 -.473E+01 0.180E+01 -.414E-03 -.753E-03 0.215E-03
0.176E+02 0.365E+02 0.289E+02 -.201E+02 -.398E+02 -.324E+02 0.247E+01 0.327E+01 0.344E+01 -.584E-03 0.761E-03 0.441E-03
0.189E+02 -.569E+02 -.493E+02 -.203E+02 0.622E+02 0.537E+02 0.137E+01 -.521E+01 -.442E+01 0.112E-03 0.368E-03 0.210E-03
-----------------------------------------------------------------------------------------------
0.575E+02 -.122E+03 -.320E+02 0.533E-13 -.995E-13 0.234E-12 -.575E+02 0.122E+03 0.320E+02 -.150E-01 -.231E-01 0.627E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10847 6.52336 8.52867 -0.030425 0.055960 -0.084360
7.96777 5.44576 8.32448 0.122560 0.055247 -0.016164
3.58965 4.52987 0.00326 -0.046914 -0.063016 0.009891
2.11760 8.25016 2.67417 -0.024279 0.017620 -0.047070
6.90976 8.38068 0.28951 0.081910 0.119696 0.090038
6.23973 5.47484 6.82138 -0.006839 0.007586 -0.135914
2.14132 1.24221 5.13052 0.058811 0.006704 -0.006364
5.33133 4.60526 2.66394 0.073752 -0.108838 0.047741
5.45107 1.08458 9.44389 0.054370 -0.034542 -0.052714
0.13652 4.87223 5.47565 0.061331 -0.014883 0.042018
4.40158 0.09935 6.91164 -0.019160 -0.007828 -0.023365
2.27542 2.43229 9.82284 -0.077714 0.062800 0.010694
10.04376 1.12374 8.95757 -0.031190 -0.010281 0.000738
8.59567 8.87888 4.20741 0.072474 0.140369 0.115297
6.02371 1.72074 2.13527 -0.073979 -0.092291 0.035910
9.97781 7.07885 0.69520 -0.000516 -0.121908 0.034147
8.79621 3.45207 7.43233 -0.026360 -0.088630 0.054821
6.15964 2.53973 7.02577 0.080291 0.058636 -0.062586
1.43803 2.12785 2.34116 0.020038 -0.083886 0.076358
5.87497 8.19901 5.46157 0.055418 0.055049 -0.048612
0.23638 9.49382 6.51497 0.008721 0.042887 -0.046913
5.04383 8.99823 2.62991 -0.011548 -0.030229 -0.002957
0.25175 6.93483 7.77954 -0.044541 -0.039397 0.059460
8.30915 5.92217 3.17369 0.053393 0.045604 0.036395
9.25249 1.29930 1.82418 0.018512 -0.081300 0.023985
6.08317 7.41106 9.41810 0.066697 0.025036 0.075573
4.85421 4.58941 1.06149 -0.097233 0.062648 -0.000005
2.05321 1.08003 3.49689 -0.081818 0.003323 0.144181
2.34120 1.55864 1.05144 -0.025664 0.044837 0.015583
3.69657 3.09312 9.24006 0.036442 0.071389 0.028945
5.55393 3.98856 6.57958 0.043827 0.044690 0.070640
6.08025 8.17058 1.69072 -0.051260 0.072944 0.026996
6.20058 6.59992 5.60178 0.032798 -0.003701 0.036185
4.21692 0.44527 8.51146 -0.017953 -0.073551 -0.004191
5.11574 1.61942 0.77381 -0.028348 0.000091 0.005835
8.17074 7.52535 3.42707 0.055606 -0.180029 -0.097921
6.13577 2.34987 8.63850 0.058294 -0.047274 0.023673
5.37237 1.30260 6.32736 0.030603 0.014815 0.044118
0.53316 6.62900 9.39092 -0.070360 0.002607 -0.040218
1.48076 1.47738 8.75884 0.025167 0.026658 0.039566
1.36554 4.48743 4.48310 -0.071878 -0.129060 -0.087850
8.77985 6.86617 7.66892 -0.035354 0.015613 -0.019607
1.05573 7.92374 1.43164 0.038493 0.001387 -0.048565
7.72643 2.47414 6.58886 -0.067665 0.005683 0.037758
9.29857 2.56765 8.73416 -0.099842 0.083758 -0.081598
6.83587 5.28925 2.83261 -0.152243 -0.041818 0.037500
4.92154 8.34021 4.13241 -0.045880 0.030295 -0.082202
5.02467 8.70984 6.81147 -0.039761 -0.082958 0.035457
9.82756 8.56089 5.26116 0.029774 0.001457 0.066922
3.53723 8.87477 1.98715 -0.012579 -0.010846 -0.024112
5.73794 0.29831 2.89109 -0.043897 -0.038049 0.017747
0.78691 5.82663 6.66393 -0.077035 0.001175 0.001241
9.98093 3.48571 6.28334 -0.028037 0.120856 0.011239
9.02655 5.34013 4.56668 0.003333 -0.045063 0.058449
2.75920 2.74744 5.40187 0.013521 0.104204 0.022517
9.72693 0.65471 0.35174 -0.041075 0.014493 0.041597
3.69740 6.03409 9.31986 -0.050055 -0.121727 0.025248
8.62092 8.13031 0.44449 -0.001741 -0.043345 -0.033215
3.15657 0.02580 5.76945 0.015958 -0.023472 -0.049099
1.20857 8.33967 7.37197 -0.010968 0.030377 0.012718
5.43746 2.95669 3.14158 -0.043424 0.087522 -0.000441
7.68617 2.02403 1.65824 0.029431 0.034696 -0.046257
0.69671 0.88058 5.91226 -0.030558 0.021746 -0.100177
3.69446 4.98786 4.92784 0.117068 -0.030331 -0.056351
6.77227 9.99025 9.57380 -0.015432 -0.019305 0.031149
9.30659 0.10237 3.21062 0.010315 -0.006531 -0.000142
1.75977 4.13151 0.17583 0.094090 0.025709 0.042297
9.27707 10.01816 7.86317 0.010702 0.002241 0.021888
3.99220 5.51899 3.59854 0.020583 0.084518 -0.110108
7.21910 9.40063 5.29216 0.037511 -0.082826 -0.057505
9.43102 5.61321 1.72776 0.093469 0.022720 -0.131348
2.59410 4.02609 4.94539 0.041683 0.063853 -0.014090
2.78766 6.43320 9.07148 -0.029875 -0.000746 0.006027
9.02216 9.07985 0.34768 -0.008357 -0.022017 -0.006455
3.18021 9.33525 5.20000 0.019455 0.000016 0.004773
2.00131 8.00514 6.81526 -0.001893 0.029746 -0.000837
5.05186 2.68833 4.04562 -0.022712 0.050319 0.074679
7.67878 2.72548 0.90387 0.015881 0.006450 0.023797
0.00369 1.62756 5.99637 0.015297 -0.020245 -0.012162
6.94575 9.65220 8.54225 -0.020174 0.002668 -0.010586
9.37069 0.83170 4.05007 0.041496 -0.032172 -0.060452
1.30497 4.65732 9.48778 -0.016448 0.082893 0.045885
8.41123 0.40769 7.48017 -0.009010 0.014720 0.000804
4.36381 6.53602 3.71603 0.027813 0.038447 -0.038492
7.62969 9.58823 6.28573 -0.013739 -0.005387 -0.027613
0.13509 5.08206 2.15205 0.018180 0.036242 -0.022505
7.63548 0.44896 9.83820 -0.016157 -0.028782 -0.006908
0.19982 9.92279 3.14750 -0.023183 -0.035650 0.012509
1.15071 4.30441 1.05564 0.066890 -0.004795 0.079416
8.92758 9.15111 8.43114 -0.013849 0.061145 0.027452
3.08588 5.62463 2.96260 -0.034531 -0.102429 -0.136614
6.75325 0.16423 4.93544 -0.014474 -0.035523 0.043758
8.92431 4.93220 1.02287 0.031165 -0.067490 0.037756
3.47220 5.76036 5.56280 -0.045193 0.000001 -0.034721
-----------------------------------------------------------------------------------
total drift: -0.001683 0.028438 0.006119
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.5900042275 eV
energy without entropy= -629.5343650646 energy(sigma->0) = -629.57145784
d Force = 0.2780541E-01[ 0.133E-01, 0.423E-01] d Energy = 0.2800518E-01-0.200E-03
d Force = 0.1150540E+01[ 0.124E+01, 0.106E+01] d Ewald = 0.1150444E+01 0.956E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.028005 1 .order -0.027805 -0.042271 -0.013340
(g-gl).g = 0.716E-01 g.g = 0.719E-01 gl.gl = 0.837E-01
g(Force) = 0.719E-01 g(Stress)= 0.000E+00 ortho = 0.538E-03
gamma = 0.85533
trial = 0.58390
opt step = 0.83802 (harmonic = 0.85313) maximal distance =0.02995430
next E = -629.592923 (d E = -0.03092)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.1401039E-02 (-0.2806660E+00)
number of electron 378.9999977 magnetization
augmentation part 18.6867031 magnetization
free energy = -0.629588609163E+03 energy without entropy= -0.629532968268E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 2) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) :-0.5090565E-02 (-0.5951384E-02)
number of electron 378.9999977 magnetization
augmentation part 18.6878088 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8466
0.8466
free energy = -0.629593699728E+03 energy without entropy= -0.629538059898E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 3) ---------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) : 0.4149209E-03 (-0.1154974E-03)
number of electron 378.9999977 magnetization
augmentation part 18.6871918 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4652
1.0044 1.9260
free energy = -0.629593284807E+03 energy without entropy= -0.629537644715E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 4) ---------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) : 0.1715204E-03 (-0.1145595E-03)
number of electron 378.9999977 magnetization
augmentation part 18.6864430 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2761
2.1110 0.9130 0.8043
free energy = -0.629593113287E+03 energy without entropy= -0.629537472452E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 5) ---------------------------------------
eigenvalue-minimisations : 4520
total energy-change (2. order) :-0.4689300E-05 (-0.2523290E-04)
number of electron 378.9999977 magnetization
augmentation part 18.6867096 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2554
2.3183 0.8397 0.9318 0.9318
free energy = -0.629593117976E+03 energy without entropy= -0.629537477711E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 6) ---------------------------------------
eigenvalue-minimisations : 4368
total energy-change (2. order) : 0.3298836E-05 (-0.9354598E-05)
number of electron 378.9999977 magnetization
augmentation part 18.6867096 magnetization
free energy = -0.629593114677E+03 energy without entropy= -0.629537474819E+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 -84.8381 3 -86.5995 4 -86.0896 5 -86.4819
6 -86.2871 7 -86.3465 8 -86.3025 9 -86.4722 10 -87.0026
11 -87.0230 12 -86.2813 13 -86.4832 14 -85.8524 15 -86.5432
16 -86.5262 17 -86.2031 18 -86.7139 19 -85.8672 20 -86.7178
21 -85.8601 22 -87.0400 23 -86.6997 24 -86.6417 25 -86.2072
26 -73.1244 27 -72.7647 28 -72.6490 29 -72.3541 30 -72.3228
31 -72.8551 32 -72.7137 33 -73.0544 34 -72.8941 35 -72.5363
36 -72.5403 37 -72.5402 38 -72.9728 39 -72.6432 40 -72.6661
41 -72.8619 42 -72.1757 43 -72.6746 44 -72.5418 45 -72.5380
46 -72.6184 47 -73.0220 48 -73.2088 49 -72.1750 50 -72.6825
51 -72.8825 52 -72.8061 53 -72.6910 54 -72.8681 55 -73.0405
56 -72.9016 57 -65.4214 58 -64.8455 59 -65.0522 60 -64.8210
61 -64.7283 62 -65.2141 63 -64.6104 64 -64.7723 65 -49.9617
66 -50.1790 67 -49.9807 68 -49.9722 69 -50.8004 70 -49.8642
71 -50.1520 72 -30.3997 73 -36.2442 74 -35.6378 75 -36.0754
76 -35.8552 77 -35.7043 78 -36.0075 79 -35.5931 80 -34.4546
81 -34.4276 82 -34.1723 83 -34.4483 84 -34.0472 85 -34.3899
86 -34.3257 87 -34.3375 88 -34.3502 89 -34.2339 90 -34.2492
91 -33.8138 92 -34.1528 93 -34.1568 94 -35.4987
E-fermi : 4.3666 XC(G=0): -9.0624 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2752 2.00000
2 -18.1328 2.00000
3 -17.9880 2.00000
4 -17.7044 2.00000
5 -17.6247 2.00000
6 -17.5842 2.00000
7 -17.4496 2.00000
8 -17.4329 2.00000
9 -17.3070 2.00000
10 -17.2263 2.00000
11 -17.1730 2.00000
12 -17.0461 2.00000
13 -17.0135 2.00000
14 -16.9372 2.00000
15 -16.8620 2.00000
16 -16.7889 2.00000
17 -16.7462 2.00000
18 -16.7272 2.00000
19 -16.6783 2.00000
20 -16.6266 2.00000
21 -16.5632 2.00000
22 -16.5506 2.00000
23 -16.4932 2.00000
24 -16.3997 2.00000
25 -16.3686 2.00000
26 -16.3140 2.00000
27 -16.2693 2.00000
28 -16.2302 2.00000
29 -16.2027 2.00000
30 -16.1254 2.00000
31 -15.8960 2.00000
32 -13.9202 2.00000
33 -13.5271 2.00000
34 -13.4723 2.00000
35 -13.2473 2.00000
36 -12.9900 2.00000
37 -12.9717 2.00000
38 -12.6887 2.00000
39 -12.6452 2.00000
40 -9.9847 2.00000
41 -9.9238 2.00000
42 -9.5731 2.00000
43 -9.4442 2.00000
44 -9.2247 2.00000
45 -9.1118 2.00000
46 -8.4925 2.00000
47 -7.6062 2.00000
48 -7.2952 2.00000
49 -7.0593 2.00000
50 -6.8670 2.00000
51 -6.7574 2.00000
52 -6.6752 2.00000
53 -6.6453 2.00000
54 -6.5020 2.00000
55 -6.3798 2.00000
56 -6.2723 2.00000
57 -6.1109 2.00000
58 -5.8220 2.00000
59 -5.7719 2.00000
60 -5.5954 2.00000
61 -5.4889 2.00000
62 -5.4264 2.00000
63 -5.1989 2.00000
64 -5.0144 2.00000
65 -4.9516 2.00000
66 -4.8607 2.00000
67 -4.8147 2.00000
68 -4.7289 2.00000
69 -4.6566 2.00000
70 -4.5250 2.00000
71 -4.4819 2.00000
72 -4.4034 2.00000
73 -4.3595 2.00000
74 -4.2416 2.00000
75 -4.1655 2.00000
76 -4.1106 2.00000
77 -4.0182 2.00000
78 -3.9434 2.00000
79 -3.8558 2.00000
80 -3.7655 2.00000
81 -3.7576 2.00000
82 -3.7020 2.00000
83 -3.6132 2.00000
84 -3.5978 2.00000
85 -3.5583 2.00000
86 -3.5078 2.00000
87 -3.4010 2.00000
88 -3.3631 2.00000
89 -3.3223 2.00000
90 -3.2814 2.00000
91 -3.1820 2.00000
92 -3.1171 2.00000
93 -3.0898 2.00000
94 -2.9630 2.00000
95 -2.9048 2.00000
96 -2.8755 2.00000
97 -2.7691 2.00000
98 -2.7561 2.00000
99 -2.6734 2.00000
100 -2.6227 2.00000
101 -2.6003 2.00000
102 -2.5510 2.00000
103 -2.4442 2.00000
104 -2.4190 2.00000
105 -2.3566 2.00000
106 -2.2638 2.00000
107 -2.2523 2.00000
108 -2.1821 2.00000
109 -2.1038 2.00000
110 -2.0727 2.00000
111 -2.0633 2.00000
112 -1.8877 2.00000
113 -1.8360 2.00000
114 -1.8144 2.00000
115 -1.7419 2.00000
116 -1.7327 2.00000
117 -1.6594 2.00000
118 -1.6163 2.00000
119 -1.6126 2.00000
120 -1.5023 2.00000
121 -1.4623 2.00000
122 -1.3894 2.00000
123 -1.3567 2.00000
124 -1.3227 2.00000
125 -1.2749 2.00000
126 -1.2661 2.00000
127 -1.2324 2.00000
128 -1.1651 2.00000
129 -1.0423 2.00000
130 -1.0208 2.00000
131 -0.9861 2.00000
132 -0.9703 2.00000
133 -0.9500 2.00000
134 -0.8945 2.00000
135 -0.8363 2.00000
136 -0.7885 2.00000
137 -0.7445 2.00000
138 -0.7293 2.00000
139 -0.6727 2.00000
140 -0.6320 2.00000
141 -0.5968 2.00000
142 -0.5429 2.00000
143 -0.4893 2.00000
144 -0.4761 2.00000
145 -0.4572 2.00000
146 -0.3930 2.00000
147 -0.3753 2.00000
148 -0.3502 2.00000
149 -0.3077 2.00000
150 -0.2912 2.00000
151 -0.2806 2.00000
152 -0.2226 2.00000
153 -0.1936 2.00000
154 -0.1290 2.00000
155 -0.0871 2.00000
156 -0.0025 2.00000
157 0.0051 2.00000
158 0.0410 2.00000
159 0.1166 2.00000
160 0.1758 2.00000
161 0.2038 2.00000
162 0.2209 2.00000
163 0.2746 2.00000
164 0.2904 2.00000
165 0.3726 2.00000
166 0.4115 2.00000
167 0.4948 2.00000
168 0.5226 2.00000
169 0.5658 2.00000
170 0.6014 2.00000
171 0.6721 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 -4031.56166 -4123.77053 -3744.94128 299.46888 -308.51998 242.52486
Hartree 2743.77773 2553.74414 2813.82880 -18.99831 -212.57637 70.49640
E(xc) -1641.75778 -1641.32642 -1641.71561 0.17738 -0.48674 0.60619
Local -3977.46270 -3647.01930 -4287.87827 -256.18336 511.07304 -288.45958
n-local -104.92018 -102.79726 -99.90071 14.01241 -1.21575 -1.22181
augment 90.69501 89.09656 86.46652 -2.83982 -0.73685 -1.07656
Kinetic 6448.80038 6397.50103 6397.70092 -44.81584 10.92066 -31.12258
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.9484547 2.8058787 0.9380393 -9.1786633 -1.5419822 -8.2530754
in kB 7.5596041 4.2864558 1.4330141 -14.0219656 -2.3556395 -12.6079731
external PRESSURE = 4.4263580 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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0.231E+02 -.452E+01 0.202E+02 -.190E+02 0.119E+01 -.182E+02 -.411E+01 0.335E+01 -.213E+01 0.120E-02 0.341E-03 0.131E-02
-.197E+02 -.440E+02 -.615E+02 0.368E+02 0.304E+02 0.698E+02 -.170E+02 0.136E+02 -.834E+01 -.161E-02 0.735E-03 -.306E-02
-.410E+01 0.263E+02 -.635E+01 0.793E+00 -.268E+02 0.920E+01 0.330E+01 0.473E+00 -.282E+01 -.485E-02 -.243E-02 0.169E-02
0.992E+01 -.271E+02 0.237E+02 -.148E+02 0.245E+02 -.269E+02 0.484E+01 0.264E+01 0.321E+01 -.311E-03 -.391E-02 -.189E-02
0.593E+02 -.613E+02 -.456E+02 -.592E+02 0.599E+02 0.467E+02 -.448E-01 0.131E+01 -.912E+00 0.101E-01 0.114E-01 0.587E-02
0.536E+01 0.260E+02 -.435E+01 -.284E+01 -.268E+02 0.331E+01 -.254E+01 0.769E+00 0.108E+01 -.567E-03 -.216E-03 -.552E-03
0.363E+02 -.408E+02 0.803E+02 -.340E+02 0.413E+02 -.847E+02 -.224E+01 -.442E+00 0.418E+01 -.309E-02 -.598E-03 -.330E-02
-.312E+02 -.331E+02 -.489E+01 0.322E+02 0.319E+02 0.292E+01 -.994E+00 0.110E+01 0.192E+01 -.650E-03 -.321E-02 -.122E-02
-.262E+02 0.564E+02 0.212E+02 0.252E+02 -.537E+02 -.207E+02 0.104E+01 -.266E+01 -.657E+00 0.196E-02 -.307E-02 -.109E-03
-.206E+02 -.307E+02 0.729E+01 0.226E+02 0.328E+02 -.722E+01 -.198E+01 -.213E+01 -.776E-01 0.428E-03 0.284E-02 -.627E-03
0.434E+02 -.317E+02 0.138E+02 -.497E+02 0.345E+02 -.153E+02 0.629E+01 -.282E+01 0.148E+01 0.781E-03 -.294E-03 0.981E-04
-.258E+02 -.368E+02 0.189E+00 0.284E+02 0.430E+02 -.775E+00 -.266E+01 -.617E+01 0.583E+00 -.255E-03 -.469E-03 0.993E-04
0.155E+02 0.619E+02 0.342E+02 -.153E+02 -.677E+02 -.382E+02 -.187E+00 0.583E+01 0.396E+01 0.332E-03 -.365E-03 0.134E-03
-.611E+02 0.255E+02 0.281E+02 0.666E+02 -.277E+02 -.319E+02 -.546E+01 0.215E+01 0.371E+01 0.716E-03 -.344E-03 0.203E-03
0.159E+02 0.131E+02 -.490E+02 -.187E+02 -.149E+02 0.556E+02 0.271E+01 0.187E+01 -.642E+01 0.131E-03 0.331E-03 -.881E-03
-.127E+02 -.599E+02 0.363E+02 0.127E+02 0.646E+02 -.413E+02 0.153E-01 -.471E+01 0.505E+01 -.780E-03 0.716E-03 0.120E-03
0.412E+02 -.324E+02 0.993E+01 -.459E+02 0.377E+02 -.939E+01 0.469E+01 -.527E+01 -.548E+00 0.180E-03 0.487E-04 0.124E-03
-.878E+01 0.196E+02 0.395E+02 0.962E+01 -.213E+02 -.445E+02 -.864E+00 0.166E+01 0.499E+01 -.109E-02 -.544E-03 0.397E-03
0.587E+01 -.415E+02 -.212E+02 -.547E+01 0.448E+02 0.250E+02 -.356E+00 -.333E+01 -.389E+01 -.961E-04 -.116E-04 0.961E-05
0.208E+02 -.178E+02 0.264E+02 -.232E+02 0.206E+02 -.305E+02 0.243E+01 -.265E+01 0.415E+01 0.112E-02 0.200E-02 0.494E-03
0.315E+02 -.112E+02 0.166E+02 -.358E+02 0.140E+02 -.185E+02 0.428E+01 -.280E+01 0.190E+01 -.362E-03 0.422E-05 0.114E-03
0.546E+01 -.290E+02 0.568E+01 -.350E+01 0.344E+02 -.507E+01 -.196E+01 -.540E+01 -.636E+00 -.124E-03 0.836E-04 -.583E-03
-.148E+02 -.770E+01 -.358E+02 0.169E+02 0.864E+01 0.407E+02 -.206E+01 -.935E+00 -.496E+01 -.368E-03 -.518E-03 -.625E-06
-.358E+02 0.262E+02 -.115E+02 0.400E+02 -.288E+02 0.137E+02 -.420E+01 0.259E+01 -.217E+01 -.180E-03 0.385E-03 -.381E-03
-.292E+02 -.205E+02 -.109E+02 0.335E+02 0.236E+02 0.122E+02 -.431E+01 -.311E+01 -.133E+01 -.789E-03 -.224E-03 0.338E-03
-.373E+02 0.156E+02 0.847E+01 0.422E+02 -.172E+02 -.867E+01 -.494E+01 0.157E+01 0.214E+00 0.178E-04 -.684E-03 -.320E-03
0.265E+02 -.122E+02 -.394E+02 -.295E+02 0.131E+02 0.439E+02 0.315E+01 -.932E+00 -.452E+01 0.110E-02 0.193E-02 0.861E-03
0.116E+02 0.324E+02 -.184E+02 -.135E+02 -.367E+02 0.212E+02 0.181E+01 0.439E+01 -.282E+01 -.449E-03 -.770E-03 0.346E-03
0.458E+02 -.134E+02 0.365E+02 -.501E+02 0.138E+02 -.395E+02 0.426E+01 -.519E+00 0.290E+01 -.430E-04 -.155E-03 -.664E-03
0.158E+01 -.451E+02 0.166E+02 -.393E+01 0.498E+02 -.184E+02 0.234E+01 -.474E+01 0.181E+01 -.370E-03 -.426E-03 0.921E-04
0.176E+02 0.366E+02 0.290E+02 -.200E+02 -.400E+02 -.324E+02 0.246E+01 0.329E+01 0.345E+01 -.608E-04 0.543E-03 0.504E-03
0.188E+02 -.569E+02 -.491E+02 -.202E+02 0.621E+02 0.534E+02 0.137E+01 -.519E+01 -.437E+01 -.159E-03 0.326E-03 0.233E-03
-----------------------------------------------------------------------------------------------
0.578E+02 -.122E+03 -.313E+02 -.234E-12 0.291E-12 0.995E-13 -.578E+02 0.122E+03 0.313E+02 -.494E-02 -.238E-01 0.468E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10835 6.52863 8.52346 -0.088271 0.026749 -0.080086
7.96863 5.44787 8.32593 0.119764 0.040528 -0.021828
3.59478 4.52826 0.00285 -0.081683 -0.022826 -0.050227
2.11615 8.25172 2.67300 -0.034876 0.014849 -0.073265
6.90925 8.37935 0.29081 0.078807 0.136893 0.083674
6.24170 5.47563 6.81981 -0.013751 0.001216 -0.138780
2.14068 1.24388 5.13179 0.083245 0.015538 -0.068745
5.32961 4.60710 2.66164 0.109353 -0.180477 0.135839
5.44933 1.08283 9.44461 0.084994 0.000703 -0.029279
0.13483 4.87074 5.47567 0.113374 -0.047127 0.011087
4.40150 0.09945 6.91239 -0.023550 -0.013567 -0.058075
2.27862 2.43174 9.82517 -0.190925 0.103320 -0.045437
10.04240 1.12490 8.95700 -0.037126 -0.029614 0.019696
8.59607 8.87626 4.20668 0.087409 0.226886 0.142049
6.02273 1.72173 2.13493 -0.080447 -0.127317 0.084294
9.97732 7.07691 0.69302 0.020222 -0.104638 0.038796
8.79518 3.45258 7.43191 -0.024458 -0.111235 0.099778
6.15853 2.53965 7.02784 0.143170 0.057637 -0.113330
1.43570 2.12792 2.34058 0.022188 -0.084020 0.087379
5.87438 8.19813 5.46122 0.078161 0.100042 -0.049372
0.23642 9.49507 6.51542 0.004352 0.029972 -0.053917
5.04317 8.99996 2.63158 -0.018631 -0.001213 0.024592
0.25118 6.93474 7.77653 -0.045141 -0.021934 0.089599
8.31033 5.91866 3.17081 0.034892 0.126168 0.093736
9.25073 1.29870 1.82446 0.062500 -0.112429 -0.005136
6.08212 7.40894 9.41982 0.092196 0.054355 0.109183
4.85830 4.58893 1.06030 -0.093151 0.067415 -0.033506
2.05260 1.08042 3.49583 -0.078096 0.021005 0.212298
2.34110 1.55890 1.05190 -0.024771 0.016254 0.044056
3.69922 3.08913 9.24066 0.042863 0.105689 0.035880
5.55319 3.98918 6.58198 0.049346 0.046959 0.070786
6.08029 8.17407 1.69314 -0.024623 0.042764 0.009103
6.20279 6.59997 5.59855 0.028123 -0.032760 0.053908
4.21682 0.44386 8.51188 -0.041104 -0.074497 0.002198
5.11383 1.61865 0.77509 -0.023406 -0.008066 -0.037864
8.17520 7.52418 3.42818 0.037559 -0.325271 -0.159364
6.13628 2.34858 8.63933 0.045981 -0.066471 0.061344
5.37495 1.30044 6.32878 0.016320 0.028068 0.049916
0.53253 6.62703 9.38848 -0.081052 0.003422 -0.054143
1.47816 1.48032 8.75865 0.093807 0.063869 0.080546
1.36514 4.48615 4.48302 -0.084081 -0.126582 -0.077058
8.77875 6.86748 7.66693 -0.019677 0.019134 -0.021949
1.05596 7.92317 1.42768 0.050504 -0.002404 -0.025756
7.72658 2.47392 6.58770 -0.114730 0.023438 0.058277
9.29549 2.56729 8.73609 -0.124189 0.130946 -0.117632
6.83488 5.29040 2.83354 -0.163242 -0.047679 0.022189
4.91806 8.34261 4.13488 -0.044461 0.019943 -0.107017
5.02461 8.70986 6.81187 -0.037286 -0.100094 0.038684
9.82731 8.56313 5.26137 0.052935 -0.017336 0.083087
3.53788 8.87411 1.98723 -0.035981 -0.011550 -0.027443
5.73549 0.30112 2.89435 -0.046594 -0.067772 0.004928
0.78516 5.82798 6.65968 -0.067973 0.022805 0.024847
9.98314 3.48516 6.28661 -0.033856 0.126965 -0.001192
9.02804 5.33450 4.56275 -0.038805 -0.030622 0.053893
2.75997 2.74883 5.40609 0.001245 0.105787 -0.004752
9.72652 0.65397 0.35074 -0.057057 0.021649 0.079913
3.69871 6.03182 9.31500 -0.013490 -0.132233 0.024276
8.62056 8.12882 0.44421 -0.007625 -0.041276 -0.036739
3.15611 0.02722 5.76984 0.029368 0.002434 -0.014290
1.20858 8.34095 7.37289 -0.029122 0.018560 0.013052
5.43551 2.95596 3.14112 -0.025180 0.215446 -0.076769
7.68555 2.02287 1.65971 0.002912 0.052100 -0.055727
0.69679 0.88113 5.91235 -0.043982 0.021549 -0.092430
3.69359 4.98835 4.92656 0.121737 0.050597 -0.005158
6.77083 9.98925 9.57529 -0.007100 -0.027702 0.033332
9.30697 0.10085 3.20987 0.000861 -0.005885 0.010383
1.76553 4.13685 0.17977 0.106071 -0.081041 0.101842
9.27624 10.01851 7.86252 -0.017110 -0.006919 0.044407
3.98883 5.51896 3.59743 0.043953 0.118225 -0.173620
7.21974 9.39974 5.29092 0.013977 -0.123742 -0.051398
9.43252 5.61112 1.72737 0.100435 0.044679 -0.151771
2.59365 4.02721 4.94610 0.028741 0.014123 -0.002795
2.78748 6.43265 9.07484 -0.027718 -0.004653 0.005128
9.02235 9.07838 0.34637 -0.012202 -0.027382 -0.003025
3.18041 9.33776 5.20051 0.020803 -0.030812 -0.017634
2.00048 8.00663 6.81553 0.015353 0.025842 -0.009822
5.05278 2.69184 4.04569 -0.045208 0.020567 0.133897
7.67718 2.72532 0.90654 0.025070 0.012540 0.013543
0.00216 1.62630 5.99545 0.009917 -0.009422 -0.011152
6.94343 9.64971 8.54431 -0.017144 0.005852 -0.022615
9.37125 0.82940 4.05054 0.044892 -0.040534 -0.072724
1.30978 4.66028 9.49277 -0.036841 0.108460 0.014237
8.41017 0.40903 7.47952 0.004276 -0.000409 0.005658
4.36196 6.53713 3.71143 0.005980 0.008242 -0.029390
7.63026 9.58557 6.28466 -0.011080 0.001078 -0.023502
0.13734 5.08292 2.15252 0.027218 0.031116 -0.012559
7.63468 0.44818 9.83775 -0.020644 -0.032838 -0.005373
0.19981 9.92001 3.14535 -0.024000 -0.029390 0.013402
1.15979 4.31217 1.06361 0.104387 -0.023423 0.025802
8.92654 9.15052 8.43139 -0.001195 0.095015 0.003941
3.08208 5.62344 2.96012 -0.013955 -0.104177 -0.114299
6.75316 0.16230 4.93457 -0.017072 -0.014320 0.039066
8.92931 4.92841 1.02316 0.017262 -0.086135 0.018182
3.47015 5.76378 5.56039 -0.032863 -0.057593 -0.067754
-----------------------------------------------------------------------------------
total drift: -0.001828 0.028808 0.022497
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.5931146773 eV
energy without entropy= -629.5374748193 energy(sigma->0) = -629.57456806
d Force = 0.3008110E-02[ 0.211E-03, 0.581E-02] d Energy = 0.3110450E-02-0.102E-03
d Force = 0.5569283E+00[ 0.574E+00, 0.540E+00] d Ewald = 0.5569225E+00 0.581E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.1580497E-02 (-0.1780702E+01)
number of electron 379.0000026 magnetization
augmentation part 18.6847638 magnetization
free energy = -0.629591537479E+03 energy without entropy= -0.629535887516E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 2) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) :-0.3205259E-01 (-0.3790835E-01)
number of electron 379.0000026 magnetization
augmentation part 18.6879583 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8697
0.8697
free energy = -0.629623590074E+03 energy without entropy= -0.629567941920E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 3) ---------------------------------------
eigenvalue-minimisations : 4616
total energy-change (2. order) : 0.3023117E-02 (-0.7204962E-03)
number of electron 379.0000026 magnetization
augmentation part 18.6858377 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4707
1.0116 1.9298
free energy = -0.629620566957E+03 energy without entropy= -0.629564917819E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 4) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.1181198E-02 (-0.7401522E-03)
number of electron 379.0000026 magnetization
augmentation part 18.6838026 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2675
2.0334 0.9629 0.8060
free energy = -0.629619385759E+03 energy without entropy= -0.629563733338E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 5) ---------------------------------------
eigenvalue-minimisations : 4432
total energy-change (2. order) :-0.6533752E-04 (-0.1816383E-03)
number of electron 379.0000026 magnetization
augmentation part 18.6844616 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2090
2.2110 0.8533 0.8859 0.8859
free energy = -0.629619451096E+03 energy without entropy= -0.629563798882E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 6) ---------------------------------------
eigenvalue-minimisations : 4440
total energy-change (2. order) : 0.2339928E-04 (-0.4734634E-04)
number of electron 379.0000026 magnetization
augmentation part 18.6847272 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2437
2.2642 1.0403 1.0403 0.9369 0.9369
free energy = -0.629619427697E+03 energy without entropy= -0.629563776095E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 7) ---------------------------------------
eigenvalue-minimisations : 3608
total energy-change (2. order) : 0.7222079E-05 (-0.4365243E-05)
number of electron 379.0000026 magnetization
augmentation part 18.6847272 magnetization
free energy = -0.629619420475E+03 energy without entropy= -0.629563768602E+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 -86.7618 2 -84.8185 3 -86.5536 4 -86.0859 5 -86.4675
6 -86.2843 7 -86.3627 8 -86.2640 9 -86.4695 10 -86.9780
11 -87.0330 12 -86.2940 13 -86.5129 14 -85.8906 15 -86.5509
16 -86.5324 17 -86.1948 18 -86.7231 19 -85.8683 20 -86.7502
21 -85.8648 22 -87.0316 23 -86.7008 24 -86.6291 25 -86.2108
26 -73.0725 27 -72.7330 28 -72.6661 29 -72.3587 30 -72.3141
31 -72.8657 32 -72.7143 33 -73.0621 34 -72.8932 35 -72.5261
36 -72.5293 37 -72.5250 38 -72.9802 39 -72.6537 40 -72.6804
41 -72.8534 42 -72.1741 43 -72.6658 44 -72.5626 45 -72.5554
46 -72.5919 47 -73.0362 48 -73.2273 49 -72.2055 50 -72.6733
51 -72.9006 52 -72.8134 53 -72.6844 54 -72.8471 55 -73.0365
56 -72.9101 57 -65.3781 58 -64.8454 59 -65.0698 60 -64.8149
61 -64.7313 62 -65.2118 63 -64.6222 64 -64.7782 65 -49.9580
66 -50.1991 67 -49.9710 68 -49.9897 69 -50.7962 70 -49.9034
71 -50.1549 72 -30.3973 73 -36.1873 74 -35.6322 75 -36.1006
76 -35.8435 77 -35.6805 78 -36.0270 79 -35.6279 80 -34.4517
81 -34.4648 82 -34.1455 83 -34.4506 84 -34.0448 85 -34.4232
86 -34.3440 87 -34.3421 88 -34.3763 89 -34.2153 90 -34.2615
91 -33.7955 92 -34.1856 93 -34.1742 94 -35.4850
E-fermi : 4.3780 XC(G=0): -9.0624 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2784 2.00000
2 -18.1337 2.00000
3 -17.9962 2.00000
4 -17.7079 2.00000
5 -17.6248 2.00000
6 -17.5859 2.00000
7 -17.4554 2.00000
8 -17.3853 2.00000
9 -17.3001 2.00000
10 -17.2335 2.00000
11 -17.1657 2.00000
12 -17.0454 2.00000
13 -17.0135 2.00000
14 -16.9333 2.00000
15 -16.8658 2.00000
16 -16.7887 2.00000
17 -16.7532 2.00000
18 -16.7332 2.00000
19 -16.6799 2.00000
20 -16.6302 2.00000
21 -16.5643 2.00000
22 -16.5483 2.00000
23 -16.4918 2.00000
24 -16.3959 2.00000
25 -16.3681 2.00000
26 -16.3147 2.00000
27 -16.2788 2.00000
28 -16.2303 2.00000
29 -16.1991 2.00000
30 -16.1366 2.00000
31 -15.9034 2.00000
32 -13.9056 2.00000
33 -13.5444 2.00000
34 -13.4160 2.00000
35 -13.2452 2.00000
36 -12.9853 2.00000
37 -12.9688 2.00000
38 -12.6897 2.00000
39 -12.6636 2.00000
40 -10.0095 2.00000
41 -9.9480 2.00000
42 -9.5851 2.00000
43 -9.4687 2.00000
44 -9.2417 2.00000
45 -9.1134 2.00000
46 -8.4739 2.00000
47 -7.5946 2.00000
48 -7.2941 2.00000
49 -7.0551 2.00000
50 -6.8523 2.00000
51 -6.7501 2.00000
52 -6.6684 2.00000
53 -6.6481 2.00000
54 -6.5010 2.00000
55 -6.3805 2.00000
56 -6.2699 2.00000
57 -6.1010 2.00000
58 -5.8247 2.00000
59 -5.7744 2.00000
60 -5.5930 2.00000
61 -5.4891 2.00000
62 -5.4247 2.00000
63 -5.2013 2.00000
64 -4.9957 2.00000
65 -4.9478 2.00000
66 -4.8593 2.00000
67 -4.8203 2.00000
68 -4.7207 2.00000
69 -4.6585 2.00000
70 -4.5281 2.00000
71 -4.4825 2.00000
72 -4.4051 2.00000
73 -4.3515 2.00000
74 -4.2235 2.00000
75 -4.1686 2.00000
76 -4.1132 2.00000
77 -4.0253 2.00000
78 -3.9461 2.00000
79 -3.8527 2.00000
80 -3.7630 2.00000
81 -3.7512 2.00000
82 -3.6934 2.00000
83 -3.6206 2.00000
84 -3.6045 2.00000
85 -3.5572 2.00000
86 -3.5083 2.00000
87 -3.4087 2.00000
88 -3.3608 2.00000
89 -3.3229 2.00000
90 -3.2747 2.00000
91 -3.1873 2.00000
92 -3.1131 2.00000
93 -3.0920 2.00000
94 -2.9612 2.00000
95 -2.9103 2.00000
96 -2.8750 2.00000
97 -2.7694 2.00000
98 -2.7588 2.00000
99 -2.6687 2.00000
100 -2.6273 2.00000
101 -2.6069 2.00000
102 -2.5530 2.00000
103 -2.4477 2.00000
104 -2.4213 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4036.91333 -4126.18762 -3737.74080 294.83831 -316.67866 238.19042
Hartree 2740.27628 2552.69040 2817.65510 -21.86606 -214.90370 67.86189
E(xc) -1641.72991 -1641.31922 -1641.69894 0.17453 -0.46136 0.59853
Local -3968.73770 -3643.54847 -4298.94329 -249.02124 521.26422 -281.80011
n-local -105.04466 -102.67863 -99.65781 13.94495 -1.87129 -1.24053
augment 90.67365 89.09002 86.42264 -2.83194 -0.68968 -1.06458
Kinetic 6448.44214 6397.82057 6397.38197 -44.42407 11.09259 -30.81700
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.3441358 3.2447256 0.7965296 -9.1855164 -2.2478841 -8.2713974
in kB 6.6364046 4.9568688 1.2168342 -14.0324349 -3.4340243 -12.6359630
external PRESSURE = 4.2700359 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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-.308E+02 0.486E+02 0.257E+02 0.456E+02 -.717E+02 -.298E+02 -.149E+02 0.232E+02 0.415E+01 0.374E-02 -.473E-02 0.216E-03
0.229E+02 0.520E+02 0.398E+02 -.357E+02 -.534E+02 -.339E+02 0.127E+02 0.143E+01 -.586E+01 0.466E-02 -.445E-02 -.527E-02
-.474E+02 -.108E+01 -.632E+02 0.651E+02 -.310E+01 0.800E+02 -.177E+02 0.417E+01 -.168E+02 -.570E-03 -.445E-02 0.473E-02
-.389E+02 0.401E+02 -.693E+02 0.425E+02 -.578E+02 0.726E+02 -.363E+01 0.178E+02 -.329E+01 -.141E-02 -.394E-02 0.526E-02
0.402E+02 -.670E+02 0.101E+02 -.357E+02 0.679E+02 -.363E+01 -.451E+01 -.961E+00 -.652E+01 -.672E-03 -.244E-02 -.386E-02
-.153E+02 0.468E+02 -.984E+01 0.121E+02 -.553E+02 0.113E+02 0.326E+01 0.849E+01 -.145E+01 -.468E-03 0.372E-02 0.112E-02
0.465E+02 0.590E+02 0.481E+01 -.496E+02 -.547E+02 0.463E-01 0.318E+01 -.430E+01 -.485E+01 -.819E-03 0.141E-02 -.126E-02
-.119E+03 -.490E+01 -.656E+02 0.122E+03 0.153E+02 0.830E+02 -.215E+01 -.104E+02 -.174E+02 -.188E-02 0.908E-02 -.370E-02
-.212E+02 -.133E+02 -.498E+02 0.235E+02 0.154E+02 0.459E+02 -.237E+01 -.207E+01 0.399E+01 -.201E-02 -.137E-02 -.296E-04
-.738E+02 -.817E+02 -.527E+02 0.741E+02 0.773E+02 0.615E+02 -.322E+00 0.436E+01 -.878E+01 0.248E-02 -.642E-02 0.377E-02
0.228E+02 -.470E+01 0.200E+02 -.186E+02 0.136E+01 -.181E+02 -.418E+01 0.333E+01 -.199E+01 -.271E-02 -.317E-02 -.440E-02
-.203E+02 -.442E+02 -.613E+02 0.377E+02 0.306E+02 0.697E+02 -.174E+02 0.137E+02 -.839E+01 -.499E-03 -.971E-03 -.195E-02
-.423E+01 0.264E+02 -.639E+01 0.915E+00 -.269E+02 0.926E+01 0.335E+01 0.486E+00 -.289E+01 -.252E-03 -.363E-03 0.733E-03
0.101E+02 -.269E+02 0.240E+02 -.149E+02 0.242E+02 -.273E+02 0.481E+01 0.257E+01 0.323E+01 0.959E-03 -.132E-02 0.225E-02
0.601E+02 -.605E+02 -.454E+02 -.600E+02 0.592E+02 0.464E+02 -.155E+00 0.120E+01 -.966E+00 0.635E-02 0.197E-02 0.852E-02
0.525E+01 0.259E+02 -.444E+01 -.275E+01 -.267E+02 0.337E+01 -.253E+01 0.867E+00 0.108E+01 -.236E-03 0.233E-03 -.404E-02
0.372E+02 -.411E+02 0.799E+02 -.349E+02 0.416E+02 -.843E+02 -.222E+01 -.476E+00 0.420E+01 -.316E-02 0.132E-02 -.475E-03
-.310E+02 -.330E+02 -.456E+01 0.320E+02 0.319E+02 0.261E+01 -.104E+01 0.113E+01 0.196E+01 0.215E-02 0.109E-02 -.153E-02
-.253E+02 0.563E+02 0.210E+02 0.243E+02 -.536E+02 -.205E+02 0.102E+01 -.269E+01 -.570E+00 0.494E-02 0.708E-03 0.765E-03
-.209E+02 -.315E+02 0.721E+01 0.229E+02 0.336E+02 -.718E+01 -.197E+01 -.212E+01 -.571E-01 -.134E-02 -.337E-02 -.116E-02
0.433E+02 -.320E+02 0.128E+02 -.495E+02 0.348E+02 -.142E+02 0.625E+01 -.284E+01 0.135E+01 -.588E-03 0.968E-03 -.122E-04
-.259E+02 -.368E+02 0.271E+00 0.285E+02 0.429E+02 -.856E+00 -.265E+01 -.615E+01 0.590E+00 0.242E-03 0.138E-02 0.358E-03
0.155E+02 0.619E+02 0.342E+02 -.153E+02 -.678E+02 -.382E+02 -.197E+00 0.586E+01 0.398E+01 -.237E-03 0.730E-03 -.123E-03
-.610E+02 0.256E+02 0.282E+02 0.665E+02 -.277E+02 -.319E+02 -.545E+01 0.215E+01 0.371E+01 -.139E-03 0.176E-02 -.107E-02
0.154E+02 0.129E+02 -.491E+02 -.180E+02 -.146E+02 0.555E+02 0.263E+01 0.181E+01 -.637E+01 -.176E-03 -.140E-02 0.684E-03
-.127E+02 -.601E+02 0.363E+02 0.127E+02 0.650E+02 -.414E+02 0.278E-01 -.477E+01 0.508E+01 0.618E-03 -.161E-02 0.768E-03
0.416E+02 -.325E+02 0.989E+01 -.464E+02 0.379E+02 -.934E+01 0.475E+01 -.528E+01 -.555E+00 -.975E-04 -.189E-02 -.827E-03
-.877E+01 0.197E+02 0.395E+02 0.960E+01 -.214E+02 -.445E+02 -.850E+00 0.167E+01 0.498E+01 0.263E-03 0.423E-03 -.914E-03
0.588E+01 -.415E+02 -.212E+02 -.545E+01 0.448E+02 0.251E+02 -.366E+00 -.334E+01 -.391E+01 -.133E-04 -.792E-03 0.717E-03
0.209E+02 -.175E+02 0.263E+02 -.234E+02 0.202E+02 -.303E+02 0.244E+01 -.262E+01 0.411E+01 0.535E-04 0.505E-03 0.259E-03
0.313E+02 -.111E+02 0.166E+02 -.356E+02 0.139E+02 -.185E+02 0.426E+01 -.279E+01 0.190E+01 0.131E-03 -.464E-03 -.137E-02
0.530E+01 -.290E+02 0.580E+01 -.334E+01 0.344E+02 -.521E+01 -.198E+01 -.539E+01 -.617E+00 -.393E-03 0.150E-02 0.396E-03
-.147E+02 -.773E+01 -.358E+02 0.168E+02 0.866E+01 0.407E+02 -.205E+01 -.933E+00 -.496E+01 0.550E-03 0.462E-03 -.636E-03
-.358E+02 0.260E+02 -.117E+02 0.400E+02 -.286E+02 0.139E+02 -.420E+01 0.257E+01 -.221E+01 0.336E-03 0.113E-03 0.827E-04
-.294E+02 -.205E+02 -.108E+02 0.337E+02 0.236E+02 0.121E+02 -.432E+01 -.311E+01 -.130E+01 0.393E-03 -.429E-03 0.278E-03
-.373E+02 0.158E+02 0.861E+01 0.422E+02 -.174E+02 -.883E+01 -.494E+01 0.159E+01 0.230E+00 -.251E-03 0.349E-03 0.660E-03
0.259E+02 -.123E+02 -.393E+02 -.288E+02 0.132E+02 0.437E+02 0.308E+01 -.960E+00 -.451E+01 0.558E-03 -.449E-04 0.128E-02
0.116E+02 0.323E+02 -.185E+02 -.134E+02 -.366E+02 0.213E+02 0.181E+01 0.440E+01 -.282E+01 0.212E-03 0.799E-03 -.786E-03
0.456E+02 -.131E+02 0.363E+02 -.498E+02 0.135E+02 -.392E+02 0.424E+01 -.469E+00 0.289E+01 -.731E-03 0.449E-03 0.387E-03
0.157E+01 -.451E+02 0.165E+02 -.392E+01 0.498E+02 -.182E+02 0.235E+01 -.473E+01 0.178E+01 0.324E-03 -.178E-04 -.660E-04
0.176E+02 0.369E+02 0.287E+02 -.200E+02 -.403E+02 -.322E+02 0.245E+01 0.335E+01 0.344E+01 0.828E-03 0.149E-04 0.684E-03
0.191E+02 -.570E+02 -.487E+02 -.205E+02 0.621E+02 0.529E+02 0.141E+01 -.519E+01 -.432E+01 -.419E-03 0.973E-03 -.331E-03
-----------------------------------------------------------------------------------------------
0.596E+02 -.123E+03 -.293E+02 0.355E-13 0.206E-12 -.533E-12 -.596E+02 0.123E+03 0.293E+02 -.801E-02 -.203E-01 0.974E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10550 6.54110 8.50955 -0.058977 0.064107 0.081206
7.97400 5.45375 8.32853 0.015280 -0.020146 -0.051936
3.60379 4.52401 0.00048 -0.022006 0.059571 -0.073868
2.11189 8.25563 2.66828 -0.022503 0.004033 -0.089803
6.91040 8.38037 0.29611 -0.011470 0.034150 0.034142
6.24567 5.47742 6.81229 0.039609 -0.004533 0.020028
2.14168 1.24805 5.13263 0.085235 0.086320 0.010444
5.32897 4.60593 2.66045 0.009503 -0.030052 0.067000
5.44794 1.07898 9.44537 0.043929 0.051093 0.028971
0.13435 4.86604 5.47604 0.080044 -0.016743 -0.092771
4.40062 0.09928 6.91237 0.015711 -0.029487 -0.010944
2.28020 2.43353 9.82901 -0.165798 0.195880 -0.030130
10.03829 1.12663 8.95631 -0.026904 0.051345 0.062895
8.59950 8.87705 4.20918 0.039182 -0.103503 -0.093459
6.01822 1.72024 2.13661 -0.051842 -0.025546 0.046662
9.97681 7.06954 0.68931 0.046609 0.028978 -0.008848
8.79218 3.45048 7.43387 -0.024093 0.062396 -0.015669
6.16024 2.54115 7.02914 0.019437 0.011196 0.015389
1.43116 2.12565 2.34184 0.013784 -0.048859 0.071320
5.87535 8.19909 5.45900 -0.036691 -0.016778 -0.036113
0.23662 9.49870 6.51486 0.034772 0.010051 0.052694
5.04117 9.00376 2.63601 -0.095986 -0.002742 -0.035003
0.24859 6.93390 7.77246 -0.023946 0.062778 0.032843
8.31396 5.91453 3.16714 -0.060955 -0.099776 0.049221
9.24866 1.29408 1.82491 0.044274 -0.048138 -0.021349
6.08245 7.40582 9.42682 0.005609 -0.006823 0.045679
4.86468 4.58982 1.05671 -0.055581 0.050024 0.005639
2.04895 1.08190 3.49967 -0.051997 0.031492 0.161818
2.34015 1.55996 1.05419 -0.035462 -0.018403 0.065785
3.70636 3.08332 9.24303 -0.058896 0.074329 0.034269
5.55297 3.99191 6.58938 0.021497 -0.015124 0.037773
6.07966 8.18306 1.69879 0.049643 0.001279 -0.008678
6.20851 6.59916 5.59295 0.001840 0.086419 -0.020661
4.21541 0.43856 8.51288 -0.036277 -0.056137 -0.003219
5.10890 1.61671 0.77682 0.016265 -0.047085 -0.056965
8.18622 7.51211 3.42601 0.089364 0.176639 0.031002
6.13873 2.34378 8.64296 0.054497 -0.037600 -0.040366
5.38117 1.29646 6.33338 -0.013780 0.039945 0.028336
0.52878 6.62274 9.38150 -0.069664 -0.013203 0.003748
1.47512 1.48872 8.76056 0.018495 0.052580 0.074413
1.36178 4.47964 4.48059 0.012293 -0.116005 -0.058031
8.77573 6.87095 7.66187 0.027238 0.054655 -0.041461
1.05795 7.92185 1.41814 0.023996 -0.037751 -0.033493
7.72359 2.47411 6.58683 0.009578 0.024695 0.015150
9.28503 2.57029 8.73696 -0.010452 -0.055386 0.005618
6.82793 5.29155 2.83623 0.090606 0.035592 0.039037
4.90904 8.34852 4.13727 0.027063 -0.028435 0.022065
5.02338 8.70700 6.81391 0.004628 -0.081743 -0.038116
9.82831 8.56762 5.26426 0.041066 -0.071683 0.036592
3.53827 8.87229 1.98660 -0.061059 0.002961 -0.025217
5.72869 0.30541 2.90174 -0.032312 -0.064978 0.029831
0.77931 5.83164 6.65095 -0.015844 0.075566 0.074189
9.98709 3.48762 6.29383 -0.093906 0.006552 0.058742
9.03022 5.32111 4.55558 -0.070639 -0.026369 0.061728
2.76170 2.75498 5.41532 -0.018695 -0.019194 -0.036642
9.72393 0.65296 0.35085 -0.045013 0.020308 0.021122
3.70122 6.02292 9.30489 -0.018825 -0.024782 -0.064487
8.61954 8.12431 0.44252 0.057340 -0.012642 -0.022075
3.15594 0.03046 5.77029 0.030227 0.039461 0.011655
1.20778 8.34433 7.37530 -0.042807 -0.018904 -0.010462
5.43045 2.96059 3.13787 -0.068628 0.009406 0.090571
7.68426 2.02181 1.66135 -0.043486 -0.051655 0.053265
0.69568 0.88298 5.90988 0.014252 -0.020158 -0.078619
3.69520 4.99089 4.92355 0.054477 0.126318 -0.023438
6.76740 9.98621 9.57959 0.034006 -0.018011 -0.019135
9.30784 0.09730 3.20851 -0.028508 -0.051446 -0.002409
1.78144 4.14635 0.19151 -0.044904 -0.135920 0.063074
9.27391 10.01910 7.86236 -0.035104 0.049742 0.004643
3.98261 5.52233 3.58990 0.051198 0.032571 -0.196052
7.22157 9.39416 5.28665 -0.035559 -0.031536 0.011632
9.43880 5.60778 1.72208 0.022209 -0.002017 -0.043906
2.59347 4.03010 4.94760 0.019855 0.017023 -0.028906
2.78626 6.43130 9.08246 0.058685 -0.048308 0.019502
9.02241 9.07429 0.34338 -0.013714 -0.063604 0.006057
3.18147 9.34243 5.20112 0.017213 -0.072250 -0.053095
1.99907 8.01071 6.81584 0.010698 0.026112 0.003519
5.05350 2.70023 4.04974 0.011921 0.045200 0.005166
7.67437 2.72532 0.91286 0.032152 0.080765 -0.063745
-0.00095 1.62324 5.99307 -0.035960 0.067981 -0.006153
6.93779 9.64433 8.54821 -0.016781 0.011433 -0.006689
9.37380 0.82311 4.04946 0.059032 -0.003676 -0.047643
1.31940 4.67002 9.50428 -0.002059 0.068647 0.091464
8.40794 0.41198 7.47825 0.027380 -0.029956 0.022609
4.35802 6.53984 3.70035 -0.021441 0.016407 -0.027269
7.63120 9.57969 6.28158 -0.015855 -0.003857 -0.032610
0.14312 5.08573 2.15319 0.050590 0.019335 0.004044
7.63229 0.44547 9.83660 -0.016366 -0.020094 0.000359
0.19908 9.91295 3.14096 -0.009808 -0.026195 0.015433
1.18301 4.32873 1.08209 0.157282 -0.062682 -0.049039
8.92417 9.15196 8.43206 -0.002424 0.088605 -0.000127
3.07323 5.61779 2.95127 0.045710 -0.092596 -0.055993
6.75248 0.15760 4.93379 0.003949 -0.021964 0.037487
8.94092 4.91748 1.02434 -0.001124 -0.110258 -0.027853
3.46465 5.76969 5.55307 -0.015123 -0.089209 -0.083384
-----------------------------------------------------------------------------------
total drift: 0.011010 0.024169 0.015864
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.6194204751 eV
energy without entropy= -629.5637686021 energy(sigma->0) = -629.60086985
d Force = 0.2589459E-01[ 0.100E-01, 0.418E-01] d Energy = 0.2630580E-01-0.411E-03
d Force = 0.5680246E+00[ 0.654E+00, 0.482E+00] d Ewald = 0.5682402E+00-0.216E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.026306 1 .order -0.025895 -0.041775 -0.010014
(g-gl).g = 0.674E-01 g.g = 0.685E-01 gl.gl = 0.719E-01
g(Force) = 0.685E-01 g(Stress)= 0.000E+00 ortho = 0.829E-03
gamma = 0.93699
trial = 0.60280
opt step = 0.77559 (harmonic = 0.79286) maximal distance =0.02988176
next E = -629.620865 (d E = -0.02775)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.6713924E-03 (-0.1464909E+00)
number of electron 379.0000046 magnetization
augmentation part 18.6843178 magnetization
free energy = -0.629618756305E+03 energy without entropy= -0.629563101309E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 2) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) :-0.2637446E-02 (-0.3124511E-02)
number of electron 379.0000046 magnetization
augmentation part 18.6845337 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8741
0.8741
free energy = -0.629621393751E+03 energy without entropy= -0.629565739278E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 3) ---------------------------------------
eigenvalue-minimisations : 4616
total energy-change (2. order) : 0.2518830E-03 (-0.5980325E-04)
number of electron 379.0000046 magnetization
augmentation part 18.6843067 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4695
1.0115 1.9275
free energy = -0.629621141868E+03 energy without entropy= -0.629565487075E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 4) ---------------------------------------
eigenvalue-minimisations : 4496
total energy-change (2. order) : 0.9947913E-04 (-0.6098022E-04)
number of electron 379.0000046 magnetization
augmentation part 18.6840533 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2646
2.0335 0.9619 0.7985
free energy = -0.629621042389E+03 energy without entropy= -0.629565386639E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 5) ---------------------------------------
eigenvalue-minimisations : 4400
total energy-change (2. order) :-0.5403326E-05 (-0.1529127E-04)
number of electron 379.0000046 magnetization
augmentation part 18.6841612 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1967
2.2009 0.8536 0.8662 0.8662
free energy = -0.629621047792E+03 energy without entropy= -0.629565392062E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 6) ---------------------------------------
eigenvalue-minimisations : 3736
total energy-change (2. order) : 0.2325807E-05 (-0.3844272E-05)
number of electron 379.0000046 magnetization
augmentation part 18.6841612 magnetization
free energy = -0.629621045466E+03 energy without entropy= -0.629565389886E+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 -86.7558 2 -84.8125 3 -86.5389 4 -86.0854 5 -86.4631
6 -86.2829 7 -86.3686 8 -86.2519 9 -86.4688 10 -86.9705
11 -87.0368 12 -86.2976 13 -86.5220 14 -85.9027 15 -86.5532
16 -86.5339 17 -86.1921 18 -86.7259 19 -85.8693 20 -86.7603
21 -85.8673 22 -87.0296 23 -86.7010 24 -86.6251 25 -86.2127
26 -73.0561 27 -72.7227 28 -72.6715 29 -72.3602 30 -72.3114
31 -72.8680 32 -72.7141 33 -73.0642 34 -72.8934 35 -72.5229
36 -72.5263 37 -72.5205 38 -72.9829 39 -72.6560 40 -72.6846
41 -72.8507 42 -72.1738 43 -72.6630 44 -72.5687 45 -72.5606
46 -72.5834 47 -73.0405 48 -73.2331 49 -72.2154 50 -72.6709
51 -72.9061 52 -72.8149 53 -72.6825 54 -72.8407 55 -73.0356
56 -72.9132 57 -65.3648 58 -64.8453 59 -65.0758 60 -64.8137
61 -64.7318 62 -65.2117 63 -64.6265 64 -64.7796 65 -49.9570
66 -50.2057 67 -49.9677 68 -49.9955 69 -50.7946 70 -49.9154
71 -50.1547 72 -30.3966 73 -36.1681 74 -35.6304 75 -36.1093
76 -35.8409 77 -35.6732 78 -36.0334 79 -35.6395 80 -34.4508
81 -34.4772 82 -34.1367 83 -34.4525 84 -34.0435 85 -34.4347
86 -34.3483 87 -34.3435 88 -34.3854 89 -34.2093 90 -34.2663
91 -33.7893 92 -34.1970 93 -34.1783 94 -35.4803
E-fermi : 4.3807 XC(G=0): -9.0624 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2796 2.00000
2 -18.1339 2.00000
3 -17.9989 2.00000
4 -17.7094 2.00000
5 -17.6250 2.00000
6 -17.5869 2.00000
7 -17.4571 2.00000
8 -17.3707 2.00000
9 -17.2978 2.00000
10 -17.2352 2.00000
11 -17.1633 2.00000
12 -17.0454 2.00000
13 -17.0137 2.00000
14 -16.9316 2.00000
15 -16.8670 2.00000
16 -16.7887 2.00000
17 -16.7558 2.00000
18 -16.7351 2.00000
19 -16.6801 2.00000
20 -16.6320 2.00000
21 -16.5645 2.00000
22 -16.5478 2.00000
23 -16.4911 2.00000
24 -16.3946 2.00000
25 -16.3682 2.00000
26 -16.3149 2.00000
27 -16.2811 2.00000
28 -16.2292 2.00000
29 -16.1971 2.00000
30 -16.1396 2.00000
31 -15.9051 2.00000
32 -13.9009 2.00000
33 -13.5506 2.00000
34 -13.3981 2.00000
35 -13.2448 2.00000
36 -12.9845 2.00000
37 -12.9680 2.00000
38 -12.6899 2.00000
39 -12.6697 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 -4038.48921 -4126.89539 -3735.65178 293.51510 -319.01913 236.93514
Hartree 2739.29175 2552.34360 2818.77938 -22.67835 -215.56227 67.10661
E(xc) -1641.72062 -1641.31624 -1641.69284 0.17380 -0.45407 0.59639
Local -3966.21854 -3642.48907 -4302.16338 -246.97925 524.17763 -279.88065
n-local -105.07105 -102.64168 -99.58641 13.93220 -2.05839 -1.24299
augment 90.66594 89.08670 86.40882 -2.82944 -0.67636 -1.06124
Kinetic 6448.33906 6397.91046 6397.28266 -44.30867 11.13983 -30.72870
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.1749864 3.3760376 0.7541219 -9.1746061 -2.4527653 -8.2754400
in kB 6.3780001 5.1574702 1.1520492 -14.0157675 -3.7470152 -12.6421387
external PRESSURE = 4.2291732 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
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length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.465E+02 0.588E+02 0.472E+01 -.497E+02 -.545E+02 0.147E+00 0.320E+01 -.430E+01 -.485E+01 -.616E-03 0.105E-02 -.828E-03
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0.102E+02 -.268E+02 0.241E+02 -.150E+02 0.242E+02 -.274E+02 0.480E+01 0.255E+01 0.324E+01 0.993E-03 -.680E-03 0.918E-03
0.603E+02 -.603E+02 -.453E+02 -.602E+02 0.590E+02 0.463E+02 -.191E+00 0.117E+01 -.986E+00 0.593E-02 0.285E-02 0.569E-02
0.521E+01 0.258E+02 -.447E+01 -.272E+01 -.267E+02 0.339E+01 -.253E+01 0.896E+00 0.108E+01 -.366E-03 -.226E-03 -.225E-02
0.374E+02 -.412E+02 0.798E+02 -.352E+02 0.417E+02 -.842E+02 -.221E+01 -.487E+00 0.421E+01 -.157E-02 0.486E-03 -.133E-02
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0.433E+02 -.321E+02 0.126E+02 -.495E+02 0.349E+02 -.138E+02 0.624E+01 -.284E+01 0.131E+01 -.532E-03 0.293E-03 -.846E-04
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0.155E+02 0.619E+02 0.342E+02 -.153E+02 -.678E+02 -.382E+02 -.200E+00 0.586E+01 0.399E+01 -.136E-03 0.372E-03 -.142E-03
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0.152E+02 0.128E+02 -.492E+02 -.178E+02 -.145E+02 0.555E+02 0.261E+01 0.180E+01 -.636E+01 -.216E-03 -.554E-03 0.184E-03
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0.418E+02 -.326E+02 0.988E+01 -.466E+02 0.380E+02 -.933E+01 0.477E+01 -.529E+01 -.557E+00 0.823E-04 -.986E-03 -.493E-03
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0.588E+01 -.415E+02 -.212E+02 -.545E+01 0.448E+02 0.251E+02 -.369E+00 -.334E+01 -.392E+01 0.121E-03 -.414E-03 0.332E-03
0.209E+02 -.174E+02 0.262E+02 -.234E+02 0.200E+02 -.302E+02 0.244E+01 -.262E+01 0.410E+01 0.266E-03 0.642E-03 0.153E-03
0.313E+02 -.111E+02 0.166E+02 -.355E+02 0.138E+02 -.185E+02 0.425E+01 -.279E+01 0.189E+01 0.269E-04 -.221E-03 -.694E-03
0.526E+01 -.290E+02 0.583E+01 -.330E+01 0.344E+02 -.525E+01 -.199E+01 -.539E+01 -.612E+00 -.219E-03 0.762E-03 0.208E-04
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-.294E+02 -.205E+02 -.107E+02 0.337E+02 0.236E+02 0.120E+02 -.432E+01 -.311E+01 -.130E+01 0.602E-04 -.223E-03 0.176E-03
-.373E+02 0.159E+02 0.865E+01 0.422E+02 -.175E+02 -.887E+01 -.494E+01 0.159E+01 0.234E+00 -.141E-03 0.255E-03 0.341E-03
0.258E+02 -.123E+02 -.392E+02 -.287E+02 0.132E+02 0.437E+02 0.305E+01 -.967E+00 -.451E+01 0.584E-03 0.287E-03 0.864E-03
0.116E+02 0.323E+02 -.185E+02 -.134E+02 -.366E+02 0.213E+02 0.181E+01 0.440E+01 -.283E+01 0.832E-04 0.282E-03 -.390E-03
0.456E+02 -.131E+02 0.362E+02 -.498E+02 0.134E+02 -.391E+02 0.423E+01 -.454E+00 0.289E+01 -.349E-03 0.160E-03 -.238E-04
0.157E+01 -.451E+02 0.164E+02 -.392E+01 0.498E+02 -.182E+02 0.235E+01 -.473E+01 0.178E+01 0.128E-03 -.461E-05 -.282E-04
0.175E+02 0.370E+02 0.287E+02 -.200E+02 -.404E+02 -.321E+02 0.245E+01 0.337E+01 0.344E+01 0.612E-03 0.177E-03 0.332E-03
0.191E+02 -.570E+02 -.485E+02 -.206E+02 0.621E+02 0.528E+02 0.142E+01 -.518E+01 -.430E+01 -.225E-03 0.600E-03 -.339E-04
-----------------------------------------------------------------------------------------------
0.602E+02 -.123E+03 -.288E+02 0.249E-12 -.568E-13 -.242E-12 -.601E+02 0.123E+03 0.288E+02 -.103E-01 -.139E-01 0.871E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10469 6.54468 8.50557 -0.050900 0.073255 0.130007
7.97555 5.45544 8.32928 -0.016518 -0.030843 -0.057098
3.60637 4.52280 -0.00020 0.001310 0.078515 -0.085102
2.11067 8.25675 2.66692 -0.018583 0.003164 -0.094460
6.91073 8.38067 0.29764 -0.037050 0.002551 0.022199
6.24681 5.47794 6.81013 0.055865 -0.009033 0.068288
2.14197 1.24925 5.13287 0.083482 0.105344 0.032990
5.32878 4.60560 2.66012 -0.018771 0.014990 0.045647
5.44754 1.07787 9.44559 0.030759 0.065593 0.046389
0.13422 4.86469 5.47615 0.067321 -0.009396 -0.122506
4.40037 0.09923 6.91236 0.026979 -0.032659 0.003967
2.28065 2.43405 9.83012 -0.158240 0.224960 -0.027383
10.03711 1.12713 8.95612 -0.022325 0.076890 0.074985
8.60049 8.87727 4.20990 0.023813 -0.198626 -0.161270
6.01693 1.71981 2.13709 -0.044817 0.003867 0.035590
9.97667 7.06743 0.68824 0.047931 0.065245 -0.026401
8.79132 3.44987 7.43443 -0.022381 0.114442 -0.050454
6.16073 2.54158 7.02951 -0.017240 0.003955 0.053380
1.42985 2.12500 2.34221 0.011423 -0.038198 0.068316
5.87563 8.19936 5.45837 -0.071499 -0.053261 -0.031968
0.23668 9.49974 6.51470 0.043844 0.002496 0.084371
5.04059 9.00485 2.63728 -0.117201 -0.004855 -0.053957
0.24785 6.93366 7.77129 -0.020144 0.084887 0.019185
8.31500 5.91335 3.16609 -0.090099 -0.164741 0.039184
9.24806 1.29276 1.82505 0.040100 -0.026688 -0.027890
6.08255 7.40492 9.42882 -0.019051 -0.022022 0.026088
4.86651 4.59008 1.05568 -0.044929 0.044133 0.017393
2.04791 1.08233 3.50077 -0.044966 0.034424 0.147805
2.33988 1.56026 1.05485 -0.039027 -0.028710 0.072731
3.70841 3.08165 9.24370 -0.087696 0.065024 0.033493
5.55290 3.99270 6.59150 0.014332 -0.032561 0.027508
6.07948 8.18564 1.70041 0.070420 -0.009277 -0.013412
6.21015 6.59892 5.59135 -0.005491 0.121692 -0.042426
4.21500 0.43704 8.51317 -0.035409 -0.051359 -0.005569
5.10749 1.61616 0.77731 0.027672 -0.058557 -0.062186
8.18937 7.50864 3.42539 0.101892 0.319478 0.084542
6.13943 2.34240 8.64400 0.056920 -0.029750 -0.069677
5.38296 1.29532 6.33470 -0.022314 0.041863 0.021960
0.52771 6.62152 9.37950 -0.065739 -0.017734 0.019613
1.47424 1.49113 8.76111 -0.002866 0.048435 0.073398
1.36082 4.47777 4.47990 0.040412 -0.113226 -0.052853
8.77486 6.87195 7.66042 0.041085 0.065622 -0.046681
1.05852 7.92147 1.41540 0.016621 -0.046922 -0.032663
7.72274 2.47417 6.58658 0.046122 0.023335 0.002709
9.28204 2.57116 8.73720 0.021486 -0.108935 0.040962
6.82594 5.29189 2.83700 0.162449 0.058608 0.043934
4.90646 8.35022 4.13795 0.047902 -0.042043 0.058327
5.02303 8.70618 6.81449 0.016355 -0.075705 -0.060005
9.82860 8.56890 5.26509 0.037341 -0.087290 0.022680
3.53839 8.87177 1.98642 -0.067991 0.007104 -0.023559
5.72675 0.30663 2.90385 -0.027237 -0.065656 0.037047
0.77763 5.83270 6.64844 -0.001073 0.090422 0.087721
9.98822 3.48833 6.29589 -0.110884 -0.028843 0.074924
9.03084 5.31727 4.55352 -0.078797 -0.025101 0.064174
2.76219 2.75675 5.41797 -0.024552 -0.056986 -0.047110
9.72319 0.65267 0.35088 -0.041644 0.019775 0.005022
3.70194 6.02037 9.30199 -0.021686 0.009275 -0.087779
8.61925 8.12301 0.44204 0.076037 -0.004263 -0.017447
3.15589 0.03139 5.77042 0.030525 0.049978 0.018959
1.20755 8.34530 7.37600 -0.046756 -0.028630 -0.018089
5.42900 2.96192 3.13694 -0.079747 -0.050659 0.138949
7.68389 2.02150 1.66182 -0.055626 -0.082116 0.084424
0.69536 0.88351 5.90917 0.031074 -0.032340 -0.074757
3.69566 4.99162 4.92269 0.035216 0.147740 -0.028579
6.76642 9.98534 9.58082 0.046406 -0.014633 -0.032726
9.30810 0.09628 3.20812 -0.036254 -0.066160 -0.006601
1.78600 4.14908 0.19487 -0.089051 -0.151800 0.049540
9.27324 10.01927 7.86231 -0.039813 0.065896 -0.007250
3.98083 5.52329 3.58774 0.052037 0.006349 -0.203769
7.22209 9.39256 5.28542 -0.047834 -0.003691 0.030171
9.44060 5.60682 1.72057 -0.000675 -0.014156 -0.012867
2.59342 4.03093 4.94803 0.019253 0.018335 -0.037364
2.78591 6.43091 9.08464 0.085485 -0.061870 0.023524
9.02242 9.07312 0.34252 -0.013928 -0.073901 0.008569
3.18177 9.34377 5.20129 0.016414 -0.084278 -0.063363
1.99867 8.01187 6.81593 0.009728 0.026021 0.007327
5.05370 2.70264 4.05090 0.028058 0.052159 -0.031564
7.67356 2.72532 0.91468 0.034297 0.100454 -0.085816
-0.00185 1.62236 5.99239 -0.048864 0.090251 -0.004760
6.93617 9.64279 8.54933 -0.016527 0.012782 -0.002160
9.37454 0.82131 4.04915 0.063276 0.006962 -0.040517
1.32216 4.67281 9.50758 0.008103 0.057676 0.113151
8.40731 0.41283 7.47789 0.034118 -0.038428 0.027483
4.35689 6.54062 3.69717 -0.028959 0.018623 -0.026777
7.63147 9.57801 6.28070 -0.017053 -0.005352 -0.035088
0.14478 5.08654 2.15338 0.057028 0.016360 0.008403
7.63160 0.44470 9.83626 -0.015099 -0.016483 0.001874
0.19887 9.91093 3.13971 -0.006041 -0.025281 0.015992
1.18967 4.33347 1.08738 0.173204 -0.073961 -0.070880
8.92349 9.15238 8.43225 -0.002581 0.086591 -0.001357
3.07070 5.61617 2.94873 0.063218 -0.089081 -0.039250
6.75229 0.15625 4.93357 0.010175 -0.024034 0.036877
8.94424 4.91434 1.02468 -0.005820 -0.116752 -0.040551
3.46307 5.77138 5.55097 -0.009743 -0.098675 -0.087826
-----------------------------------------------------------------------------------
total drift: -0.004645 0.027559 0.018865
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.6210454663 eV
energy without entropy= -629.5653898862 energy(sigma->0) = -629.60249361
d Force = 0.1543130E-02[ 0.216E-03, 0.287E-02] d Energy = 0.1624991E-02-0.819E-04
d Force = 0.1946203E+00[ 0.202E+00, 0.188E+00] d Ewald = 0.1946260E+00-0.572E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.1337335E-02 (-0.1539165E+01)
number of electron 379.0000138 magnetization
augmentation part 18.6858580 magnetization
free energy = -0.629619710457E+03 energy without entropy= -0.629564039511E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 2) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) :-0.2722049E-01 (-0.3210655E-01)
number of electron 379.0000137 magnetization
augmentation part 18.6880166 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8543
0.8543
free energy = -0.629646930946E+03 energy without entropy= -0.629591264398E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 3) ---------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) : 0.2315771E-02 (-0.6550164E-03)
number of electron 379.0000138 magnetization
augmentation part 18.6867197 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4505
1.0074 1.8937
free energy = -0.629644615175E+03 energy without entropy= -0.629588949165E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 4) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) : 0.9129112E-03 (-0.5754969E-03)
number of electron 379.0000138 magnetization
augmentation part 18.6851468 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2853
2.0976 0.8792 0.8792
free energy = -0.629643702264E+03 energy without entropy= -0.629588034767E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 5) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) :-0.4549284E-04 (-0.1327989E-03)
number of electron 379.0000138 magnetization
augmentation part 18.6858883 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2561
2.2895 0.8338 0.9507 0.9507
free energy = -0.629643747757E+03 energy without entropy= -0.629588080658E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 6) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.1336495E-04 (-0.4570004E-04)
number of electron 379.0000138 magnetization
augmentation part 18.6859704 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2571
2.3230 1.0250 1.0250 0.9562 0.9562
free energy = -0.629643734392E+03 energy without entropy= -0.629588067820E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 7) ---------------------------------------
eigenvalue-minimisations : 3496
total energy-change (2. order) : 0.6961811E-05 (-0.4344400E-05)
number of electron 379.0000138 magnetization
augmentation part 18.6859704 magnetization
free energy = -0.629643727430E+03 energy without entropy= -0.629588060632E+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 -86.7495 2 -84.8024 3 -86.5249 4 -86.0898 5 -86.4559
6 -86.2910 7 -86.3551 8 -86.2694 9 -86.4695 10 -86.9924
11 -87.0278 12 -86.3071 13 -86.5219 14 -85.8682 15 -86.5784
16 -86.5314 17 -86.1818 18 -86.7216 19 -85.8580 20 -86.7354
21 -85.8439 22 -87.0443 23 -86.6842 24 -86.6493 25 -86.2041
26 -73.0302 27 -72.7171 28 -72.6781 29 -72.3424 30 -72.3201
31 -72.8781 32 -72.7260 33 -73.0554 34 -72.8710 35 -72.5370
36 -72.5179 37 -72.5236 38 -72.9708 39 -72.6655 40 -72.6893
41 -72.8958 42 -72.1612 43 -72.6752 44 -72.5673 45 -72.5569
46 -72.6167 47 -73.0461 48 -73.2315 49 -72.1777 50 -72.6983
51 -72.9187 52 -72.8079 53 -72.6870 54 -72.8559 55 -73.0509
56 -72.9184 57 -65.3589 58 -64.8381 59 -65.0733 60 -64.8004
61 -64.7584 62 -65.2109 63 -64.6031 64 -64.7928 65 -49.9463
66 -50.1896 67 -49.9703 68 -49.9795 69 -50.8120 70 -49.8859
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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 -4042.78425 -4129.13864 -3728.65065 292.88927 -321.99900 235.06236
Hartree 2736.19476 2551.14535 2823.23367 -23.50873 -217.51524 66.13984
E(xc) -1641.78584 -1641.39671 -1641.75861 0.17180 -0.45320 0.59396
Local -3958.63174 -3639.24307 -4313.62102 -245.68066 529.43421 -277.31851
n-local -105.18033 -102.45035 -99.53710 13.99012 -2.18627 -1.25862
augment 90.66665 89.08278 86.39949 -2.83235 -0.66256 -1.05093
Kinetic 6448.43042 6398.39083 6397.63018 -44.24375 11.18139 -30.56492
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.2873376 3.7678389 1.0736168 -9.2142994 -2.2006902 -8.3968252
in kB 6.5496357 5.7560132 1.6401318 -14.0764058 -3.3619277 -12.8275752
external PRESSURE = 4.6485936 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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0.175E+02 0.371E+02 0.283E+02 -.199E+02 -.406E+02 -.317E+02 0.242E+01 0.340E+01 0.340E+01 0.354E-03 0.943E-04 0.992E-03
0.196E+02 -.573E+02 -.486E+02 -.212E+02 0.626E+02 0.530E+02 0.151E+01 -.526E+01 -.436E+01 -.262E-03 -.738E-03 -.147E-02
-----------------------------------------------------------------------------------------------
0.592E+02 -.126E+03 -.292E+02 -.409E-12 -.263E-12 0.142E-13 -.592E+02 0.126E+03 0.292E+02 -.237E-01 0.475E-02 0.245E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10064 6.55784 8.49739 0.042428 0.062592 0.114189
7.97974 5.45963 8.32980 -0.063683 -0.020570 -0.068354
3.61429 4.52150 -0.00488 0.023441 0.084954 -0.034860
2.10637 8.26026 2.65988 -0.040811 -0.017486 -0.050661
6.91060 8.38164 0.30296 -0.006482 -0.077948 -0.063920
6.25201 5.47923 6.80566 0.029065 0.060983 0.120531
2.14541 1.25613 5.13462 -0.016920 -0.002483 0.165774
5.32765 4.60504 2.66049 -0.004523 0.089370 -0.065093
5.44727 1.07651 9.44768 -0.024963 -0.022827 -0.060918
0.13587 4.86029 5.47271 0.000104 0.024230 0.017572
4.40043 0.09808 6.91247 0.081239 -0.049883 0.045337
2.27717 2.44253 9.83264 -0.062202 0.048169 0.125008
10.03283 1.13100 8.95782 0.020271 0.021889 0.042142
8.60422 8.87185 4.20713 0.033132 -0.051256 0.017658
6.01160 1.71862 2.13966 -0.037895 0.036891 0.019573
9.97770 7.06300 0.68418 0.003168 0.101364 -0.046339
8.78801 3.45155 7.43460 -0.035587 0.124074 0.014371
6.16170 2.54302 7.03229 -0.041191 -0.065164 0.043583
1.42623 2.12184 2.34541 0.007188 -0.018216 0.056211
5.87428 8.19856 5.45545 -0.044579 -0.015921 0.022524
0.23821 9.50299 6.51681 -0.011064 0.007561 0.043562
5.03523 9.00803 2.63949 -0.052827 -0.056655 -0.023088
0.24497 6.93553 7.76832 -0.005754 0.128637 -0.025566
8.31540 5.90466 3.16408 0.021250 0.085163 0.032254
9.24747 1.28790 1.82459 -0.017720 0.018329 0.032908
6.08226 7.40151 9.43574 -0.062912 -0.033903 0.016633
4.87071 4.59221 1.05306 0.012361 0.029486 0.067448
2.04334 1.08468 3.50867 -0.012437 0.037109 -0.012827
2.33786 1.56030 1.05910 -0.046039 0.039795 -0.043575
3.71196 3.07857 9.24681 -0.135192 0.038763 -0.005584
5.55315 3.99409 6.59882 -0.013302 -0.011015 -0.003114
6.08110 8.19322 1.70494 0.031119 -0.020111 0.062744
6.21499 6.60195 5.58515 -0.001915 -0.021130 0.003969
4.21268 0.43082 8.51387 0.035784 0.000262 0.035967
5.10404 1.61266 0.77691 0.045258 -0.028144 0.069733
8.20214 7.50791 3.42609 0.057696 -0.068635 -0.058505
6.14333 2.33728 8.64503 0.040892 -0.005405 -0.028803
5.38771 1.29313 6.33939 -0.052261 0.037982 0.007663
0.52241 6.61722 9.37399 -0.026791 -0.040014 0.042604
1.47149 1.49997 8.76505 -0.077527 0.035639 0.050118
1.35913 4.46859 4.47616 0.074407 -0.064989 -0.044055
8.77349 6.87700 7.65456 0.000574 0.051802 -0.033660
1.06077 7.91887 1.40605 0.021302 -0.051513 -0.042886
7.72154 2.47506 6.58590 0.074694 0.037304 -0.014142
9.27355 2.57044 8.73922 0.010260 -0.049845 0.035688
6.82486 5.29470 2.84071 0.078262 0.003486 0.017119
4.90004 8.35410 4.14184 0.006062 -0.050780 -0.035920
5.02246 8.70135 6.81442 -0.011009 -0.014639 -0.053674
9.83062 8.57014 5.26831 0.014152 -0.082307 -0.009324
3.53665 8.87039 1.98514 -0.061355 0.026283 -0.056255
5.71996 0.30836 2.91146 -0.034815 -0.009048 0.013190
0.77248 5.83868 6.64350 0.028417 -0.018446 -0.029997
9.98826 3.48960 6.30451 -0.015966 0.006200 -0.033810
9.03033 5.30478 4.54922 -0.082092 -0.020029 0.061353
2.76295 2.76038 5.42460 0.021750 0.059672 -0.059309
9.71965 0.65239 0.35113 -0.020840 0.001124 -0.039983
3.70347 6.01287 9.29045 0.039187 0.039904 -0.087042
8.62070 8.11893 0.44002 -0.003229 -0.046038 0.001852
3.15669 0.03576 5.77140 0.044212 -0.092861 -0.066125
1.20541 8.34738 7.37755 0.022349 -0.040510 -0.007466
5.42212 2.96442 3.13836 0.001371 -0.085205 -0.028954
7.68105 2.01805 1.66585 -0.066432 0.049159 -0.047051
0.69535 0.88414 5.90471 -0.030978 0.070814 -0.017753
3.69814 4.99838 4.91918 -0.040717 -0.090630 -0.237730
6.76485 9.98223 9.58357 0.007013 0.009484 -0.039804
9.30775 0.09114 3.20672 -0.011169 -0.048559 -0.031308
1.79717 4.15272 0.20666 -0.086961 -0.031536 -0.159234
9.26997 10.02181 7.86195 0.072577 0.077361 0.014550
3.97699 5.52643 3.57489 0.048228 -0.034741 0.010867
7.22222 9.38757 5.28261 -0.019315 0.000920 -0.005504
9.44607 5.60347 1.71555 -0.083103 -0.082212 0.073240
2.59386 4.03402 4.94819 0.131511 -0.018861 -0.034931
2.78748 6.42782 9.09203 0.012161 -0.025551 -0.003999
9.02205 9.06728 0.34016 0.024071 -0.003802 0.002496
3.18320 9.34527 5.19988 0.001857 0.048274 0.012498
1.99774 8.01623 6.81643 -0.013626 0.028519 0.032091
5.05520 2.71159 4.05347 -0.021993 -0.002200 0.105295
7.67215 2.72842 0.91758 0.030232 -0.046321 0.062777
-0.00607 1.62246 5.99017 0.037725 0.015241 -0.014109
6.93072 9.63847 8.55268 -0.004015 0.005257 -0.025544
9.37871 0.81602 4.04696 0.060448 0.009976 -0.029725
1.33082 4.68310 9.52114 0.026886 0.017532 0.180552
8.40641 0.41424 7.47763 -0.029048 -0.004554 -0.002402
4.35256 6.54357 3.68665 -0.048848 0.036014 -0.059221
7.63177 9.57271 6.27693 -0.004847 -0.006714 -0.003346
0.15159 5.08951 2.15423 0.045977 0.019633 0.005102
7.62904 0.44183 9.83531 0.025549 0.009544 0.010983
0.19805 9.90399 3.13636 0.000883 -0.022928 0.014078
1.21531 4.34568 1.10137 0.083083 -0.073353 0.048062
8.92135 9.15631 8.43279 -0.010446 0.059451 0.006739
3.06490 5.60848 2.93978 0.062503 -0.068348 -0.046246
6.75200 0.15140 4.93402 0.014973 0.002404 0.020436
8.95422 4.90119 1.02447 0.019881 -0.079369 -0.030049
3.45796 5.77352 5.54187 -0.031575 0.094055 0.022718
-----------------------------------------------------------------------------------
total drift: -0.010614 0.015487 -0.005095
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.6437274301 eV
energy without entropy= -629.5880606320 energy(sigma->0) = -629.62517183
d Force = 0.2246186E-01[ 0.807E-02, 0.369E-01] d Energy = 0.2268196E-01-0.220E-03
d Force =-0.4627161E+00[-0.361E+00,-0.565E+00] d Ewald =-0.4627589E+00 0.428E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.022682 1 .order -0.022462 -0.036850 -0.008074
(g-gl).g = 0.567E-01 g.g = 0.568E-01 gl.gl = 0.685E-01
g(Force) = 0.568E-01 g(Stress)= 0.000E+00 ortho = 0.125E-02
gamma = 0.82739
trial = 0.63736
opt step = 0.80636 (harmonic = 0.81618) maximal distance =0.03244276
next E = -629.644802 (d E = -0.02376)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.5250422E-03 (-0.1083871E+00)
number of electron 379.0000161 magnetization
augmentation part 18.6865433 magnetization
free energy = -0.629643209350E+03 energy without entropy= -0.629587538575E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 2) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) :-0.1922711E-02 (-0.2270529E-02)
number of electron 379.0000161 magnetization
augmentation part 18.6865734 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8603
0.8603
free energy = -0.629645132061E+03 energy without entropy= -0.629589462509E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 3) ---------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) : 0.1611893E-03 (-0.4724897E-04)
number of electron 379.0000161 magnetization
augmentation part 18.6865384 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4416
1.0107 1.8724
free energy = -0.629644970871E+03 energy without entropy= -0.629589301417E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 4) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.6439783E-04 (-0.3914402E-04)
number of electron 379.0000161 magnetization
augmentation part 18.6863769 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2896
2.1063 0.8813 0.8813
free energy = -0.629644906474E+03 energy without entropy= -0.629589236579E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 5) ---------------------------------------
eigenvalue-minimisations : 4288
total energy-change (2. order) :-0.3485795E-05 (-0.9323816E-05)
number of electron 379.0000161 magnetization
augmentation part 18.6863769 magnetization
free energy = -0.629644909959E+03 energy without entropy= -0.629589240159E+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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91 -33.8420 92 -34.1738 93 -34.1747 94 -35.5560
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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 -4043.96135 -4129.73300 -3726.79073 292.70932 -322.77614 234.57136
Hartree 2735.34210 2550.81015 2824.40826 -23.71069 -218.01596 65.88764
E(xc) -1641.80196 -1641.41705 -1641.77496 0.17152 -0.45289 0.59338
Local -3956.55456 -3638.36643 -4316.65416 -245.34962 530.78915 -276.65081
n-local -105.20540 -102.38791 -99.52168 13.99832 -2.21520 -1.25401
augment 90.66542 89.08008 86.39536 -2.83304 -0.65904 -1.04820
Kinetic 6448.44551 6398.50911 6397.71081 -44.22838 11.18482 -30.52079
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.3074238 3.8726150 1.1505602 -9.2425581 -2.1452568 -8.4214207
in kB 6.5803207 5.9160766 1.7576759 -14.1195758 -3.2772437 -12.8651491
external PRESSURE = 4.7513577 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.174E+02 0.371E+02 0.282E+02 -.198E+02 -.406E+02 -.316E+02 0.241E+01 0.341E+01 0.339E+01 0.224E-03 0.161E-03 0.539E-03
0.197E+02 -.574E+02 -.486E+02 -.213E+02 0.628E+02 0.530E+02 0.153E+01 -.529E+01 -.438E+01 -.461E-03 0.730E-03 -.819E-04
-----------------------------------------------------------------------------------------------
0.589E+02 -.126E+03 -.293E+02 0.199E-12 -.192E-12 0.583E-12 -.589E+02 0.126E+03 0.293E+02 -.273E-01 0.121E-01 0.112E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09956 6.56133 8.49523 0.062827 0.054585 0.109804
7.98086 5.46074 8.32993 -0.076687 -0.018412 -0.070910
3.61640 4.52115 -0.00613 0.028678 0.087592 -0.022085
2.10524 8.26119 2.65801 -0.048093 -0.019004 -0.037238
6.91057 8.38190 0.30437 -0.002171 -0.097084 -0.087607
6.25339 5.47958 6.80447 0.023581 0.079163 0.131069
2.14633 1.25796 5.13509 -0.044636 -0.032646 0.205941
5.32735 4.60489 2.66059 -0.000573 0.108963 -0.094734
5.44720 1.07615 9.44824 -0.038780 -0.044915 -0.091127
0.13631 4.85912 5.47179 -0.017763 0.033018 0.056906
4.40044 0.09778 6.91250 0.095494 -0.053529 0.055682
2.27624 2.44478 9.83331 -0.036252 -0.000414 0.160205
10.03169 1.13203 8.95827 0.030508 0.010401 0.037167
8.60521 8.87041 4.20640 0.037980 -0.011415 0.064805
6.01019 1.71831 2.14034 -0.034730 0.047449 0.014815
9.97797 7.06183 0.68311 -0.008035 0.111665 -0.050268
8.78713 3.45200 7.43464 -0.038259 0.124875 0.030601
6.16195 2.54340 7.03302 -0.048354 -0.084870 0.039465
1.42527 2.12100 2.34626 0.003506 -0.014793 0.055201
5.87393 8.19835 5.45467 -0.034809 -0.003472 0.037180
0.23861 9.50386 6.51736 -0.027093 0.008025 0.032118
5.03381 9.00887 2.64008 -0.034084 -0.070578 -0.015808
0.24421 6.93603 7.76753 0.000618 0.138573 -0.035953
8.31551 5.90236 3.16355 0.051444 0.148504 0.033592
9.24732 1.28661 1.82447 -0.032760 0.028104 0.049321
6.08218 7.40061 9.43758 -0.075750 -0.037667 0.013495
4.87182 4.59278 1.05237 0.027567 0.025753 0.081466
2.04213 1.08531 3.51076 -0.004211 0.038938 -0.055031
2.33732 1.56032 1.06022 -0.048304 0.057605 -0.073047
3.71290 3.07775 9.24763 -0.147516 0.031950 -0.016695
5.55321 3.99446 6.60076 -0.019591 -0.005168 -0.011207
6.08153 8.19523 1.70614 0.019957 -0.022608 0.082592
6.21627 6.60275 5.58350 -0.000243 -0.058222 0.014706
4.21206 0.42917 8.51406 0.053590 0.013643 0.046634
5.10312 1.61173 0.77681 0.049048 -0.019925 0.104903
8.20553 7.50771 3.42627 0.045342 -0.171341 -0.096514
6.14436 2.33593 8.64531 0.036817 0.001657 -0.018235
5.38897 1.29255 6.34064 -0.060674 0.037353 0.004959
0.52100 6.61609 9.37253 -0.015711 -0.045831 0.049394
1.47076 1.50231 8.76609 -0.098223 0.033383 0.047023
1.35869 4.46616 4.47516 0.084077 -0.051901 -0.043683
8.77312 6.87834 7.65300 -0.011523 0.049005 -0.031044
1.06137 7.91818 1.40357 0.023019 -0.052794 -0.045363
7.72122 2.47529 6.58572 0.082507 0.041001 -0.019283
9.27130 2.57025 8.73976 0.007849 -0.033441 0.035146
6.82457 5.29545 2.84169 0.055733 -0.010916 0.010256
4.89834 8.35513 4.14287 -0.005939 -0.053432 -0.061505
5.02231 8.70007 6.81441 -0.018105 0.000118 -0.051449
9.83116 8.57047 5.26917 0.007978 -0.081733 -0.018981
3.53618 8.87003 1.98481 -0.060153 0.031284 -0.066396
5.71816 0.30882 2.91347 -0.037520 0.006255 0.007469
0.77112 5.84027 6.64219 0.034871 -0.047664 -0.061851
9.98827 3.48994 6.30680 0.009603 0.016025 -0.062365
9.03019 5.30147 4.54808 -0.084082 -0.019250 0.059806
2.76315 2.76134 5.42635 0.034868 0.090529 -0.062118
9.71871 0.65231 0.35120 -0.015135 -0.003729 -0.051382
3.70388 6.01089 9.28739 0.053335 0.049125 -0.087384
8.62108 8.11785 0.43949 -0.023974 -0.057883 0.007544
3.15690 0.03691 5.77166 0.047915 -0.129385 -0.088671
1.20484 8.34793 7.37797 0.040083 -0.043744 -0.004172
5.42029 2.96508 3.13874 0.022054 -0.094037 -0.072798
7.68029 2.01714 1.66692 -0.069757 0.083140 -0.080401
0.69534 0.88430 5.90353 -0.046599 0.098269 -0.003391
3.69880 5.00018 4.91825 -0.060662 -0.152341 -0.292578
6.76444 9.98141 9.58430 -0.003036 0.015282 -0.040271
9.30765 0.08978 3.20635 -0.004346 -0.044108 -0.038901
1.80014 4.15369 0.20978 -0.083132 0.001713 -0.214012
9.26911 10.02249 7.86186 0.102091 0.082320 0.020814
3.97597 5.52726 3.57149 0.046367 -0.046123 0.067268
7.22225 9.38624 5.28187 -0.010233 0.000795 -0.015598
9.44752 5.60258 1.71422 -0.103873 -0.101354 0.095273
2.59398 4.03484 4.94823 0.161258 -0.028329 -0.035031
2.78789 6.42700 9.09399 -0.004772 -0.016858 -0.010382
9.02195 9.06573 0.33954 0.034236 0.014891 0.000660
3.18358 9.34567 5.19950 -0.001813 0.082610 0.032141
1.99750 8.01739 6.81657 -0.019340 0.029045 0.038296
5.05560 2.71396 4.05415 -0.034715 -0.016568 0.141695
7.67178 2.72924 0.91834 0.029058 -0.084881 0.101103
-0.00719 1.62249 5.98958 0.060449 -0.004494 -0.016776
6.92928 9.63733 8.55357 -0.000700 0.003138 -0.031872
9.37982 0.81462 4.04638 0.059727 0.010710 -0.026746
1.33312 4.68583 9.52473 0.031945 0.007113 0.198084
8.40617 0.41461 7.47756 -0.045653 0.004401 -0.010439
4.35141 6.54435 3.68386 -0.054002 0.041006 -0.067988
7.63185 9.57130 6.27593 -0.001600 -0.007325 0.004625
0.15340 5.09029 2.15445 0.042838 0.020532 0.003804
7.62837 0.44106 9.83506 0.036441 0.016418 0.013186
0.19783 9.90214 3.13547 0.002791 -0.022416 0.013416
1.22211 4.34892 1.10507 0.060132 -0.073043 0.079155
8.92078 9.15735 8.43294 -0.012548 0.052123 0.008704
3.06336 5.60644 2.93741 0.062504 -0.062920 -0.048100
6.75193 0.15011 4.93414 0.016372 0.009189 0.015897
8.95686 4.89770 1.02441 0.027122 -0.069115 -0.027197
3.45660 5.77408 5.53945 -0.037666 0.144443 0.051199
-----------------------------------------------------------------------------------
total drift: -0.016844 0.016323 0.001653
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.6449099594 eV
energy without entropy= -629.5892401591 energy(sigma->0) = -629.62635336
d Force = 0.1155211E-02[ 0.170E-03, 0.214E-02] d Energy = 0.1182529E-02-0.273E-04
d Force =-0.8845437E-01[-0.813E-01,-0.956E-01] d Ewald =-0.8845427E-01-0.997E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.5186061E-02 (-0.1586402E+01)
number of electron 379.0000202 magnetization
augmentation part 18.6885118 magnetization
free energy = -0.629639720413E+03 energy without entropy= -0.629584046948E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 2) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) :-0.2872965E-01 (-0.3318947E-01)
number of electron 379.0000202 magnetization
augmentation part 18.6912050 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8419
0.8419
free energy = -0.629668450067E+03 energy without entropy= -0.629612783113E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 3) ---------------------------------------
eigenvalue-minimisations : 4616
total energy-change (2. order) : 0.2164950E-02 (-0.6442348E-03)
number of electron 379.0000202 magnetization
augmentation part 18.6897986 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4802
0.9991 1.9613
free energy = -0.629666285117E+03 energy without entropy= -0.629610619270E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 4) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) : 0.9113313E-03 (-0.6295430E-03)
number of electron 379.0000202 magnetization
augmentation part 18.6879022 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2855
2.1417 0.9124 0.8025
free energy = -0.629665373786E+03 energy without entropy= -0.629609708097E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 5) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) :-0.2831628E-04 (-0.1493335E-03)
number of electron 379.0000202 magnetization
augmentation part 18.6885117 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2497
2.3175 0.8433 0.9190 0.9190
free energy = -0.629665402102E+03 energy without entropy= -0.629609737585E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 6) ---------------------------------------
eigenvalue-minimisations : 4440
total energy-change (2. order) : 0.2457046E-04 (-0.5287421E-04)
number of electron 379.0000202 magnetization
augmentation part 18.6887801 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2449
2.3280 0.9978 0.9978 0.9503 0.9503
free energy = -0.629665377531E+03 energy without entropy= -0.629609714174E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 7) ---------------------------------------
eigenvalue-minimisations : 3680
total energy-change (2. order) : 0.7444611E-05 (-0.4948827E-05)
number of electron 379.0000202 magnetization
augmentation part 18.6887801 magnetization
free energy = -0.629665370087E+03 energy without entropy= -0.629609706798E+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 -86.2994 7 -86.3643 8 -86.2730 9 -86.4859 10 -86.9872
11 -87.0574 12 -86.2982 13 -86.4943 14 -85.8562 15 -86.5609
16 -86.5197 17 -86.1688 18 -86.7224 19 -85.8379 20 -86.7279
21 -85.8550 22 -87.0493 23 -86.6838 24 -86.6253 25 -86.1926
26 -73.0540 27 -72.7317 28 -72.6699 29 -72.3348 30 -72.3219
31 -72.8698 32 -72.7340 33 -73.0466 34 -72.8924 35 -72.5298
36 -72.5199 37 -72.5451 38 -72.9920 39 -72.6719 40 -72.6796
41 -72.8861 42 -72.1574 43 -72.6979 44 -72.5483 45 -72.5249
46 -72.6118 47 -73.0533 48 -73.2748 49 -72.1643 50 -72.7244
51 -72.8930 52 -72.7906 53 -72.6698 54 -72.8367 55 -73.0677
56 -72.9132 57 -65.3736 58 -64.8467 59 -65.0863 60 -64.8158
61 -64.7586 62 -65.1828 63 -64.6046 64 -64.8199 65 -49.9461
66 -50.1809 67 -49.9539 68 -49.9725 69 -50.8262 70 -49.8743
71 -50.1500 72 -30.4313 73 -36.2228 74 -35.6587 75 -36.1087
76 -35.8624 77 -35.7159 78 -35.9644 79 -35.6050 80 -34.4611
81 -34.4497 82 -34.1882 83 -34.4414 84 -34.0796 85 -34.4067
86 -34.3200 87 -34.3501 88 -34.3821 89 -34.2604 90 -34.2531
91 -33.8472 92 -34.1745 93 -34.1367 94 -35.4902
E-fermi : 4.4284 XC(G=0): -9.0612 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -18.0148 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4051.20297 -4126.85056 -3722.47756 296.12538 -327.55142 233.91093
Hartree 2730.74945 2552.30513 2826.96691 -22.58009 -221.07563 64.70442
E(xc) -1641.89336 -1641.50990 -1641.84931 0.18316 -0.45775 0.57763
Local -3944.86760 -3642.63832 -4323.48055 -249.64084 538.72416 -274.74987
n-local -105.25991 -102.18196 -99.65135 13.97597 -2.14333 -1.10292
augment 90.67102 89.06774 86.38309 -2.83782 -0.65890 -1.05499
Kinetic 6448.85900 6398.71131 6398.39199 -44.54599 10.99482 -30.44875
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.4333009 4.2810977 1.6608846 -9.3202281 -2.1680517 -8.1635418
in kB 6.7726194 6.5401032 2.5372830 -14.2382299 -3.3120669 -12.4711952
external PRESSURE = 5.2833352 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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-----------------------------------------------------------------------------------------------
0.576E+02 -.128E+03 -.298E+02 0.597E-12 -.355E-13 0.185E-12 -.575E+02 0.128E+03 0.298E+02 -.449E-01 -.453E-01 -.836E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09767 6.57559 8.49088 0.065889 -0.068450 -0.034933
7.98245 5.46416 8.32820 -0.056476 0.046617 -0.036947
3.62485 4.52266 -0.01129 0.007248 0.010540 0.035860
2.09963 8.26394 2.65013 -0.047907 -0.028934 0.010003
6.91038 8.37978 0.30670 0.006580 -0.070408 -0.029730
6.25908 5.48329 6.80431 -0.062771 0.040053 0.088960
2.14821 1.26350 5.14321 -0.027057 -0.049661 0.048827
5.32624 4.60777 2.65797 0.126700 0.026005 -0.027903
5.44572 1.07345 9.44737 -0.021402 -0.000780 0.070177
0.13734 4.85597 5.47030 0.012119 0.001063 -0.023794
4.40349 0.09500 6.91434 0.011512 -0.037619 -0.002492
2.27178 2.45285 9.84074 0.001360 -0.120501 0.072554
10.02856 1.13605 8.96106 0.016635 0.007033 -0.004287
8.60996 8.86489 4.20579 -0.024259 0.014614 0.083888
6.00403 1.71867 2.14326 0.041421 -0.022995 0.009618
9.97870 7.06110 0.67766 -0.072271 -0.073424 0.027794
8.78277 3.45751 7.43576 0.041519 0.001222 0.083283
6.16136 2.54211 7.03691 0.081768 0.027357 -0.065541
1.42193 2.11752 2.35104 -0.030585 0.046508 0.016892
5.87155 8.19748 5.45306 0.017708 -0.028214 -0.022606
0.23922 9.50721 6.52038 -0.044882 0.025578 -0.048452
5.02763 9.00969 2.64170 0.020796 0.006339 0.002121
0.24148 6.94217 7.76357 0.012039 -0.025302 -0.037250
8.31751 5.89874 3.16269 0.110621 0.037539 0.002388
9.24573 1.28286 1.82558 -0.107390 0.087196 0.026726
6.07953 7.39618 9.44460 -0.024860 0.036514 0.092551
4.87669 4.59562 1.05243 -0.001335 0.025520 -0.047453
2.03764 1.08877 3.51657 0.055059 0.017663 0.018226
2.33387 1.56216 1.06197 -0.052251 0.046074 -0.026702
3.71166 3.07581 9.25006 -0.095164 0.003406 -0.047571
5.55284 3.99563 6.60738 0.003875 0.047435 -0.002135
6.08369 8.20174 1.71305 0.051758 -0.056778 0.017592
6.22088 6.60380 5.57805 -0.011702 -0.118396 0.061331
4.21153 0.42367 8.51620 0.046396 0.012046 0.004803
5.10136 1.60778 0.77972 0.020806 -0.040944 -0.043296
8.21912 7.50164 3.42391 0.027667 -0.085787 -0.077188
6.14923 2.33110 8.64572 -0.013832 -0.011163 0.084226
5.39161 1.29163 6.34527 -0.109632 -0.034292 -0.024665
0.51545 6.61056 9.36883 0.016944 -0.030550 -0.050212
1.46506 1.51178 8.77132 -0.042966 0.048818 0.044347
1.35971 4.45578 4.47023 0.021342 0.029928 0.050049
8.77145 6.88470 7.64644 -0.039294 0.028180 -0.007357
1.06423 7.91405 1.39323 0.029065 -0.022844 -0.056125
7.72267 2.47743 6.58447 -0.034181 0.050292 0.003137
9.26346 2.56851 8.74278 -0.049113 0.113021 -0.034892
6.82528 5.29778 2.84555 -0.052912 -0.055229 -0.018777
4.89204 8.35715 4.14464 -0.022170 -0.081034 -0.056005
5.02119 8.69546 6.81273 -0.038618 0.039062 0.014152
9.83334 8.56909 5.27165 0.030328 -0.038026 0.024910
3.53264 8.86970 1.98151 -0.033232 0.032810 -0.078139
5.71052 0.31066 2.92095 -0.054535 0.004417 -0.021898
0.76730 5.84448 6.63554 0.050862 -0.004835 -0.032752
9.98861 3.49165 6.31306 0.033503 0.021214 -0.066331
9.02706 5.28896 4.54586 -0.042574 -0.006713 0.081051
2.76497 2.76764 5.43073 0.090221 -0.044098 0.001312
9.71486 0.65193 0.34983 -0.024126 -0.032090 0.017558
3.70701 6.00528 9.27365 0.037370 0.068167 -0.048814
8.62171 8.11215 0.43781 -0.088932 0.038804 -0.006280
3.15915 0.03702 5.76982 0.082769 0.042313 0.093343
1.20406 8.34854 7.37932 0.021471 0.070421 0.032377
5.41442 2.96451 3.13782 -0.052757 0.044483 0.054375
7.67540 2.01645 1.66824 0.007477 -0.039253 0.025344
0.69387 0.88798 5.89917 -0.031580 -0.034258 0.086095
3.69927 5.00185 4.90573 -0.074244 0.136707 0.029683
6.76285 9.97893 9.58566 -0.004849 -0.000884 -0.023392
9.30719 0.08350 3.20380 0.013769 -0.022042 -0.002180
1.80818 4.15722 0.21431 -0.000418 0.046009 0.062364
9.26920 10.02749 7.86216 0.058187 0.033477 0.025150
3.97376 5.52881 3.56135 0.008641 -0.002052 0.044475
7.22205 9.38151 5.27870 0.020869 -0.023787 -0.012096
9.44948 5.59620 1.71242 -0.061788 -0.056251 0.053951
2.59945 4.03690 4.94728 0.011295 -0.041763 -0.118435
2.78924 6.42353 9.10071 -0.045986 0.012865 -0.032091
9.02266 9.06063 0.33731 0.018264 0.009200 0.003074
3.18489 9.34968 5.19917 -0.004174 -0.043061 -0.065957
1.99601 8.02246 6.81824 0.045606 -0.009145 -0.001296
5.05593 2.72197 4.06104 0.015206 -0.004107 0.027896
7.67135 2.72952 0.92428 0.016462 -0.019222 0.028891
-0.00932 1.62244 5.98693 0.007036 0.066939 -0.002960
6.92407 9.63332 8.55576 0.020631 -0.002819 -0.064109
9.38567 0.80992 4.04345 0.045460 -0.015020 -0.043505
1.34238 4.69586 9.54386 -0.099976 0.120231 0.001470
8.40388 0.41608 7.47698 -0.023795 0.011890 -0.011694
4.34558 6.54844 3.67170 -0.076817 0.014699 -0.075009
7.63209 9.56601 6.27249 0.005511 -0.013480 0.021600
0.16124 5.09377 2.15538 0.005984 0.027718 -0.004903
7.62707 0.43884 9.83456 0.035532 0.015152 0.010292
0.19714 9.89482 3.13270 0.014864 -0.020868 0.000050
1.24844 4.35827 1.12088 0.051672 -0.091882 0.056144
8.91834 9.16272 8.43373 0.008615 0.061582 -0.005198
3.05979 5.59714 2.92737 0.082722 -0.039053 -0.049361
6.75217 0.14577 4.93506 0.015593 0.045230 -0.015559
8.96722 4.88299 1.02336 0.044883 -0.031792 0.002858
3.45055 5.78065 5.53238 0.055185 -0.100143 -0.145494
-----------------------------------------------------------------------------------
total drift: -0.024466 0.013296 -0.014213
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.6653700868 eV
energy without entropy= -629.6097067981 energy(sigma->0) = -629.64681566
d Force = 0.2040426E-01[ 0.548E-02, 0.353E-01] d Energy = 0.2046013E-01-0.559E-04
d Force = 0.4620170E-01[ 0.153E+00,-0.602E-01] d Ewald = 0.4599330E-01 0.208E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.020460 1 .order -0.020404 -0.035326 -0.005482
(g-gl).g = 0.531E-01 g.g = 0.534E-01 gl.gl = 0.568E-01
g(Force) = 0.534E-01 g(Stress)= 0.000E+00 ortho = 0.100E-02
gamma = 0.93456
trial = 0.65003
opt step = 0.76944 (harmonic = 0.76944) maximal distance =0.03116372
next E = -629.665818 (d E = -0.02091)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 1) ---------------------------------------
eigenvalue-minimisations : 3856
total energy-change (2. order) : 0.3488518E-03 (-0.5368260E-01)
number of electron 379.0000204 magnetization
augmentation part 18.6893328 magnetization
free energy = -0.629665028680E+03 energy without entropy= -0.629609365759E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 2) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) :-0.9814890E-03 (-0.1132708E-02)
number of electron 379.0000204 magnetization
augmentation part 18.6893709 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8464
0.8464
free energy = -0.629666010169E+03 energy without entropy= -0.629610348867E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 3) ---------------------------------------
eigenvalue-minimisations : 4624
total energy-change (2. order) : 0.7299008E-04 (-0.2227909E-04)
number of electron 379.0000204 magnetization
augmentation part 18.6893445 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4693
1.0034 1.9353
free energy = -0.629665937179E+03 energy without entropy= -0.629610276196E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 4) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.3174571E-04 (-0.2039948E-04)
number of electron 379.0000204 magnetization
augmentation part 18.6892143 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2915
2.1406 0.9081 0.8258
free energy = -0.629665905433E+03 energy without entropy= -0.629610244670E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 5) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.1015615E-05 (-0.4934541E-05)
number of electron 379.0000204 magnetization
augmentation part 18.6892143 magnetization
free energy = -0.629665906448E+03 energy without entropy= -0.629610245971E+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 -86.7525 2 -84.7978 3 -86.5286 4 -86.0936 5 -86.4772
6 -86.3009 7 -86.3670 8 -86.2720 9 -86.4894 10 -86.9844
11 -87.0642 12 -86.2962 13 -86.4894 14 -85.8555 15 -86.5560
16 -86.5175 17 -86.1670 18 -86.7231 19 -85.8344 20 -86.7283
21 -85.8584 22 -87.0500 23 -86.6848 24 -86.6188 25 -86.1906
26 -73.0600 27 -72.7331 28 -72.6687 29 -72.3343 30 -72.3219
31 -72.8692 32 -72.7360 33 -73.0449 34 -72.8979 35 -72.5277
36 -72.5208 37 -72.5493 38 -72.9983 39 -72.6730 40 -72.6801
41 -72.8811 42 -72.1562 43 -72.7015 44 -72.5450 45 -72.5184
46 -72.6087 47 -73.0533 48 -73.2826 49 -72.1633 50 -72.7273
51 -72.8871 52 -72.7891 53 -72.6664 54 -72.8305 55 -73.0687
56 -72.9119 57 -65.3771 58 -64.8487 59 -65.0900 60 -64.8196
61 -64.7565 62 -65.1779 63 -64.6059 64 -64.8253 65 -49.9472
66 -50.1796 67 -49.9503 68 -49.9723 69 -50.8269 70 -49.8742
71 -50.1456 72 -30.4298 73 -36.2287 74 -35.6597 75 -36.1188
76 -35.8709 77 -35.7091 78 -35.9631 79 -35.6090 80 -34.4643
81 -34.4466 82 -34.1992 83 -34.4397 84 -34.0809 85 -34.4065
86 -34.3122 87 -34.3503 88 -34.3821 89 -34.2570 90 -34.2522
91 -33.8481 92 -34.1749 93 -34.1287 94 -35.4781
E-fermi : 4.4337 XC(G=0): -9.0611 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
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150 -0.3071 2.00000
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160 0.1666 2.00000
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167 0.5052 2.00000
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172 0.6931 2.00000
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174 0.8590 2.00000
175 0.9529 2.00000
176 0.9597 2.00000
177 1.0337 2.00000
178 1.1479 2.00000
179 1.2203 2.00000
180 1.3168 2.00000
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184 1.8634 2.00000
185 1.9198 2.00000
186 2.3093 2.00000
187 2.6992 2.00000
188 2.8696 2.00000
189 3.5852 2.00000
190 4.4366 0.97544
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196 7.1104 -0.00000
197 7.1674 -0.00000
198 7.3785 -0.00000
199 7.5003 -0.00000
200 7.5637 -0.00000
201 7.8890 -0.00000
202 7.9939 -0.00000
203 8.0881 -0.00000
204 8.1351 -0.00000
205 8.2548 -0.00000
206 8.2818 -0.00000
207 8.3947 -0.00000
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209 8.5352 -0.00000
210 8.6258 -0.00000
211 8.7380 -0.00000
212 8.7753 -0.00000
213 8.8216 -0.00000
214 8.9220 -0.00000
215 8.9647 -0.00000
216 8.9994 -0.00000
217 9.0154 -0.00000
218 9.0965 -0.00000
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222 9.4140 -0.00000
223 9.4766 -0.00000
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233 10.0662 0.00000
234 10.1192 0.00000
235 10.1570 0.00000
236 10.2161 0.00000
237 10.2998 0.00000
238 10.3519 0.00000
239 10.3862 0.00000
240 10.4486 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2717 2.00000
2 -18.1701 2.00000
3 -18.0158 2.00000
4 -17.7084 2.00000
5 -17.6611 2.00000
6 -17.6019 2.00000
7 -17.4077 2.00000
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25 -16.3834 2.00000
26 -16.2916 2.00000
27 -16.2663 2.00000
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29 -16.1982 2.00000
30 -16.1262 2.00000
31 -15.9005 2.00000
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34 -13.4361 2.00000
35 -13.1953 2.00000
36 -13.0113 2.00000
37 -12.9898 2.00000
38 -12.6886 2.00000
39 -12.6575 2.00000
40 -10.0034 2.00000
41 -9.9486 2.00000
42 -9.5757 2.00000
43 -9.4634 2.00000
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45 -9.1614 2.00000
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52 -6.6670 2.00000
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58 -5.9318 2.00000
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60 -5.6298 2.00000
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63 -5.3494 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
18.805 26.238 0.011 0.014 -0.002 0.021 0.026 -0.004
26.238 36.615 0.016 0.019 -0.003 0.029 0.037 -0.006
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0.021 0.029 7.891 -0.005 -0.001 14.720 -0.008 -0.003
0.026 0.037 -0.005 7.877 0.005 -0.008 14.694 0.008
-0.004 -0.006 -0.001 0.005 7.885 -0.003 0.008 14.710
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 -4052.55709 -4126.32113 -3721.68448 296.75741 -328.42214 233.79263
Hartree 2729.90636 2552.56348 2827.43741 -22.35889 -221.62347 64.48458
E(xc) -1641.90895 -1641.52592 -1641.86194 0.18543 -0.45853 0.57471
Local -3942.70288 -3643.40583 -4324.73449 -250.45009 540.15404 -274.39802
n-local -105.27395 -102.13842 -99.68045 13.96994 -2.12824 -1.07739
augment 90.67131 89.06449 86.37969 -2.83875 -0.65911 -1.05615
Kinetic 6448.92869 6398.74124 6398.51454 -44.60616 10.95287 -30.43328
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.4411438 4.3555701 1.7479459 -9.3411102 -2.1845916 -8.1129287
in kB 6.7846007 6.6538723 2.6702840 -14.2701308 -3.3373343 -12.3938751
external PRESSURE = 5.3695857 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
-----------------------------------------------------------------------------------------------
0.511E+02 0.240E+02 0.537E+02 -.501E+02 -.276E+02 -.569E+02 -.887E+00 0.355E+01 0.315E+01 -.108E-02 0.300E-02 0.103E-02
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-----------------------------------------------------------------------------------------------
0.573E+02 -.129E+03 -.300E+02 0.206E-12 0.298E-12 -.291E-12 -.573E+02 0.129E+03 0.300E+02 -.292E-01 -.142E-01 -.186E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09732 6.57821 8.49008 0.064872 -0.092523 -0.061654
7.98275 5.46479 8.32789 -0.051444 0.057553 -0.033615
3.62640 4.52294 -0.01223 0.005733 -0.001492 0.047194
2.09860 8.26445 2.64869 -0.046638 -0.030111 0.021973
6.91034 8.37940 0.30713 0.006004 -0.066071 -0.014238
6.26013 5.48397 6.80428 -0.079120 0.030690 0.082696
2.14855 1.26451 5.14470 -0.023717 -0.054931 0.021633
5.32604 4.60830 2.65749 0.151355 0.010621 -0.014721
5.44545 1.07296 9.44721 -0.017528 0.008537 0.100586
0.13752 4.85539 5.47002 0.016526 -0.005700 -0.036703
4.40405 0.09449 6.91468 -0.003771 -0.032568 -0.015529
2.27096 2.45434 9.84211 0.007676 -0.144205 0.055523
10.02799 1.13679 8.96157 0.014956 0.006739 -0.011436
8.61083 8.86387 4.20568 -0.033831 0.018466 0.085122
6.00290 1.71873 2.14379 0.058646 -0.036147 0.009916
9.97883 7.06097 0.67666 -0.085566 -0.107755 0.043588
8.78197 3.45852 7.43597 0.059989 -0.021737 0.090529
6.16125 2.54187 7.03762 0.105818 0.049002 -0.086629
1.42132 2.11688 2.35192 -0.036348 0.057874 0.008000
5.87111 8.19732 5.45276 0.027536 -0.032590 -0.033402
0.23933 9.50783 6.52093 -0.051590 0.030788 -0.063717
5.02650 9.00984 2.64199 0.025196 0.021533 0.003818
0.24098 6.94329 7.76284 0.014716 -0.055295 -0.033492
8.31788 5.89808 3.16253 0.122802 0.017630 -0.002394
9.24544 1.28218 1.82579 -0.121741 0.098188 0.023333
6.07904 7.39537 9.44589 -0.016085 0.049534 0.107349
4.87759 4.59615 1.05245 -0.006151 0.025968 -0.072293
2.03682 1.08941 3.51764 0.065357 0.013946 0.032637
2.33324 1.56250 1.06230 -0.052728 0.043839 -0.018940
3.71143 3.07546 9.25051 -0.085540 -0.001620 -0.053847
5.55277 3.99584 6.60860 0.009278 0.057024 -0.000397
6.08409 8.20294 1.71432 0.057193 -0.062191 0.005126
6.22173 6.60400 5.57705 -0.014142 -0.128947 0.069670
4.21143 0.42266 8.51659 0.044329 0.010975 -0.002603
5.10104 1.60705 0.78025 0.015288 -0.045476 -0.070882
8.22161 7.50052 3.42348 0.025645 -0.069688 -0.073664
6.15013 2.33022 8.64580 -0.023178 -0.013862 0.102682
5.39209 1.29146 6.34612 -0.118731 -0.048048 -0.028934
0.51444 6.60954 9.36815 0.023125 -0.027109 -0.068318
1.46401 1.51352 8.77228 -0.033624 0.052251 0.045498
1.35990 4.45387 4.46932 0.010844 0.044495 0.066154
8.77114 6.88586 7.64523 -0.045762 0.025538 -0.003225
1.06476 7.91329 1.39133 0.031487 -0.017454 -0.058696
7.72293 2.47782 6.58424 -0.055774 0.051762 0.007339
9.26202 2.56819 8.74334 -0.059780 0.139443 -0.046714
6.82541 5.29821 2.84626 -0.073522 -0.062849 -0.024461
4.89088 8.35752 4.14496 -0.026194 -0.086165 -0.054493
5.02099 8.69462 6.81242 -0.043126 0.045646 0.027159
9.83374 8.56883 5.27210 0.035065 -0.030467 0.032981
3.53198 8.86964 1.98090 -0.028546 0.032939 -0.081973
5.70911 0.31100 2.92232 -0.058308 0.002948 -0.026875
0.76660 5.84525 6.63432 0.052528 0.003627 -0.027820
9.98867 3.49196 6.31421 0.037445 0.022588 -0.066575
9.02649 5.28667 4.54545 -0.035693 -0.004527 0.084764
2.76530 2.76880 5.43153 0.101532 -0.069161 0.014140
9.71415 0.65186 0.34957 -0.025519 -0.037594 0.029577
3.70759 6.00425 9.27112 0.033577 0.072356 -0.043143
8.62183 8.11110 0.43750 -0.101145 0.056418 -0.009118
3.15957 0.03704 5.76948 0.089327 0.073352 0.126737
1.20391 8.34865 7.37957 0.018583 0.091592 0.039408
5.41335 2.96441 3.13765 -0.066926 0.069729 0.077725
7.67450 2.01633 1.66848 0.021296 -0.061698 0.043856
0.69360 0.88865 5.89837 -0.028265 -0.058385 0.102349
3.69935 5.00215 4.90343 -0.077162 0.188855 0.087257
6.76255 9.97847 9.58591 -0.006412 -0.004995 -0.020693
9.30710 0.08234 3.20333 0.016708 -0.018099 0.004478
1.80966 4.15787 0.21514 0.015859 0.054519 0.113959
9.26921 10.02841 7.86222 0.050473 0.024494 0.025926
3.97336 5.52909 3.55949 0.000625 0.007473 0.038780
7.22201 9.38064 5.27812 0.025268 -0.029490 -0.012209
9.44984 5.59503 1.71209 -0.053742 -0.048284 0.046239
2.60046 4.03728 4.94711 -0.015260 -0.042606 -0.134583
2.78948 6.42289 9.10194 -0.051853 0.017554 -0.035678
9.02279 9.05969 0.33690 0.015543 0.008596 0.003375
3.18513 9.35042 5.19910 -0.004528 -0.065985 -0.084040
1.99573 8.02339 6.81855 0.057734 -0.016320 -0.008810
5.05599 2.72344 4.06231 0.024326 -0.002048 0.006556
7.67127 2.72957 0.92536 0.014369 -0.007641 0.016257
-0.00972 1.62243 5.98645 -0.002705 0.080060 -0.000589
6.92311 9.63258 8.55616 0.024535 -0.003977 -0.070014
9.38675 0.80905 4.04291 0.042904 -0.019530 -0.046391
1.34409 4.69771 9.54737 -0.124445 0.141839 -0.034763
8.40346 0.41635 7.47687 -0.019465 0.013309 -0.011985
4.34451 6.54919 3.66947 -0.080816 0.010252 -0.076517
7.63213 9.56504 6.27185 0.006875 -0.014685 0.024590
0.16268 5.09440 2.15555 -0.001254 0.029098 -0.006873
7.62683 0.43843 9.83447 0.035447 0.015000 0.009752
0.19701 9.89347 3.13219 0.017120 -0.020803 -0.002495
1.25328 4.35999 1.12379 0.051088 -0.095594 0.050738
8.91789 9.16371 8.43387 0.012479 0.063149 -0.007647
3.05914 5.59543 2.92553 0.086590 -0.034635 -0.049573
6.75222 0.14497 4.93523 0.015550 0.051688 -0.021542
8.96912 4.88029 1.02316 0.048404 -0.024664 0.008606
3.44944 5.78186 5.53108 0.072053 -0.143752 -0.180670
-----------------------------------------------------------------------------------
total drift: -0.030142 0.013386 -0.006125
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.6659064485 eV
energy without entropy= -629.6102459711 energy(sigma->0) = -629.64735296
d Force = 0.5186002E-03[ 0.301E-04, 0.101E-02] d Energy = 0.5363616E-03-0.178E-04
d Force = 0.3163831E-01[ 0.353E-01, 0.280E-01] d Ewald = 0.3163694E-01 0.137E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.4503537E-02 (-0.1402992E+01)
number of electron 379.0000193 magnetization
augmentation part 18.6891731 magnetization
free energy = -0.629661401896E+03 energy without entropy= -0.629605732603E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 2) ---------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) :-0.2491669E-01 (-0.2918355E-01)
number of electron 379.0000193 magnetization
augmentation part 18.6910932 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8650
0.8650
free energy = -0.629686318586E+03 energy without entropy= -0.629630654780E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 3) ---------------------------------------
eigenvalue-minimisations : 4544
total energy-change (2. order) : 0.1949151E-02 (-0.5962810E-03)
number of electron 379.0000193 magnetization
augmentation part 18.6899787 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4360
1.0207 1.8512
free energy = -0.629684369435E+03 energy without entropy= -0.629628704768E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 4) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) : 0.8402342E-03 (-0.4760979E-03)
number of electron 379.0000193 magnetization
augmentation part 18.6885278 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3033
2.1229 0.8934 0.8934
free energy = -0.629683529201E+03 energy without entropy= -0.629627859884E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 5) ---------------------------------------
eigenvalue-minimisations : 4512
total energy-change (2. order) :-0.5054421E-04 (-0.1181240E-03)
number of electron 379.0000193 magnetization
augmentation part 18.6889793 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2712
2.3059 0.8404 0.9693 0.9693
free energy = -0.629683579745E+03 energy without entropy= -0.629627910618E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 6) ---------------------------------------
eigenvalue-minimisations : 4440
total energy-change (2. order) : 0.1093499E-04 (-0.3840330E-04)
number of electron 379.0000193 magnetization
augmentation part 18.6891891 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2664
2.3120 1.0531 1.0531 0.9569 0.9569
free energy = -0.629683568810E+03 energy without entropy= -0.629627900407E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 7) ---------------------------------------
eigenvalue-minimisations : 3096
total energy-change (2. order) : 0.6705159E-05 (-0.3505711E-05)
number of electron 379.0000193 magnetization
augmentation part 18.6891891 magnetization
free energy = -0.629683562105E+03 energy without entropy= -0.629627893236E+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 -86.7539 2 -84.7880 3 -86.5172 4 -86.0968 5 -86.4572
6 -86.2910 7 -86.3778 8 -86.2508 9 -86.4640 10 -86.9757
11 -87.0493 12 -86.2791 13 -86.4907 14 -85.8828 15 -86.5695
16 -86.5326 17 -86.1676 18 -86.7298 19 -85.8437 20 -86.7594
21 -85.8670 22 -87.0550 23 -86.6840 24 -86.6160 25 -86.1968
26 -73.0647 27 -72.7362 28 -72.6640 29 -72.3535 30 -72.2969
31 -72.8577 32 -72.7198 33 -73.0469 34 -72.8808 35 -72.5324
36 -72.5406 37 -72.5243 38 -72.9891 39 -72.6708 40 -72.6886
41 -72.8849 42 -72.1533 43 -72.7116 44 -72.5524 45 -72.5214
46 -72.6000 47 -73.0701 48 -73.3124 49 -72.1843 50 -72.7232
51 -72.8916 52 -72.7757 53 -72.6528 54 -72.8287 55 -73.0620
56 -72.9053 57 -65.3713 58 -64.8508 59 -65.0908 60 -64.8188
61 -64.7476 62 -65.1959 63 -64.6260 64 -64.8149 65 -49.9252
66 -50.1879 67 -49.9301 68 -49.9747 69 -50.8118 70 -49.9086
71 -50.1548 72 -30.4294 73 -36.2148 74 -35.6558 75 -36.0844
76 -35.8581 77 -35.7003 78 -35.9844 79 -35.6183 80 -34.4410
81 -34.4553 82 -34.1821 83 -34.4226 84 -34.0755 85 -34.4295
86 -34.3118 87 -34.3165 88 -34.3895 89 -34.2615 90 -34.2557
91 -33.8386 92 -34.1896 93 -34.1337 94 -35.5462
E-fermi : 4.4386 XC(G=0): -9.0610 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -18.1453 2.00000
3 -18.0091 2.00000
4 -17.7234 2.00000
5 -17.6324 2.00000
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63 -5.2123 2.00000
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103 -2.4383 2.00000
104 -2.4254 2.00000
105 -2.3679 2.00000
106 -2.2737 2.00000
107 -2.2576 2.00000
108 -2.1901 2.00000
109 -2.1118 2.00000
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111 -2.0625 2.00000
112 -1.8861 2.00000
113 -1.8356 2.00000
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115 -1.7590 2.00000
116 -1.7414 2.00000
117 -1.6772 2.00000
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119 -1.6114 2.00000
120 -1.5107 2.00000
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122 -1.3936 2.00000
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124 -1.3216 2.00000
125 -1.2827 2.00000
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127 -1.2432 2.00000
128 -1.1668 2.00000
129 -1.0521 2.00000
130 -1.0307 2.00000
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149 -0.3187 2.00000
150 -0.3056 2.00000
151 -0.2837 2.00000
152 -0.2231 2.00000
153 -0.2100 2.00000
154 -0.1369 2.00000
155 -0.0843 2.00000
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157 0.0001 2.00000
158 0.0343 2.00000
159 0.1223 2.00000
160 0.1636 2.00000
161 0.2142 2.00000
162 0.2307 2.00000
163 0.2734 2.00000
164 0.2886 2.00000
165 0.3788 2.00000
166 0.4088 2.00000
167 0.5093 2.00000
168 0.5236 2.00000
169 0.5420 2.00000
170 0.6076 2.00000
171 0.6600 2.00000
172 0.6907 2.00000
173 0.7933 2.00000
174 0.8647 2.00000
175 0.9465 2.00000
176 0.9662 2.00000
177 1.0325 2.00000
178 1.1497 2.00000
179 1.2130 2.00000
180 1.3222 2.00000
181 1.4707 2.00000
182 1.5628 2.00000
183 1.6566 2.00000
184 1.8635 2.00000
185 1.9045 2.00000
186 2.3058 2.00000
187 2.7002 2.00000
188 2.8766 2.00000
189 3.5920 2.00000
190 4.4419 0.97209
191 5.1204 -0.00002
192 5.9768 -0.00000
193 6.1520 -0.00000
194 6.6493 -0.00000
195 7.0635 -0.00000
196 7.1119 -0.00000
197 7.1562 -0.00000
198 7.3791 -0.00000
199 7.5000 -0.00000
200 7.5654 -0.00000
201 7.8994 -0.00000
202 7.9893 -0.00000
203 8.0882 -0.00000
204 8.1389 -0.00000
205 8.2561 -0.00000
206 8.2769 -0.00000
207 8.4002 -0.00000
208 8.4304 -0.00000
209 8.5360 -0.00000
210 8.6238 -0.00000
211 8.7404 -0.00000
212 8.7701 -0.00000
213 8.8163 -0.00000
214 8.9222 -0.00000
215 8.9656 -0.00000
216 8.9986 -0.00000
217 9.0184 -0.00000
218 9.0967 -0.00000
219 9.1942 -0.00000
220 9.2674 -0.00000
221 9.3076 -0.00000
222 9.4062 -0.00000
223 9.4778 -0.00000
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225 9.5676 -0.00000
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235 10.1526 0.00000
236 10.2200 0.00000
237 10.3047 0.00000
238 10.3581 0.00000
239 10.3872 0.00000
240 10.4463 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2669 2.00000
2 -18.1667 2.00000
3 -18.0111 2.00000
4 -17.7120 2.00000
5 -17.6679 2.00000
6 -17.5965 2.00000
7 -17.4056 2.00000
8 -17.3794 2.00000
9 -17.2870 2.00000
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12 -17.0498 2.00000
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14 -16.9221 2.00000
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23 -16.5015 2.00000
24 -16.4316 2.00000
25 -16.3814 2.00000
26 -16.2865 2.00000
27 -16.2697 2.00000
28 -16.2369 2.00000
29 -16.2024 2.00000
30 -16.1434 2.00000
31 -15.8931 2.00000
32 -13.9379 2.00000
33 -13.5424 2.00000
34 -13.4266 2.00000
35 -13.2079 2.00000
36 -13.0083 2.00000
37 -12.9899 2.00000
38 -12.6823 2.00000
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40 -10.0136 2.00000
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44 -9.2270 2.00000
45 -9.1572 2.00000
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50 -6.9006 2.00000
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60 -5.6288 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
18.805 26.239 0.012 0.014 -0.002 0.022 0.026 -0.005
26.239 36.616 0.016 0.019 -0.003 0.030 0.036 -0.006
0.012 0.016 4.233 -0.002 -0.001 7.891 -0.004 -0.002
0.014 0.019 -0.002 4.225 0.002 -0.004 7.877 0.004
-0.002 -0.003 -0.001 0.002 4.230 -0.002 0.004 7.885
0.022 0.030 7.891 -0.004 -0.002 14.721 -0.008 -0.003
0.026 0.036 -0.004 7.877 0.004 -0.008 14.695 0.008
-0.005 -0.006 -0.002 0.004 7.885 -0.003 0.008 14.710
total augmentation occupancy for first ion, spin component: 1
8.934 -4.410 0.503 2.889 0.406 -0.224 -1.035 -0.200
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0.503 -0.467 2.853 1.177 1.814 -0.847 -0.378 -0.650
2.889 -2.068 1.177 4.307 -0.129 -0.387 -1.178 -0.046
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-0.200 0.133 -0.650 -0.046 -1.559 0.233 0.039 0.502
------------------------ 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 -4058.97103 -4126.87811 -3718.48551 301.87316 -334.29024 232.76447
Hartree 2724.55435 2553.77648 2827.77076 -19.76267 -224.83271 63.86184
E(xc) -1641.92623 -1641.52298 -1641.85133 0.19464 -0.45199 0.56768
Local -3931.04385 -3644.42145 -4327.95566 -257.80943 549.33991 -272.98687
n-local -105.01004 -102.23209 -99.69516 13.97701 -2.31438 -0.99628
augment 90.66137 89.08620 86.36196 -2.84169 -0.64239 -1.05199
Kinetic 6448.86985 6398.87231 6398.37611 -44.92253 10.91706 -30.27460
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.5120950 4.0580280 1.8988308 -9.2915023 -2.2747357 -8.1157502
in kB 6.8929908 6.1993263 2.9007863 -14.1943463 -3.4750447 -12.3981854
external PRESSURE = 5.3310344 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
-----------------------------------------------------------------------------------------------
0.509E+02 0.227E+02 0.540E+02 -.499E+02 -.266E+02 -.572E+02 -.860E+00 0.377E+01 0.315E+01 0.611E-03 0.354E-02 -.728E-03
0.331E+02 0.550E+02 -.924E+02 -.371E+02 -.593E+02 0.965E+02 0.396E+01 0.435E+01 -.409E+01 -.268E-04 0.110E-02 -.152E-03
0.403E+02 -.797E+02 -.171E+02 -.456E+02 0.804E+02 0.170E+02 0.532E+01 -.702E+00 0.341E-01 -.185E-02 -.108E-04 0.343E-02
0.311E+02 0.503E+02 -.803E+02 -.329E+02 -.522E+02 0.895E+02 0.180E+01 0.189E+01 -.916E+01 -.163E-02 0.194E-02 0.159E-02
-.237E+02 0.106E+02 0.915E+01 0.235E+02 -.506E+01 -.115E+02 0.195E+00 -.543E+01 0.241E+01 0.940E-03 0.989E-03 0.204E-02
-.116E+02 -.126E+02 -.605E+02 0.172E+02 0.132E+02 0.675E+02 -.570E+01 -.667E+00 -.696E+01 0.126E-02 0.233E-02 -.139E-02
0.827E+01 0.983E+01 0.832E+00 -.117E+02 -.134E+02 0.384E+00 0.349E+01 0.359E+01 -.126E+01 -.196E-02 -.398E-02 -.261E-02
0.141E+02 -.195E+02 -.106E+02 -.197E+02 0.179E+02 0.150E+02 0.558E+01 0.155E+01 -.434E+01 0.164E-03 0.959E-03 0.176E-02
-.209E+01 0.559E+02 -.233E+02 0.908E+01 -.588E+02 0.246E+02 -.695E+01 0.277E+01 -.128E+01 0.515E-03 -.323E-02 0.927E-03
0.644E+01 -.347E+02 0.368E+02 -.498E+01 0.308E+02 -.362E+02 -.144E+01 0.387E+01 -.661E+00 -.728E-03 0.112E-02 -.223E-02
0.585E+02 0.377E+02 -.113E+02 -.599E+02 -.365E+02 0.830E+01 0.142E+01 -.109E+01 0.305E+01 0.150E-03 -.174E-02 -.316E-02
0.480E+02 -.422E+02 0.379E+00 -.505E+02 0.467E+02 0.358E+01 0.259E+01 -.447E+01 -.405E+01 -.189E-02 -.477E-02 0.297E-02
-.110E+02 0.439E+02 0.629E+01 0.839E+01 -.444E+02 -.866E+01 0.253E+01 0.589E+00 0.236E+01 0.104E-02 -.395E-02 0.477E-03
-.389E+01 -.560E+02 0.367E+02 0.261E+01 0.592E+02 -.342E+02 0.125E+01 -.327E+01 -.255E+01 0.418E-03 0.130E-02 -.622E-03
-.635E+02 -.490E+02 -.402E+02 0.609E+02 0.502E+02 0.410E+02 0.256E+01 -.114E+01 -.753E+00 0.226E-02 -.336E-02 0.173E-02
-.277E+01 0.551E+02 -.336E+02 -.825E+00 -.566E+02 0.362E+02 0.350E+01 0.131E+01 -.265E+01 0.476E-03 0.298E-02 0.303E-02
0.226E+02 -.105E+03 -.518E+02 -.229E+02 0.109E+03 0.517E+02 0.454E+00 -.324E+01 0.960E-01 -.107E-03 -.163E-02 -.155E-02
0.653E+01 -.404E+02 0.368E+02 -.352E+01 0.394E+02 -.346E+02 -.307E+01 0.101E+01 -.219E+01 0.163E-02 -.358E-02 -.275E-02
0.967E+02 -.109E+03 -.121E+02 -.978E+02 0.112E+03 0.123E+02 0.105E+01 -.331E+01 -.219E+00 -.859E-03 -.290E-02 0.145E-02
-.222E+02 0.972E+01 -.235E+02 0.266E+02 -.527E+01 0.218E+02 -.438E+01 -.457E+01 0.163E+01 0.223E-02 0.368E-02 -.165E-02
-.296E+02 -.487E+01 -.151E+02 0.261E+02 0.615E+01 0.189E+02 0.346E+01 -.133E+01 -.374E+01 -.102E-02 0.598E-03 -.282E-02
0.489E+02 0.110E+02 0.282E+02 -.478E+02 -.118E+02 -.285E+02 -.113E+01 0.726E+00 0.294E+00 0.438E-03 0.534E-03 0.180E-02
-.612E+02 -.106E+02 -.212E+02 0.585E+02 0.121E+02 0.201E+02 0.267E+01 -.155E+01 0.107E+01 -.464E-03 0.383E-02 -.152E-02
-.454E+02 0.694E+02 0.607E+02 0.489E+02 -.673E+02 -.651E+02 -.352E+01 -.232E+01 0.438E+01 0.142E-02 0.445E-02 0.245E-03
-.288E+02 -.775E+02 -.745E+02 0.289E+02 0.753E+02 0.777E+02 -.196E+00 0.218E+01 -.327E+01 0.540E-03 -.291E-02 0.236E-02
0.336E+02 0.698E+02 0.856E+01 -.294E+02 -.716E+02 -.679E+01 -.427E+01 0.176E+01 -.177E+01 0.918E-03 0.460E-02 0.987E-02
-.432E+02 -.724E+02 0.301E+02 0.586E+02 0.740E+02 -.382E+02 -.154E+02 -.156E+01 0.805E+01 0.155E-02 0.395E-02 0.342E-02
0.916E+01 0.493E+02 0.681E+02 -.154E+00 -.683E+02 -.794E+02 -.893E+01 0.189E+02 0.113E+02 -.463E-02 -.245E-02 0.296E-02
0.193E+01 0.755E+02 -.498E+02 0.145E+02 -.101E+03 0.552E+02 -.164E+02 0.257E+02 -.525E+01 -.618E-02 -.178E-02 0.209E-02
-.366E+01 -.713E+02 0.987E+02 0.264E+02 0.613E+02 -.121E+03 -.228E+02 0.101E+02 0.227E+02 -.297E-02 -.534E-02 0.494E-02
0.757E+02 -.749E+02 0.289E+02 -.101E+03 0.767E+02 -.409E+02 0.255E+02 -.168E+01 0.120E+02 0.269E-02 0.247E-02 -.234E-03
0.638E+01 0.998E+02 0.263E+02 -.476E+00 -.119E+03 -.184E+02 -.589E+01 0.193E+02 -.793E+01 0.520E-02 0.434E-02 0.708E-02
-.661E+01 0.723E+02 0.921E+00 0.134E+02 -.828E+02 -.207E+02 -.688E+01 0.105E+02 0.199E+02 0.561E-02 0.217E-02 -.253E-02
0.147E+03 0.119E+03 -.732E+02 -.172E+03 -.125E+03 0.874E+02 0.245E+02 0.580E+01 -.142E+02 0.152E-02 -.724E-02 0.666E-04
0.561E+02 -.159E+02 -.433E+02 -.801E+02 0.248E+02 0.481E+02 0.240E+02 -.889E+01 -.473E+01 -.678E-03 -.104E-01 0.241E-03
-.361E+02 -.512E+01 0.542E+02 0.267E+02 0.100E+02 -.651E+02 0.940E+01 -.474E+01 0.109E+02 0.121E-01 -.416E-02 -.401E-02
-.790E+02 -.123E+03 -.869E+02 0.912E+02 0.142E+03 0.104E+03 -.122E+02 -.182E+02 -.173E+02 0.482E-02 -.902E-02 0.478E-02
-.151E+02 -.172E+02 0.128E+03 0.170E+02 0.147E+02 -.153E+03 -.188E+01 0.261E+01 0.247E+02 -.149E-02 -.119E-01 -.295E-02
-.960E+02 0.610E+02 -.543E+02 0.112E+03 -.726E+02 0.591E+02 -.155E+02 0.117E+02 -.483E+01 -.325E-02 0.140E-02 -.521E-03
-.522E+02 0.396E+02 0.595E+02 0.661E+02 -.504E+02 -.836E+02 -.139E+02 0.108E+02 0.240E+02 -.609E-02 0.280E-03 0.603E-02
0.417E+02 -.554E+02 0.183E+03 -.472E+02 0.578E+02 -.212E+03 0.546E+01 -.231E+01 0.294E+02 0.467E-03 -.625E-02 -.753E-02
0.932E+02 -.156E+02 -.470E+01 -.114E+03 0.332E+02 -.689E+01 0.205E+02 -.176E+02 0.116E+02 -.219E-02 0.896E-02 -.615E-02
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0.141E+02 -.121E+03 -.123E+03 -.200E+02 0.132E+03 0.142E+03 0.598E+01 -.113E+02 -.194E+02 -.720E-02 -.107E-02 -.381E-04
-.273E+02 0.531E+02 0.518E+02 0.262E+02 -.517E+02 -.541E+02 0.124E+01 -.131E+01 0.232E+01 -.378E-02 0.129E-02 0.180E-02
0.124E+03 0.648E+02 -.104E+02 -.144E+03 -.732E+02 0.140E+02 0.199E+02 0.833E+01 -.355E+01 -.467E-02 0.389E-02 -.196E-02
0.644E+02 0.119E+03 -.103E+03 -.676E+02 -.135E+03 0.122E+03 0.320E+01 0.157E+02 -.192E+02 -.184E-02 0.308E-02 -.253E-02
-.856E+02 0.709E+02 0.545E+02 0.981E+02 -.928E+02 -.564E+02 -.126E+02 0.219E+02 0.191E+01 0.141E-02 0.109E-02 -.192E-02
0.104E+03 0.390E+02 0.113E+03 -.111E+03 -.329E+02 -.136E+03 0.723E+01 -.608E+01 0.230E+02 -.540E-02 0.204E-02 -.564E-03
-.329E+02 -.521E+02 -.693E+02 0.394E+02 0.532E+02 0.900E+02 -.660E+01 -.109E+01 -.207E+02 -.495E-02 -.361E-02 0.725E-02
-.144E+03 -.162E+02 -.175E+02 0.165E+03 0.152E+02 0.180E+02 -.206E+02 0.110E+01 -.446E+00 -.471E-02 0.769E-02 -.107E-01
-.346E+02 0.475E+02 0.198E+02 0.497E+02 -.704E+02 -.229E+02 -.151E+02 0.229E+02 0.317E+01 0.280E-04 -.147E-02 -.314E-02
0.251E+02 0.547E+02 0.410E+02 -.384E+02 -.575E+02 -.349E+02 0.133E+02 0.281E+01 -.600E+01 -.178E-02 -.337E-02 -.243E-02
-.499E+02 -.174E+01 -.692E+02 0.675E+02 -.210E+01 0.867E+02 -.175E+02 0.377E+01 -.174E+02 0.106E-02 -.402E-02 -.311E-02
-.396E+02 0.410E+02 -.692E+02 0.430E+02 -.590E+02 0.724E+02 -.342E+01 0.180E+02 -.312E+01 -.175E-02 -.481E-02 0.310E-02
0.402E+02 -.639E+02 0.157E+02 -.355E+02 0.636E+02 -.116E+02 -.469E+01 0.409E+00 -.407E+01 0.358E-02 0.358E-02 -.451E-02
-.142E+02 0.467E+02 -.101E+02 0.109E+02 -.553E+02 0.113E+02 0.335E+01 0.871E+01 -.123E+01 -.306E-02 0.768E-03 0.244E-02
0.476E+02 0.576E+02 0.437E+01 -.506E+02 -.533E+02 0.216E+00 0.298E+01 -.431E+01 -.462E+01 0.318E-02 0.683E-03 0.118E-02
-.121E+03 -.593E+01 -.675E+02 0.123E+03 0.162E+02 0.850E+02 -.209E+01 -.101E+02 -.175E+02 -.174E-02 0.537E-02 -.112E-02
-.197E+02 -.118E+02 -.487E+02 0.210E+02 0.135E+02 0.442E+02 -.130E+01 -.159E+01 0.444E+01 -.362E-02 -.634E-03 0.337E-02
-.732E+02 -.800E+02 -.536E+02 0.733E+02 0.753E+02 0.622E+02 -.185E+00 0.462E+01 -.856E+01 0.193E-02 -.523E-02 0.466E-02
0.234E+02 -.434E+01 0.193E+02 -.195E+02 0.884E+00 -.182E+02 -.390E+01 0.345E+01 -.102E+01 -.318E-02 -.328E-02 -.315E-02
-.213E+02 -.450E+02 -.619E+02 0.393E+02 0.318E+02 0.701E+02 -.180E+02 0.131E+02 -.825E+01 -.221E-02 0.620E-02 -.726E-02
-.440E+01 0.269E+02 -.667E+01 0.107E+01 -.274E+02 0.966E+01 0.337E+01 0.424E+00 -.299E+01 -.279E-03 -.194E-02 0.696E-03
0.108E+02 -.265E+02 0.243E+02 -.158E+02 0.239E+02 -.275E+02 0.502E+01 0.259E+01 0.325E+01 0.925E-03 -.345E-02 0.193E-03
0.614E+02 -.595E+02 -.439E+02 -.613E+02 0.582E+02 0.448E+02 -.346E-01 0.143E+01 -.883E+00 0.194E-02 0.120E-02 0.827E-02
0.419E+01 0.254E+02 -.363E+01 -.169E+01 -.261E+02 0.257E+01 -.256E+01 0.786E+00 0.103E+01 0.109E-02 0.851E-03 -.137E-02
0.385E+02 -.424E+02 0.788E+02 -.362E+02 0.429E+02 -.832E+02 -.225E+01 -.471E+00 0.443E+01 -.237E-02 0.162E-02 -.103E-02
-.315E+02 -.332E+02 -.310E+01 0.325E+02 0.320E+02 0.100E+01 -.110E+01 0.122E+01 0.212E+01 0.181E-02 -.154E-02 -.230E-02
-.226E+02 0.558E+02 0.216E+02 0.214E+02 -.532E+02 -.212E+02 0.122E+01 -.264E+01 -.397E+00 0.702E-03 -.874E-03 0.294E-02
-.231E+02 -.340E+02 0.601E+01 0.251E+02 0.361E+02 -.610E+01 -.200E+01 -.218E+01 0.242E-01 -.684E-03 -.970E-04 -.364E-02
0.445E+02 -.330E+02 0.932E+01 -.508E+02 0.359E+02 -.103E+02 0.635E+01 -.291E+01 0.899E+00 -.123E-03 0.122E-02 0.309E-03
-.263E+02 -.371E+02 0.472E+00 0.289E+02 0.433E+02 -.107E+01 -.268E+01 -.617E+01 0.606E+00 0.213E-03 0.543E-03 0.638E-03
0.162E+02 0.611E+02 0.341E+02 -.161E+02 -.668E+02 -.380E+02 -.175E+00 0.577E+01 0.397E+01 0.379E-04 -.257E-03 -.514E-03
-.611E+02 0.252E+02 0.281E+02 0.666E+02 -.273E+02 -.318E+02 -.546E+01 0.209E+01 0.374E+01 0.255E-06 0.940E-03 -.764E-03
0.134E+02 0.118E+02 -.503E+02 -.159E+02 -.135E+02 0.568E+02 0.246E+01 0.164E+01 -.650E+01 0.326E-04 -.519E-03 -.280E-03
-.131E+02 -.603E+02 0.354E+02 0.131E+02 0.651E+02 -.403E+02 -.436E-01 -.481E+01 0.497E+01 0.546E-03 -.436E-03 0.641E-03
0.421E+02 -.323E+02 0.982E+01 -.469E+02 0.376E+02 -.924E+01 0.479E+01 -.523E+01 -.573E+00 -.229E-03 -.117E-02 -.769E-03
-.854E+01 0.201E+02 0.396E+02 0.936E+01 -.218E+02 -.447E+02 -.790E+00 0.170E+01 0.498E+01 0.411E-04 -.274E-03 -.396E-03
0.563E+01 -.412E+02 -.211E+02 -.513E+01 0.445E+02 0.250E+02 -.467E+00 -.334E+01 -.389E+01 -.201E-04 -.579E-03 0.219E-03
0.214E+02 -.178E+02 0.258E+02 -.240E+02 0.208E+02 -.299E+02 0.251E+01 -.281E+01 0.407E+01 -.165E-03 0.448E-03 0.992E-03
0.314E+02 -.106E+02 0.170E+02 -.357E+02 0.133E+02 -.189E+02 0.428E+01 -.274E+01 0.191E+01 0.330E-03 -.580E-03 -.816E-03
0.549E+01 -.293E+02 0.611E+01 -.364E+01 0.347E+02 -.558E+01 -.194E+01 -.540E+01 -.603E+00 -.352E-03 0.613E-03 -.158E-03
-.147E+02 -.807E+01 -.359E+02 0.168E+02 0.898E+01 0.409E+02 -.206E+01 -.936E+00 -.496E+01 0.395E-03 -.803E-04 -.438E-03
-.358E+02 0.244E+02 -.120E+02 0.400E+02 -.268E+02 0.142E+02 -.424E+01 0.240E+01 -.224E+01 -.106E-03 0.100E-03 0.444E-03
-.294E+02 -.203E+02 -.107E+02 0.337E+02 0.234E+02 0.120E+02 -.433E+01 -.312E+01 -.126E+01 0.413E-03 -.416E-03 0.499E-03
-.376E+02 0.160E+02 0.879E+01 0.425E+02 -.176E+02 -.904E+01 -.490E+01 0.160E+01 0.234E+00 -.197E-03 -.334E-03 0.180E-03
0.241E+02 -.135E+02 -.404E+02 -.269E+02 0.146E+02 0.453E+02 0.281E+01 -.108E+01 -.475E+01 0.265E-03 0.444E-04 0.805E-03
0.117E+02 0.322E+02 -.185E+02 -.136E+02 -.366E+02 0.214E+02 0.185E+01 0.438E+01 -.284E+01 0.209E-03 0.326E-03 -.178E-03
0.457E+02 -.122E+02 0.358E+02 -.499E+02 0.124E+02 -.388E+02 0.428E+01 -.275E+00 0.290E+01 -.126E-03 0.566E-03 0.439E-03
0.135E+01 -.453E+02 0.159E+02 -.367E+01 0.500E+02 -.177E+02 0.236E+01 -.476E+01 0.171E+01 0.259E-03 -.178E-03 -.458E-03
0.168E+02 0.372E+02 0.278E+02 -.191E+02 -.407E+02 -.312E+02 0.229E+01 0.347E+01 0.338E+01 0.604E-04 0.266E-04 0.858E-03
0.200E+02 -.571E+02 -.485E+02 -.215E+02 0.624E+02 0.528E+02 0.157E+01 -.522E+01 -.434E+01 0.114E-03 0.561E-03 -.147E-02
-----------------------------------------------------------------------------------------------
0.574E+02 -.129E+03 -.285E+02 0.401E-12 -.313E-12 0.206E-12 -.573E+02 0.129E+03 0.285E+02 -.179E-01 -.303E-01 -.397E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09784 6.58720 8.48442 0.087701 -0.080414 -0.023684
7.98242 5.46954 8.32534 -0.012924 0.071607 0.012318
3.63369 4.52416 -0.01504 -0.057112 -0.035875 -0.009453
2.09238 8.26578 2.64277 0.016454 -0.019335 0.029630
6.91037 8.37547 0.30863 -0.024398 0.073481 0.051790
6.26234 5.48810 6.80684 -0.107928 -0.051585 0.043500
2.14937 1.26739 5.15224 0.037619 -0.029644 -0.047489
5.33003 4.61107 2.65481 0.024854 -0.034801 0.038914
5.44364 1.07096 9.44976 0.035321 -0.035012 0.003710
0.13892 4.85254 5.46757 0.020486 0.002175 -0.026818
4.40650 0.09109 6.91573 -0.024125 0.038823 0.078134
2.26746 2.45644 9.85016 0.084843 0.022697 -0.086333
10.02585 1.14039 8.96354 -0.070138 0.060086 0.001329
8.61373 8.85983 4.20794 -0.025346 -0.054079 -0.015197
5.99962 1.71786 2.14657 -0.013645 0.010753 0.031034
9.97666 7.05686 0.67350 -0.095682 -0.131378 0.020481
8.78025 3.46246 7.43985 0.096030 -0.005095 -0.043575
6.16418 2.54237 7.03807 -0.061393 0.002046 0.023453
1.41732 2.11584 2.35621 -0.040884 0.066576 0.011523
5.87001 8.19552 5.45031 -0.006294 -0.118140 -0.028806
0.23816 9.51165 6.52139 -0.016603 -0.044733 -0.009596
5.02212 9.01122 2.64348 0.015010 -0.017572 -0.087070
0.23917 6.94666 7.75842 0.002236 -0.107630 -0.058992
8.32355 5.89561 3.16173 -0.026691 -0.183588 0.001140
9.24015 1.28221 1.82748 -0.031636 0.009879 -0.006974
6.07629 7.39325 9.45528 -0.096528 -0.036428 0.006000
4.88148 4.59938 1.05015 0.040373 0.012654 -0.076649
2.03517 1.09278 3.52358 0.070323 0.014377 0.035490
2.32863 1.56548 1.06316 -0.050497 -0.056282 0.147428
3.70760 3.07377 9.25081 -0.043599 -0.017508 -0.046858
5.55275 3.99867 6.61416 0.023557 0.040448 0.006179
6.08777 8.20640 1.72030 0.025042 -0.042305 0.023330
6.22514 6.60070 5.57473 -0.039836 -0.010775 0.031342
4.21242 0.41839 8.51830 0.021433 0.003309 -0.026579
5.10006 1.60224 0.78040 -0.003486 0.004252 0.059049
8.23388 7.49314 3.41910 0.033454 0.170856 0.027744
6.15347 2.32571 8.64949 -0.033332 0.035158 -0.021784
5.39044 1.28912 6.34908 0.003898 0.071046 -0.021223
0.51052 6.60401 9.36281 0.007894 -0.010527 -0.052638
1.45812 1.52319 8.77815 -0.017887 0.019356 -0.007004
1.36112 4.44659 4.46732 -0.037631 0.078472 0.048965
8.76824 6.89204 7.63961 -0.018645 0.015243 0.003914
1.06819 7.90925 1.38073 -0.022211 -0.036740 -0.071140
7.72234 2.48129 6.58343 0.020503 0.056024 -0.007618
9.25348 2.57127 8.74436 0.009989 0.049222 0.036680
6.82362 5.29814 2.84871 0.130784 0.016635 -0.011701
4.88473 8.35642 4.14468 0.001481 -0.094121 0.007788
5.01865 8.69223 6.81189 0.028208 -0.029833 -0.001848
9.83671 8.56668 5.27526 -0.005048 -0.010918 0.005101
3.52807 8.87044 1.97547 0.022250 0.022364 -0.026482
5.70079 0.31265 2.92774 -0.042419 0.022564 -0.026638
0.76509 5.84891 6.62782 0.047143 0.030554 -0.019521
9.99017 3.49414 6.31731 -0.011297 -0.025273 0.005989
9.02270 5.27600 4.54634 -0.015218 0.024263 0.044205
2.77013 2.77185 5.43566 0.099220 -0.078300 0.002456
9.71008 0.65032 0.34938 -0.035614 -0.001536 0.072128
3.71131 6.00189 9.25816 -0.066609 0.046540 0.004524
8.61907 8.10814 0.43579 0.021400 0.034406 0.004469
3.16437 0.03952 5.77205 -0.034370 -0.054239 -0.027408
1.20386 8.35214 7.38199 0.042876 0.102106 0.001956
5.40623 2.96620 3.13940 -0.015188 0.046261 -0.017005
7.67107 2.01375 1.67102 -0.006239 -0.045509 0.061502
0.69144 0.88985 5.89803 -0.019130 -0.005570 0.102251
3.69724 5.00970 4.89574 -0.016890 -0.091167 -0.021851
6.76101 9.97622 9.58638 0.043053 -0.026665 -0.006928
9.30725 0.07647 3.20133 0.014414 0.005415 0.012918
1.81694 4.16261 0.22265 0.061614 0.084702 0.078431
9.27093 10.03341 7.86332 -0.063051 0.033783 -0.033808
3.97152 5.53064 3.55222 0.027959 0.010982 -0.020013
7.22267 9.37570 5.27506 -0.012796 0.028036 0.022095
9.44973 5.58809 1.71208 0.035827 -0.013068 -0.015756
2.60457 4.03763 4.94194 -0.019385 -0.054458 -0.067634
2.78893 6.42054 9.10643 -0.003398 0.014705 -0.044261
9.02390 9.05568 0.33514 -0.009136 0.002565 0.005930
3.18608 9.35166 5.19609 -0.011545 0.068985 0.013328
1.99636 8.02712 6.81968 0.023508 -0.002597 0.017685
5.05707 2.73011 4.06832 0.022317 -0.006781 0.003313
7.67138 2.72956 0.93088 -0.003587 0.002729 0.003610
-0.01160 1.62499 5.98420 0.010625 0.069887 0.006518
6.91952 9.62908 8.55573 0.026355 0.011541 -0.044439
9.39307 0.80446 4.03894 0.032511 -0.020522 -0.025720
1.34783 4.71076 9.56233 -0.136087 0.120893 -0.024527
8.40090 0.41803 7.47599 0.046750 -0.003556 0.014347
4.33699 6.55297 3.65676 -0.084141 0.017275 -0.075092
7.63255 9.56012 6.26975 -0.001082 -0.027456 0.015372
0.16923 5.09827 2.15610 -0.021967 0.026829 -0.011467
7.62690 0.43705 9.83437 -0.008975 -0.019690 -0.008861
0.19698 9.88664 3.12978 0.019848 -0.017859 -0.022355
1.27708 4.36474 1.13873 -0.002878 -0.077314 0.112910
8.91624 9.17029 8.43429 0.022889 0.042075 0.004663
3.05895 5.58649 2.91547 0.075954 -0.022480 -0.055690
6.75293 0.14301 4.93531 0.041373 0.011995 -0.023011
8.97941 4.86712 1.02256 0.039761 -0.015385 0.022386
3.44669 5.78270 5.51926 0.009366 0.077115 -0.011460
-----------------------------------------------------------------------------------
total drift: -0.000111 -0.008869 -0.017185
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.6835621046 eV
energy without entropy= -629.6278932357 energy(sigma->0) = -629.66500581
d Force = 0.1758377E-01[ 0.629E-02, 0.289E-01] d Energy = 0.1765566E-01-0.719E-04
d Force = 0.3771950E+01[ 0.385E+01, 0.369E+01] d Ewald = 0.3771969E+01-0.195E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.017656 1 .order -0.017584 -0.028882 -0.006285
(g-gl).g = 0.433E-01 g.g = 0.427E-01 gl.gl = 0.534E-01
g(Force) = 0.427E-01 g(Stress)= 0.000E+00 ortho = 0.252E-03
gamma = 0.81119
trial = 0.67391
opt step = 0.85692 (harmonic = 0.86136) maximal distance =0.03026553
next E = -629.684417 (d E = -0.01851)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.7043958E-03 (-0.1036716E+00)
number of electron 379.0000184 magnetization
augmentation part 18.6892483 magnetization
free energy = -0.629682864414E+03 energy without entropy= -0.629627193021E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 2) ---------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) :-0.1843604E-02 (-0.2165704E-02)
number of electron 379.0000184 magnetization
augmentation part 18.6892199 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8697
0.8697
free energy = -0.629684708018E+03 energy without entropy= -0.629629038092E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 3) ---------------------------------------
eigenvalue-minimisations : 4536
total energy-change (2. order) : 0.1435071E-03 (-0.4530833E-04)
number of electron 379.0000184 magnetization
augmentation part 18.6892125 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4198
1.0288 1.8107
free energy = -0.629684564511E+03 energy without entropy= -0.629628894313E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 4) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) : 0.6342243E-04 (-0.3371840E-04)
number of electron 379.0000184 magnetization
augmentation part 18.6890592 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3090
2.1295 0.8987 0.8987
free energy = -0.629684501088E+03 energy without entropy= -0.629628829537E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 5) ---------------------------------------
eigenvalue-minimisations : 4312
total energy-change (2. order) :-0.4136440E-05 (-0.8698954E-05)
number of electron 379.0000184 magnetization
augmentation part 18.6890592 magnetization
free energy = -0.629684505225E+03 energy without entropy= -0.629628833651E+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 -86.7538 2 -84.7852 3 -86.5136 4 -86.0980 5 -86.4518
6 -86.2881 7 -86.3810 8 -86.2449 9 -86.4570 10 -86.9733
11 -87.0453 12 -86.2743 13 -86.4912 14 -85.8909 15 -86.5733
16 -86.5368 17 -86.1674 18 -86.7313 19 -85.8465 20 -86.7679
21 -85.8697 22 -87.0567 23 -86.6836 24 -86.6155 25 -86.1991
26 -73.0654 27 -72.7348 28 -72.6643 29 -72.3596 30 -72.2901
31 -72.8550 32 -72.7159 33 -73.0465 34 -72.8755 35 -72.5332
36 -72.5478 37 -72.5177 38 -72.9881 39 -72.6703 40 -72.6934
41 -72.8850 42 -72.1506 43 -72.7147 44 -72.5544 45 -72.5206
46 -72.5978 47 -73.0736 48 -73.3192 49 -72.1899 50 -72.7213
51 -72.8926 52 -72.7731 53 -72.6491 54 -72.8269 55 -73.0587
56 -72.9044 57 -65.3692 58 -64.8514 59 -65.0916 60 -64.8185
61 -64.7453 62 -65.2014 63 -64.6312 64 -64.8137 65 -49.9194
66 -50.1909 67 -49.9238 68 -49.9757 69 -50.8068 70 -49.9192
71 -50.1571 72 -30.4292 73 -36.2095 74 -35.6548 75 -36.0753
76 -35.8546 77 -35.6977 78 -35.9906 79 -35.6211 80 -34.4346
81 -34.4587 82 -34.1768 83 -34.4182 84 -34.0738 85 -34.4367
86 -34.3116 87 -34.3072 88 -34.3925 89 -34.2621 90 -34.2570
91 -33.8357 92 -34.1946 93 -34.1352 94 -35.5652
E-fermi : 4.4395 XC(G=0): -9.0610 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2847 2.00000
2 -18.1444 2.00000
3 -18.0075 2.00000
4 -17.7250 2.00000
5 -17.6308 2.00000
6 -17.5995 2.00000
7 -17.4456 2.00000
8 -17.3827 2.00000
9 -17.3028 2.00000
10 -17.2381 2.00000
11 -17.1702 2.00000
12 -17.0485 2.00000
13 -17.0183 2.00000
14 -16.9479 2.00000
15 -16.8651 2.00000
16 -16.8185 2.00000
17 -16.7643 2.00000
18 -16.7396 2.00000
19 -16.6759 2.00000
20 -16.6268 2.00000
21 -16.5613 2.00000
22 -16.5493 2.00000
23 -16.4956 2.00000
24 -16.3892 2.00000
25 -16.3608 2.00000
26 -16.3213 2.00000
27 -16.2761 2.00000
28 -16.2355 2.00000
29 -16.2089 2.00000
30 -16.1426 2.00000
31 -15.8895 2.00000
32 -13.9428 2.00000
33 -13.5425 2.00000
34 -13.4264 2.00000
35 -13.2124 2.00000
36 -13.0031 2.00000
37 -12.9873 2.00000
38 -12.6842 2.00000
39 -12.6734 2.00000
40 -10.0140 2.00000
41 -9.9398 2.00000
42 -9.5761 2.00000
43 -9.4722 2.00000
44 -9.2515 2.00000
45 -9.1240 2.00000
46 -8.5092 2.00000
47 -7.5921 2.00000
48 -7.2940 2.00000
49 -7.0561 2.00000
50 -6.8530 2.00000
51 -6.7547 2.00000
52 -6.6719 2.00000
53 -6.6481 2.00000
54 -6.5055 2.00000
55 -6.3903 2.00000
56 -6.2749 2.00000
57 -6.1047 2.00000
58 -5.8337 2.00000
59 -5.7683 2.00000
60 -5.5952 2.00000
61 -5.4857 2.00000
62 -5.4312 2.00000
63 -5.2123 2.00000
64 -4.9861 2.00000
65 -4.9462 2.00000
66 -4.8742 2.00000
67 -4.8294 2.00000
68 -4.7236 2.00000
69 -4.6547 2.00000
70 -4.5203 2.00000
71 -4.4959 2.00000
72 -4.4124 2.00000
73 -4.3593 2.00000
74 -4.2413 2.00000
75 -4.1717 2.00000
76 -4.1161 2.00000
77 -4.0320 2.00000
78 -3.9458 2.00000
79 -3.8457 2.00000
80 -3.7685 2.00000
81 -3.7607 2.00000
82 -3.7098 2.00000
83 -3.6239 2.00000
84 -3.6003 2.00000
85 -3.5571 2.00000
86 -3.5052 2.00000
87 -3.4066 2.00000
88 -3.3700 2.00000
89 -3.3278 2.00000
90 -3.2959 2.00000
91 -3.1921 2.00000
92 -3.1128 2.00000
93 -3.0882 2.00000
94 -2.9673 2.00000
95 -2.9130 2.00000
96 -2.8678 2.00000
97 -2.7673 2.00000
98 -2.7467 2.00000
99 -2.6813 2.00000
100 -2.6336 2.00000
101 -2.6211 2.00000
102 -2.5447 2.00000
103 -2.4394 2.00000
104 -2.4262 2.00000
105 -2.3668 2.00000
106 -2.2734 2.00000
107 -2.2571 2.00000
108 -2.1894 2.00000
109 -2.1110 2.00000
110 -2.0886 2.00000
111 -2.0628 2.00000
112 -1.8866 2.00000
113 -1.8362 2.00000
114 -1.8200 2.00000
115 -1.7590 2.00000
116 -1.7412 2.00000
117 -1.6778 2.00000
118 -1.6205 2.00000
119 -1.6108 2.00000
120 -1.5113 2.00000
121 -1.4703 2.00000
122 -1.3939 2.00000
123 -1.3707 2.00000
124 -1.3216 2.00000
125 -1.2832 2.00000
126 -1.2549 2.00000
127 -1.2446 2.00000
128 -1.1665 2.00000
129 -1.0525 2.00000
130 -1.0306 2.00000
131 -0.9966 2.00000
132 -0.9821 2.00000
133 -0.9578 2.00000
134 -0.8963 2.00000
135 -0.8421 2.00000
136 -0.7842 2.00000
137 -0.7473 2.00000
138 -0.7391 2.00000
139 -0.6821 2.00000
140 -0.6354 2.00000
141 -0.6020 2.00000
142 -0.5490 2.00000
143 -0.5039 2.00000
144 -0.4744 2.00000
145 -0.4586 2.00000
146 -0.4187 2.00000
147 -0.3857 2.00000
148 -0.3484 2.00000
149 -0.3187 2.00000
150 -0.3052 2.00000
151 -0.2835 2.00000
152 -0.2218 2.00000
153 -0.2109 2.00000
154 -0.1368 2.00000
155 -0.0829 2.00000
156 -0.0015 2.00000
157 0.0011 2.00000
158 0.0344 2.00000
159 0.1217 2.00000
160 0.1625 2.00000
161 0.2147 2.00000
162 0.2319 2.00000
163 0.2730 2.00000
164 0.2882 2.00000
165 0.3800 2.00000
166 0.4070 2.00000
167 0.5090 2.00000
168 0.5262 2.00000
169 0.5399 2.00000
170 0.6094 2.00000
171 0.6610 2.00000
172 0.6901 2.00000
173 0.7927 2.00000
174 0.8664 2.00000
175 0.9441 2.00000
176 0.9688 2.00000
177 1.0320 2.00000
178 1.1504 2.00000
179 1.2109 2.00000
180 1.3242 2.00000
181 1.4684 2.00000
182 1.5622 2.00000
183 1.6563 2.00000
184 1.8631 2.00000
185 1.9004 2.00000
186 2.3045 2.00000
187 2.7006 2.00000
188 2.8786 2.00000
189 3.5942 2.00000
190 4.4429 0.97120
191 5.1197 -0.00002
192 5.9747 -0.00000
193 6.1507 -0.00000
194 6.6503 -0.00000
195 7.0659 -0.00000
196 7.1124 -0.00000
197 7.1529 -0.00000
198 7.3788 -0.00000
199 7.4997 -0.00000
200 7.5658 -0.00000
201 7.9022 -0.00000
202 7.9877 -0.00000
203 8.0882 -0.00000
204 8.1398 -0.00000
205 8.2563 -0.00000
206 8.2752 -0.00000
207 8.4007 -0.00000
208 8.4322 -0.00000
209 8.5361 -0.00000
210 8.6231 -0.00000
211 8.7407 -0.00000
212 8.7685 -0.00000
213 8.8149 -0.00000
214 8.9218 -0.00000
215 8.9661 -0.00000
216 8.9982 -0.00000
217 9.0193 -0.00000
218 9.0966 -0.00000
219 9.1953 -0.00000
220 9.2666 -0.00000
221 9.3085 -0.00000
222 9.4039 -0.00000
223 9.4779 -0.00000
224 9.5021 -0.00000
225 9.5668 -0.00000
226 9.6448 -0.00000
227 9.6844 -0.00000
228 9.7206 -0.00000
229 9.9001 0.00000
230 9.9458 0.00000
231 9.9948 0.00000
232 10.0247 0.00000
233 10.0612 0.00000
234 10.1294 0.00000
235 10.1513 0.00000
236 10.2211 0.00000
237 10.3058 0.00000
238 10.3599 0.00000
239 10.3872 0.00000
240 10.4457 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2657 2.00000
2 -18.1654 2.00000
3 -18.0097 2.00000
4 -17.7131 2.00000
5 -17.6697 2.00000
6 -17.5948 2.00000
7 -17.4052 2.00000
8 -17.3805 2.00000
9 -17.2877 2.00000
10 -17.2402 2.00000
11 -17.2042 2.00000
12 -17.0494 2.00000
13 -17.0110 2.00000
14 -16.9243 2.00000
15 -16.8964 2.00000
16 -16.8090 2.00000
17 -16.7670 2.00000
18 -16.7346 2.00000
19 -16.6783 2.00000
20 -16.6355 2.00000
21 -16.5680 2.00000
22 -16.5095 2.00000
23 -16.4985 2.00000
24 -16.4301 2.00000
25 -16.3806 2.00000
26 -16.2853 2.00000
27 -16.2713 2.00000
28 -16.2366 2.00000
29 -16.2027 2.00000
30 -16.1482 2.00000
31 -15.8903 2.00000
32 -13.9438 2.00000
33 -13.5420 2.00000
34 -13.4231 2.00000
35 -13.2119 2.00000
36 -13.0079 2.00000
37 -12.9897 2.00000
38 -12.6805 2.00000
39 -12.6760 2.00000
40 -10.0179 2.00000
41 -9.9420 2.00000
42 -9.5759 2.00000
43 -9.4628 2.00000
44 -9.2273 2.00000
45 -9.1555 2.00000
46 -8.4955 2.00000
47 -7.5358 2.00000
48 -7.3110 2.00000
49 -7.1087 2.00000
50 -6.9013 2.00000
51 -6.7248 2.00000
52 -6.6710 2.00000
53 -6.6268 2.00000
54 -6.4562 2.00000
55 -6.3226 2.00000
56 -6.2298 2.00000
57 -6.2264 2.00000
58 -5.9296 2.00000
59 -5.8068 2.00000
60 -5.6284 2.00000
61 -5.4121 2.00000
62 -5.3572 2.00000
63 -5.3510 2.00000
64 -5.0570 2.00000
65 -4.9396 2.00000
66 -4.8863 2.00000
67 -4.7243 2.00000
68 -4.6769 2.00000
69 -4.6186 2.00000
70 -4.5687 2.00000
71 -4.4788 2.00000
72 -4.3813 2.00000
73 -4.3148 2.00000
74 -4.2122 2.00000
75 -4.1031 2.00000
76 -4.0983 2.00000
77 -4.0744 2.00000
78 -3.9596 2.00000
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85 -3.5472 2.00000
86 -3.4889 2.00000
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88 -3.3857 2.00000
89 -3.3108 2.00000
90 -3.2810 2.00000
91 -3.2274 2.00000
92 -3.1138 2.00000
93 -3.0590 2.00000
94 -3.0337 2.00000
95 -2.9285 2.00000
96 -2.8901 2.00000
97 -2.8195 2.00000
98 -2.7813 2.00000
99 -2.6527 2.00000
100 -2.5968 2.00000
101 -2.5496 2.00000
102 -2.4929 2.00000
103 -2.4486 2.00000
104 -2.4314 2.00000
105 -2.3683 2.00000
106 -2.3372 2.00000
107 -2.2929 2.00000
108 -2.1661 2.00000
109 -2.0745 2.00000
110 -2.0379 2.00000
111 -2.0065 2.00000
112 -1.8767 2.00000
113 -1.8411 2.00000
114 -1.8056 2.00000
115 -1.7551 2.00000
116 -1.7317 2.00000
117 -1.6778 2.00000
118 -1.6577 2.00000
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120 -1.5719 2.00000
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122 -1.4350 2.00000
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124 -1.3295 2.00000
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128 -1.1380 2.00000
129 -1.1024 2.00000
130 -1.0584 2.00000
131 -1.0016 2.00000
132 -0.9683 2.00000
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139 -0.6820 2.00000
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144 -0.5148 2.00000
145 -0.4424 2.00000
146 -0.4035 2.00000
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150 -0.2900 2.00000
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152 -0.2389 2.00000
153 -0.2001 2.00000
154 -0.1561 2.00000
155 -0.0504 2.00000
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157 0.0133 2.00000
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160 0.1203 2.00000
161 0.2015 2.00000
162 0.2132 2.00000
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164 0.3415 2.00000
165 0.3912 2.00000
166 0.4207 2.00000
167 0.4542 2.00000
168 0.4845 2.00000
169 0.5358 2.00000
170 0.6402 2.00000
171 0.6824 2.00000
172 0.7298 2.00000
173 0.7544 2.00000
174 0.8375 2.00000
175 0.9268 2.00000
176 0.9879 2.00000
177 1.1147 2.00000
178 1.1332 2.00000
179 1.2021 2.00000
180 1.2802 2.00000
181 1.5506 2.00000
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185 1.9020 2.00000
186 2.3291 2.00000
187 2.7365 2.00000
188 2.8512 2.00000
189 3.6042 2.00000
190 4.4316 1.06659
191 5.1203 -0.00002
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194 6.7358 -0.00000
195 7.0039 -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 0.014 -0.002 0.022 0.026 -0.005
26.239 36.616 0.016 0.019 -0.003 0.031 0.036 -0.006
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0.014 0.019 -0.002 4.225 0.002 -0.004 7.877 0.004
-0.002 -0.003 -0.001 0.002 4.230 -0.002 0.004 7.885
0.022 0.031 7.891 -0.004 -0.002 14.721 -0.008 -0.003
0.026 0.036 -0.004 7.877 0.004 -0.008 14.695 0.008
-0.005 -0.006 -0.002 0.004 7.885 -0.003 0.008 14.710
total augmentation occupancy for first ion, spin component: 1
8.935 -4.411 0.486 2.893 0.400 -0.217 -1.036 -0.198
-4.411 2.519 -0.457 -2.070 -0.269 0.181 0.646 0.132
0.486 -0.457 2.849 1.173 1.812 -0.845 -0.376 -0.649
2.893 -2.070 1.173 4.314 -0.128 -0.386 -1.180 -0.047
0.400 -0.269 1.812 -0.128 5.033 -0.649 -0.049 -1.558
-0.217 0.181 -0.845 -0.386 -0.649 0.263 0.126 0.232
-1.036 0.646 -0.376 -1.180 -0.049 0.126 0.357 0.040
-0.198 0.132 -0.649 -0.047 -1.558 0.232 0.040 0.501
------------------------ 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 -4060.73465 -4127.04057 -3717.61144 303.27217 -335.87267 232.47466
Hartree 2723.09941 2554.07109 2827.87187 -19.04067 -225.68605 63.68260
E(xc) -1641.92952 -1641.52086 -1641.84710 0.19716 -0.45013 0.56570
Local -3927.85508 -3644.65412 -4328.85012 -259.84092 551.79571 -272.57611
n-local -104.92502 -102.23792 -99.67662 13.98106 -2.37215 -0.98262
augment 90.65722 89.09026 86.35551 -2.84262 -0.63809 -1.05054
Kinetic 6448.84698 6398.90169 6398.32842 -45.01222 10.90446 -30.22618
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.5370047 3.9872315 1.9481966 -9.2860373 -2.3189158 -8.1124970
in kB 6.9310444 6.0911727 2.9762009 -14.1859976 -3.5425374 -12.3932156
external PRESSURE = 5.3328060 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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-----------------------------------------------------------------------------------------------
0.574E+02 -.129E+03 -.281E+02 -.270E-12 -.227E-12 -.213E-13 -.573E+02 0.129E+03 0.281E+02 -.253E-01 -.113E-01 0.517E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09798 6.58964 8.48289 0.095201 -0.077823 -0.012126
7.98233 5.47083 8.32465 -0.002572 0.076643 0.022357
3.63568 4.52449 -0.01580 -0.073657 -0.046074 -0.027935
2.09069 8.26614 2.64117 0.031700 -0.015220 0.030015
6.91038 8.37440 0.30903 -0.033199 0.111936 0.070090
6.26295 5.48922 6.80753 -0.117263 -0.075599 0.031235
2.14959 1.26817 5.15428 0.052085 -0.024858 -0.067612
5.33112 4.61182 2.65408 -0.011158 -0.048615 0.053682
5.44315 1.07042 9.45045 0.049528 -0.048064 -0.022080
0.13930 4.85177 5.46691 0.022069 0.006686 -0.019910
4.40716 0.09017 6.91601 -0.029757 0.060248 0.103577
2.26651 2.45701 9.85235 0.105087 0.070551 -0.123928
10.02527 1.14137 8.96408 -0.093183 0.079803 0.004466
8.61452 8.85873 4.20855 -0.024179 -0.077106 -0.038981
5.99873 1.71762 2.14732 -0.033362 0.023250 0.036552
9.97607 7.05574 0.67264 -0.097951 -0.137824 0.014100
8.77979 3.46352 7.44090 0.102706 0.002289 -0.077695
6.16498 2.54251 7.03819 -0.104802 -0.013356 0.053265
1.41624 2.11555 2.35737 -0.040225 0.067551 0.010423
5.86971 8.19504 5.44965 -0.015322 -0.139654 -0.027735
0.23784 9.51268 6.52152 -0.006647 -0.065977 0.005675
5.02094 9.01160 2.64388 0.014373 -0.028664 -0.113273
0.23867 6.94757 7.75722 0.001302 -0.123016 -0.060569
8.32509 5.89494 3.16151 -0.067489 -0.241725 0.001170
9.23871 1.28223 1.82794 -0.005736 -0.014831 -0.014787
6.07554 7.39267 9.45783 -0.118535 -0.060011 -0.021391
4.88254 4.60026 1.04953 0.054028 0.009720 -0.077807
2.03472 1.09369 3.52519 0.070657 0.015455 0.036948
2.32737 1.56629 1.06339 -0.050571 -0.084238 0.193662
3.70656 3.07332 9.25089 -0.033713 -0.021710 -0.043591
5.55274 3.99944 6.61567 0.028947 0.036898 0.008701
6.08877 8.20734 1.72192 0.016655 -0.036268 0.027689
6.22607 6.59980 5.57410 -0.046028 0.020115 0.020679
4.21269 0.41723 8.51876 0.015125 0.000650 -0.033058
5.09980 1.60094 0.78043 -0.008691 0.017525 0.094324
8.23721 7.49114 3.41791 0.037182 0.235766 0.054747
6.15438 2.32449 8.65049 -0.036332 0.048121 -0.055008
5.38999 1.28849 6.34988 0.036188 0.102162 -0.018452
0.50946 6.60251 9.36137 0.003612 -0.005906 -0.049150
1.45652 1.52581 8.77974 -0.014938 0.010756 -0.019197
1.36145 4.44462 4.46677 -0.050483 0.087820 0.043272
8.76746 6.89371 7.63808 -0.012841 0.014065 0.004429
1.06913 7.90815 1.37785 -0.036409 -0.042177 -0.074369
7.72217 2.48224 6.58321 0.041461 0.057704 -0.012181
9.25116 2.57211 8.74464 0.027611 0.026037 0.060405
6.82314 5.29812 2.84937 0.185942 0.038070 -0.008332
4.88306 8.35612 4.14461 0.008223 -0.096354 0.024073
5.01802 8.69158 6.81175 0.046863 -0.050981 -0.008492
9.83752 8.56609 5.27612 -0.015176 -0.006789 -0.003014
3.52701 8.87066 1.97399 0.035100 0.019790 -0.013022
5.69853 0.31309 2.92921 -0.038170 0.027578 -0.026519
0.76469 5.84990 6.62606 0.044330 0.037849 -0.018095
9.99058 3.49473 6.31815 -0.024745 -0.037120 0.025319
9.02167 5.27310 4.54658 -0.010129 0.031620 0.033318
2.77144 2.77268 5.43679 0.100175 -0.080850 -0.000431
9.70898 0.64990 0.34933 -0.038611 0.008336 0.083745
3.71232 6.00125 9.25464 -0.094697 0.040123 0.015555
8.61832 8.10734 0.43533 0.054164 0.028332 0.008248
3.16567 0.04019 5.77274 -0.067907 -0.087841 -0.068827
1.20384 8.35308 7.38264 0.049180 0.105203 -0.008280
5.40430 2.96669 3.13987 -0.002107 0.040320 -0.041242
7.67014 2.01305 1.67171 -0.013532 -0.041367 0.066374
0.69085 0.89017 5.89794 -0.016716 0.008559 0.101969
3.69666 5.01175 4.89365 -0.001849 -0.167860 -0.053676
6.76059 9.97561 9.58650 0.055389 -0.031779 -0.003420
9.30729 0.07487 3.20079 0.014614 0.011592 0.014484
1.81892 4.16390 0.22468 0.077057 0.093166 0.069706
9.27139 10.03477 7.86362 -0.093860 0.035882 -0.049467
3.97102 5.53106 3.55025 0.035620 0.010662 -0.035497
7.22284 9.37436 5.27423 -0.023005 0.044317 0.029712
9.44971 5.58621 1.71208 0.060511 -0.004070 -0.032181
2.60568 4.03772 4.94053 -0.018813 -0.055805 -0.049928
2.78878 6.41990 9.10765 0.011602 0.013121 -0.046759
9.02420 9.05459 0.33466 -0.015871 0.001077 0.006491
3.18634 9.35199 5.19527 -0.013054 0.104840 0.039586
1.99652 8.02813 6.81998 0.014627 0.000984 0.024686
5.05736 2.73192 4.06995 0.022219 -0.007674 0.001424
7.67140 2.72956 0.93238 -0.008470 0.005437 0.000287
-0.01211 1.62569 5.98359 0.014029 0.067394 0.008538
6.91855 9.62813 8.55561 0.026817 0.015731 -0.037414
9.39478 0.80322 4.03786 0.029755 -0.020745 -0.020089
1.34885 4.71430 9.56639 -0.139093 0.115183 -0.021341
8.40021 0.41848 7.47575 0.064789 -0.007850 0.021564
4.33494 6.55399 3.65330 -0.085191 0.019067 -0.075006
7.63267 9.55878 6.26918 -0.003262 -0.031000 0.012802
0.17101 5.09932 2.15625 -0.028085 0.026429 -0.013122
7.62691 0.43668 9.83434 -0.020975 -0.028976 -0.013939
0.19697 9.88478 3.12913 0.020466 -0.017143 -0.027757
1.28354 4.36603 1.14279 -0.016235 -0.072492 0.129142
8.91580 9.17207 8.43440 0.025726 0.036363 0.007980
3.05890 5.58406 2.91274 0.073389 -0.019393 -0.057270
6.75312 0.14247 4.93534 0.048320 0.001287 -0.023581
8.98220 4.86354 1.02239 0.037931 -0.012371 0.026580
3.44594 5.78293 5.51605 -0.007759 0.137112 0.034486
-----------------------------------------------------------------------------------
total drift: 0.006325 -0.015967 -0.015508
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.6845052246 eV
energy without entropy= -629.6288336514 energy(sigma->0) = -629.66594803
d Force = 0.9147571E-03[ 0.123E-03, 0.171E-02] d Energy = 0.9431200E-03-0.284E-04
d Force = 0.1051999E+01[ 0.106E+01, 0.105E+01] d Ewald = 0.1052000E+01-0.133E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.1870747E-02 (-0.1201926E+01)
number of electron 379.0000142 magnetization
augmentation part 18.6858634 magnetization
free energy = -0.629682630341E+03 energy without entropy= -0.629626948622E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 2) ---------------------------------------
eigenvalue-minimisations : 4448
total energy-change (2. order) :-0.2164102E-01 (-0.2514166E-01)
number of electron 379.0000142 magnetization
augmentation part 18.6878262 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8542
0.8542
free energy = -0.629704271357E+03 energy without entropy= -0.629648595045E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 3) ---------------------------------------
eigenvalue-minimisations : 4592
total energy-change (2. order) : 0.1630572E-02 (-0.4682767E-03)
number of electron 379.0000142 magnetization
augmentation part 18.6872377 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4862
1.0124 1.9600
free energy = -0.629702640786E+03 energy without entropy= -0.629646962909E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 4) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) : 0.6993071E-03 (-0.4621362E-03)
number of electron 379.0000142 magnetization
augmentation part 18.6854383 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2907
2.1391 0.9471 0.7860
free energy = -0.629701941479E+03 energy without entropy= -0.629646258122E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 5) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) :-0.3067903E-04 (-0.1104647E-03)
number of electron 379.0000142 magnetization
augmentation part 18.6862203 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2450
2.3036 0.8605 0.9080 0.9080
free energy = -0.629701972158E+03 energy without entropy= -0.629646289684E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 6) ---------------------------------------
eigenvalue-minimisations : 4432
total energy-change (2. order) : 0.2040058E-04 (-0.3539377E-04)
number of electron 379.0000142 magnetization
augmentation part 18.6864216 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2547
2.3155 1.0384 1.0384 0.9406 0.9406
free energy = -0.629701951757E+03 energy without entropy= -0.629646270218E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 7) ---------------------------------------
eigenvalue-minimisations : 3080
total energy-change (2. order) : 0.4988364E-05 (-0.3417344E-05)
number of electron 379.0000142 magnetization
augmentation part 18.6864216 magnetization
free energy = -0.629701946769E+03 energy without entropy= -0.629646264918E+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 -86.7470 2 -84.7685 3 -86.5110 4 -86.1047 5 -86.4579
6 -86.2743 7 -86.3702 8 -86.2595 9 -86.4746 10 -86.9856
11 -87.0514 12 -86.2813 13 -86.4898 14 -85.8684 15 -86.5842
16 -86.5433 17 -86.1602 18 -86.7395 19 -85.8412 20 -86.7647
21 -85.8497 22 -87.0674 23 -86.6801 24 -86.6346 25 -86.1898
26 -73.0676 27 -72.7333 28 -72.6458 29 -72.3560 30 -72.3086
31 -72.8602 32 -72.7332 33 -73.0487 34 -72.9027 35 -72.5451
36 -72.5344 37 -72.5221 38 -72.9908 39 -72.6567 40 -72.6952
41 -72.9111 42 -72.1444 43 -72.6934 44 -72.5402 45 -72.5285
46 -72.6303 47 -73.0658 48 -73.3204 49 -72.1825 50 -72.7229
51 -72.8952 52 -72.7826 53 -72.6542 54 -72.8474 55 -73.0551
56 -72.8941 57 -65.3468 58 -64.8493 59 -65.0796 60 -64.8006
61 -64.7629 62 -65.2155 63 -64.6173 64 -64.8224 65 -49.9291
66 -50.1714 67 -49.9217 68 -49.9588 69 -50.8109 70 -49.9137
71 -50.1760 72 -30.4458 73 -36.1991 74 -35.6559 75 -36.0857
76 -35.8297 77 -35.6998 78 -35.9903 79 -35.5995 80 -34.4335
81 -34.4472 82 -34.1360 83 -34.4239 84 -34.0885 85 -34.4284
86 -34.3415 87 -34.3160 88 -34.3753 89 -34.2635 90 -34.2463
91 -33.8458 92 -34.1867 93 -34.1568 94 -35.5613
E-fermi : 4.4478 XC(G=0): -9.0614 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2863 2.00000
2 -18.1532 2.00000
3 -18.0055 2.00000
4 -17.7252 2.00000
5 -17.6305 2.00000
6 -17.5986 2.00000
7 -17.4507 2.00000
8 -17.3865 2.00000
9 -17.3063 2.00000
10 -17.2316 2.00000
11 -17.1708 2.00000
12 -17.0479 2.00000
13 -17.0221 2.00000
14 -16.9422 2.00000
15 -16.8675 2.00000
16 -16.8109 2.00000
17 -16.7583 2.00000
18 -16.7408 2.00000
19 -16.6837 2.00000
20 -16.6341 2.00000
21 -16.5671 2.00000
22 -16.5619 2.00000
23 -16.5032 2.00000
24 -16.3974 2.00000
25 -16.3686 2.00000
26 -16.3180 2.00000
27 -16.2741 2.00000
28 -16.2330 2.00000
29 -16.2098 2.00000
30 -16.1393 2.00000
31 -15.8801 2.00000
32 -13.9544 2.00000
33 -13.5280 2.00000
34 -13.3995 2.00000
35 -13.2243 2.00000
36 -12.9932 2.00000
37 -12.9729 2.00000
38 -12.6938 2.00000
39 -12.6582 2.00000
40 -10.0013 2.00000
41 -9.9340 2.00000
42 -9.5903 2.00000
43 -9.4655 2.00000
44 -9.2448 2.00000
45 -9.1246 2.00000
46 -8.5188 2.00000
47 -7.5928 2.00000
48 -7.3006 2.00000
49 -7.0616 2.00000
50 -6.8541 2.00000
51 -6.7545 2.00000
52 -6.6632 2.00000
53 -6.6445 2.00000
54 -6.5103 2.00000
55 -6.3819 2.00000
56 -6.2757 2.00000
57 -6.0975 2.00000
58 -5.8305 2.00000
59 -5.7616 2.00000
60 -5.5972 2.00000
61 -5.4863 2.00000
62 -5.4321 2.00000
63 -5.2117 2.00000
64 -4.9898 2.00000
65 -4.9438 2.00000
66 -4.8717 2.00000
67 -4.8301 2.00000
68 -4.7239 2.00000
69 -4.6529 2.00000
70 -4.5206 2.00000
71 -4.4933 2.00000
72 -4.4215 2.00000
73 -4.3640 2.00000
74 -4.2461 2.00000
75 -4.1688 2.00000
76 -4.1142 2.00000
77 -4.0335 2.00000
78 -3.9393 2.00000
79 -3.8441 2.00000
80 -3.7684 2.00000
81 -3.7530 2.00000
82 -3.7069 2.00000
83 -3.6204 2.00000
84 -3.5973 2.00000
85 -3.5596 2.00000
86 -3.5117 2.00000
87 -3.4101 2.00000
88 -3.3767 2.00000
89 -3.3248 2.00000
90 -3.2988 2.00000
91 -3.1905 2.00000
92 -3.1088 2.00000
93 -3.0856 2.00000
94 -2.9670 2.00000
95 -2.9112 2.00000
96 -2.8655 2.00000
97 -2.7685 2.00000
98 -2.7456 2.00000
99 -2.6801 2.00000
100 -2.6338 2.00000
101 -2.6180 2.00000
102 -2.5398 2.00000
103 -2.4424 2.00000
104 -2.4208 2.00000
105 -2.3640 2.00000
106 -2.2751 2.00000
107 -2.2562 2.00000
108 -2.1884 2.00000
109 -2.1080 2.00000
110 -2.0842 2.00000
111 -2.0634 2.00000
112 -1.8939 2.00000
113 -1.8394 2.00000
114 -1.8167 2.00000
115 -1.7584 2.00000
116 -1.7426 2.00000
117 -1.6775 2.00000
118 -1.6221 2.00000
119 -1.6064 2.00000
120 -1.5132 2.00000
121 -1.4699 2.00000
122 -1.3916 2.00000
123 -1.3690 2.00000
124 -1.3238 2.00000
125 -1.2830 2.00000
126 -1.2555 2.00000
127 -1.2449 2.00000
128 -1.1657 2.00000
129 -1.0550 2.00000
130 -1.0317 2.00000
131 -0.9971 2.00000
132 -0.9826 2.00000
133 -0.9606 2.00000
134 -0.9019 2.00000
135 -0.8428 2.00000
136 -0.7829 2.00000
137 -0.7490 2.00000
138 -0.7379 2.00000
139 -0.6792 2.00000
140 -0.6389 2.00000
141 -0.6029 2.00000
142 -0.5508 2.00000
143 -0.5005 2.00000
144 -0.4783 2.00000
145 -0.4562 2.00000
146 -0.4218 2.00000
147 -0.3861 2.00000
148 -0.3532 2.00000
149 -0.3224 2.00000
150 -0.3011 2.00000
151 -0.2877 2.00000
152 -0.2226 2.00000
153 -0.2153 2.00000
154 -0.1408 2.00000
155 -0.0879 2.00000
156 -0.0031 2.00000
157 0.0012 2.00000
158 0.0266 2.00000
159 0.1183 2.00000
160 0.1639 2.00000
161 0.2124 2.00000
162 0.2286 2.00000
163 0.2690 2.00000
164 0.2893 2.00000
165 0.3757 2.00000
166 0.4044 2.00000
167 0.5090 2.00000
168 0.5279 2.00000
169 0.5395 2.00000
170 0.6071 2.00000
171 0.6532 2.00000
172 0.6808 2.00000
173 0.7934 2.00000
174 0.8621 2.00000
175 0.9333 2.00000
176 0.9695 2.00000
177 1.0420 2.00000
178 1.1605 2.00000
179 1.2204 2.00000
180 1.3229 2.00000
181 1.4756 2.00000
182 1.5697 2.00000
183 1.6644 2.00000
184 1.8528 2.00000
185 1.9092 2.00000
186 2.2988 2.00000
187 2.7063 2.00000
188 2.8755 2.00000
189 3.6076 2.00000
190 4.4516 0.96792
191 5.1275 -0.00002
192 5.9654 -0.00000
193 6.1590 -0.00000
194 6.6473 -0.00000
195 7.0720 -0.00000
196 7.1022 -0.00000
197 7.1474 -0.00000
198 7.3871 -0.00000
199 7.5008 -0.00000
200 7.5674 -0.00000
201 7.9117 -0.00000
202 7.9837 -0.00000
203 8.0887 -0.00000
204 8.1351 -0.00000
205 8.2531 -0.00000
206 8.2775 -0.00000
207 8.3984 -0.00000
208 8.4376 -0.00000
209 8.5388 -0.00000
210 8.6257 -0.00000
211 8.7430 -0.00000
212 8.7703 -0.00000
213 8.8095 -0.00000
214 8.9224 -0.00000
215 8.9694 -0.00000
216 9.0002 -0.00000
217 9.0196 -0.00000
218 9.0928 -0.00000
219 9.1954 -0.00000
220 9.2657 -0.00000
221 9.3066 -0.00000
222 9.4004 -0.00000
223 9.4796 -0.00000
224 9.4951 -0.00000
225 9.5643 -0.00000
226 9.6424 -0.00000
227 9.6813 -0.00000
228 9.7206 -0.00000
229 9.8982 0.00000
230 9.9421 0.00000
231 9.9950 0.00000
232 10.0285 0.00000
233 10.0582 0.00000
234 10.1311 0.00000
235 10.1518 0.00000
236 10.2235 0.00000
237 10.3052 0.00000
238 10.3634 0.00000
239 10.3870 0.00000
240 10.4422 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2661 2.00000
2 -18.1758 2.00000
3 -18.0069 2.00000
4 -17.7143 2.00000
5 -17.6700 2.00000
6 -17.5939 2.00000
7 -17.4084 2.00000
8 -17.3853 2.00000
9 -17.2902 2.00000
10 -17.2331 2.00000
11 -17.2062 2.00000
12 -17.0544 2.00000
13 -17.0110 2.00000
14 -16.9154 2.00000
15 -16.8979 2.00000
16 -16.8013 2.00000
17 -16.7608 2.00000
18 -16.7371 2.00000
19 -16.6868 2.00000
20 -16.6446 2.00000
21 -16.5760 2.00000
22 -16.5202 2.00000
23 -16.5059 2.00000
24 -16.4339 2.00000
25 -16.3871 2.00000
26 -16.2931 2.00000
27 -16.2638 2.00000
28 -16.2312 2.00000
29 -16.2050 2.00000
30 -16.1450 2.00000
31 -15.8809 2.00000
32 -13.9554 2.00000
33 -13.5275 2.00000
34 -13.3960 2.00000
35 -13.2239 2.00000
36 -13.0003 2.00000
37 -12.9732 2.00000
38 -12.6927 2.00000
39 -12.6582 2.00000
40 -10.0056 2.00000
41 -9.9358 2.00000
42 -9.5890 2.00000
43 -9.4570 2.00000
44 -9.2207 2.00000
45 -9.1563 2.00000
46 -8.5047 2.00000
47 -7.5372 2.00000
48 -7.3209 2.00000
49 -7.1106 2.00000
50 -6.8966 2.00000
51 -6.7248 2.00000
52 -6.6713 2.00000
53 -6.6191 2.00000
54 -6.4598 2.00000
55 -6.3187 2.00000
56 -6.2289 2.00000
57 -6.2216 2.00000
58 -5.9213 2.00000
59 -5.8023 2.00000
60 -5.6324 2.00000
61 -5.4145 2.00000
62 -5.3588 2.00000
63 -5.3447 2.00000
64 -5.0588 2.00000
65 -4.9367 2.00000
66 -4.8837 2.00000
67 -4.7306 2.00000
68 -4.6737 2.00000
69 -4.6194 2.00000
70 -4.5692 2.00000
71 -4.4791 2.00000
72 -4.3846 2.00000
73 -4.3225 2.00000
74 -4.2154 2.00000
75 -4.1012 2.00000
76 -4.0955 2.00000
77 -4.0746 2.00000
78 -3.9544 2.00000
79 -3.8863 2.00000
80 -3.7648 2.00000
81 -3.7249 2.00000
82 -3.7087 2.00000
83 -3.6383 2.00000
84 -3.6020 2.00000
85 -3.5483 2.00000
86 -3.4891 2.00000
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88 -3.3846 2.00000
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90 -3.2827 2.00000
91 -3.2249 2.00000
92 -3.1172 2.00000
93 -3.0539 2.00000
94 -3.0350 2.00000
95 -2.9239 2.00000
96 -2.8821 2.00000
97 -2.8178 2.00000
98 -2.7811 2.00000
99 -2.6574 2.00000
100 -2.5932 2.00000
101 -2.5453 2.00000
102 -2.4945 2.00000
103 -2.4493 2.00000
104 -2.4206 2.00000
105 -2.3706 2.00000
106 -2.3356 2.00000
107 -2.2930 2.00000
108 -2.1625 2.00000
109 -2.0733 2.00000
110 -2.0377 2.00000
111 -2.0047 2.00000
112 -1.8792 2.00000
113 -1.8388 2.00000
114 -1.8096 2.00000
115 -1.7574 2.00000
116 -1.7313 2.00000
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120 -1.5731 2.00000
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122 -1.4339 2.00000
123 -1.3420 2.00000
124 -1.3302 2.00000
125 -1.2933 2.00000
126 -1.2209 2.00000
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128 -1.1370 2.00000
129 -1.0999 2.00000
130 -1.0608 2.00000
131 -1.0036 2.00000
132 -0.9723 2.00000
133 -0.9541 2.00000
134 -0.8720 2.00000
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199 7.5011 -0.00000
200 7.7174 -0.00000
201 7.8857 -0.00000
202 7.9747 -0.00000
203 8.0104 -0.00000
204 8.1484 -0.00000
205 8.2507 -0.00000
206 8.2878 -0.00000
207 8.3909 -0.00000
208 8.4580 -0.00000
209 8.5149 -0.00000
210 8.5873 -0.00000
211 8.6551 -0.00000
212 8.7260 -0.00000
213 8.7654 -0.00000
214 8.7738 -0.00000
215 8.9291 -0.00000
216 8.9832 -0.00000
217 9.0585 -0.00000
218 9.1243 -0.00000
219 9.1864 -0.00000
220 9.2421 -0.00000
221 9.3120 -0.00000
222 9.4071 -0.00000
223 9.4546 -0.00000
224 9.4873 -0.00000
225 9.5787 -0.00000
226 9.6556 -0.00000
227 9.7132 -0.00000
228 9.7847 0.00000
229 9.8524 0.00000
230 9.9372 0.00000
231 9.9575 0.00000
232 10.0591 0.00000
233 10.0693 0.00000
234 10.0989 0.00000
235 10.2026 0.00000
236 10.2524 0.00000
237 10.2714 0.00000
238 10.3733 0.00000
239 10.3958 0.00000
240 10.4999 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
18.804 26.238 0.012 0.013 -0.002 0.023 0.025 -0.004
26.238 36.615 0.017 0.019 -0.003 0.032 0.035 -0.006
0.012 0.017 4.233 -0.002 -0.001 7.891 -0.004 -0.002
0.013 0.019 -0.002 4.225 0.002 -0.004 7.877 0.005
-0.002 -0.003 -0.001 0.002 4.230 -0.002 0.005 7.885
0.023 0.032 7.891 -0.004 -0.002 14.721 -0.008 -0.003
0.025 0.035 -0.004 7.877 0.005 -0.008 14.695 0.008
-0.004 -0.006 -0.002 0.005 7.885 -0.003 0.008 14.710
total augmentation occupancy for first ion, spin component: 1
8.962 -4.426 0.471 2.912 0.418 -0.212 -1.046 -0.205
-4.426 2.526 -0.449 -2.082 -0.277 0.179 0.652 0.135
0.471 -0.449 2.850 1.191 1.799 -0.845 -0.383 -0.645
2.912 -2.082 1.191 4.356 -0.100 -0.392 -1.197 -0.057
0.418 -0.277 1.799 -0.100 5.025 -0.645 -0.059 -1.554
-0.212 0.179 -0.845 -0.392 -0.645 0.262 0.129 0.231
-1.046 0.652 -0.383 -1.197 -0.059 0.129 0.363 0.044
-0.205 0.135 -0.645 -0.057 -1.554 0.231 0.044 0.500
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4068.10021 -4126.28648 -3717.18313 305.49008 -338.85126 230.11099
Hartree 2716.83198 2555.28873 2826.76847 -17.38042 -228.79079 62.94044
E(xc) -1641.88542 -1641.45253 -1641.77677 0.20601 -0.46699 0.56215
Local -3914.27316 -3646.69309 -4328.16240 -263.58824 558.13732 -269.68853
n-local -104.79559 -102.25039 -99.70744 13.85069 -2.17082 -1.02218
augment 90.64211 89.08333 86.34084 -2.83110 -0.64087 -1.03481
Kinetic 6448.85940 6398.36941 6397.91281 -44.99182 10.98009 -29.99530
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.6567788 3.4366604 1.5700487 -9.2447966 -1.8033174 -8.1272387
in kB 7.1140198 5.2500819 2.3985158 -14.1229955 -2.7548734 -12.4157362
external PRESSURE = 4.9208725 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
-----------------------------------------------------------------------------------------------
0.511E+02 0.220E+02 0.543E+02 -.501E+02 -.260E+02 -.574E+02 -.105E+01 0.389E+01 0.310E+01 0.130E-02 -.239E-03 0.833E-03
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-----------------------------------------------------------------------------------------------
0.571E+02 -.130E+03 -.288E+02 -.487E-12 -.249E-12 0.924E-13 -.570E+02 0.130E+03 0.288E+02 -.257E-01 -.234E-02 0.349E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10099 6.59536 8.47764 -0.035026 -0.109811 0.033297
7.98197 5.47702 8.32303 0.030784 0.046270 0.044666
3.64004 4.52431 -0.01900 -0.037655 0.055101 -0.055961
2.08612 8.26690 2.63683 0.025810 -0.022993 -0.049623
6.90952 8.37400 0.31222 -0.023048 0.067366 0.023714
6.26172 5.49077 6.81059 -0.064824 -0.045420 -0.015694
2.15169 1.27000 5.15902 -0.016060 -0.056291 -0.022353
5.33429 4.61292 2.65319 -0.057611 -0.001200 -0.011829
5.44291 1.06739 9.45207 0.079338 -0.012431 -0.001657
0.14111 4.84948 5.46424 -0.028999 0.008476 0.068938
4.40849 0.08884 6.91971 -0.042756 0.015371 -0.050941
2.26630 2.46073 9.85602 0.011746 0.039587 -0.009838
10.02089 1.14665 8.96592 -0.093852 0.027392 0.039891
8.61639 8.85313 4.20947 0.026572 0.062498 -0.011216
5.99498 1.71748 2.15071 -0.041264 0.033050 0.047406
9.97155 7.04845 0.67027 -0.020539 -0.045476 -0.052155
8.78106 3.46701 7.44219 0.014537 0.031734 -0.081836
6.16472 2.54259 7.04002 -0.049166 0.039633 0.046602
1.41168 2.11646 2.36138 -0.036810 0.044525 0.064877
5.86833 8.18972 5.44677 -0.007662 -0.027093 -0.013056
0.23665 9.51423 6.52208 -0.002072 -0.044997 0.033919
5.01752 9.01203 2.64212 -0.011852 -0.035190 -0.004110
0.23713 6.94718 7.75174 0.011774 0.001553 -0.016966
8.32821 5.88628 3.16085 -0.034717 0.027672 0.055612
9.23395 1.28186 1.82902 0.069444 -0.087330 0.032974
6.06995 7.38922 9.46543 -0.056961 0.013102 0.030242
4.88738 4.60334 1.04543 0.087356 -0.012082 -0.032051
2.03519 1.09704 3.53136 0.043591 0.033584 -0.046107
2.32200 1.56661 1.06935 -0.020816 -0.036949 0.072692
3.70233 3.07127 9.24997 0.075115 -0.022476 -0.070423
5.55351 4.00290 6.62074 -0.009901 -0.061494 0.005070
6.09242 8.20937 1.72786 0.010459 -0.033658 0.013548
6.22780 6.59747 5.57264 -0.044728 -0.022455 0.017374
4.21396 0.41354 8.51936 -0.003870 0.019904 0.042153
5.09871 1.59723 0.78310 -0.027859 0.023310 0.029699
8.24888 7.49107 3.41557 0.005877 -0.111054 -0.035991
6.15631 2.32186 8.65221 -0.070802 0.032631 -0.039132
5.38953 1.28920 6.35196 0.035245 0.083210 -0.013525
0.50616 6.59754 9.35540 -0.027318 -0.007823 -0.008693
1.45099 1.53451 8.78434 -0.001263 -0.002400 -0.030641
1.36114 4.44064 4.46619 -0.008128 0.063231 -0.000491
8.76459 6.89947 7.63331 0.024388 0.008642 -0.002870
1.07114 7.90349 1.36662 -0.045897 -0.061751 -0.019250
7.72277 2.48681 6.58217 -0.009314 0.058661 0.009851
9.24448 2.57548 8.74716 0.043883 0.021492 0.094769
6.82658 5.29908 2.85128 0.089336 -0.013093 -0.034445
4.87793 8.35257 4.14501 0.015360 -0.057175 -0.059796
5.01724 8.68813 6.81106 0.060480 -0.043112 0.000487
9.83969 8.56404 5.27878 -0.041024 0.002032 -0.024585
3.52455 8.87188 1.96891 0.044337 -0.000278 0.018768
5.69026 0.31527 2.93321 -0.035718 -0.010051 -0.016472
0.76457 5.85411 6.61992 0.042185 -0.002823 -0.063380
9.99122 3.49562 6.32153 0.038065 -0.015684 -0.010308
9.01810 5.26467 4.54824 0.013467 0.042103 0.005818
2.77834 2.77316 5.44038 0.069352 0.000778 -0.037727
9.70440 0.64878 0.35141 -0.027341 0.042588 0.013992
3.71302 6.00027 9.24378 -0.021932 -0.041050 0.038564
8.61737 8.10552 0.43406 0.038742 -0.030914 0.018807
3.16802 0.03998 5.77312 -0.070797 0.006626 0.017930
1.20512 8.35895 7.38452 0.024234 -0.015626 0.010470
5.39806 2.96933 3.14029 0.018347 -0.007430 -0.023470
7.66680 2.00969 1.67570 -0.053182 0.047784 0.012616
0.68852 0.89144 5.90039 0.067873 0.083970 0.047872
3.69477 5.01380 4.88551 0.039138 -0.100541 -0.007447
6.76073 9.97280 9.58682 0.030154 -0.027201 -0.033669
9.30781 0.07008 3.19944 0.023957 0.010875 -0.002185
1.82733 4.17053 0.23310 -0.019029 0.126058 -0.027910
9.27036 10.04009 7.86325 -0.046166 -0.011697 -0.020641
3.97038 5.53269 3.54298 0.034584 -0.039239 -0.072525
7.22279 9.37125 5.27237 -0.047611 0.008602 0.035794
9.45125 5.58006 1.71121 0.045889 0.002473 -0.034701
2.60875 4.03652 4.93469 -0.043359 -0.109169 0.029031
2.78860 6.41821 9.11030 -0.028947 0.048093 -0.066720
9.02473 9.05113 0.33330 0.000566 0.028376 0.005357
3.18681 9.35589 5.19371 -0.002689 0.024870 0.001153
1.99746 8.03141 6.82162 -0.001444 0.020185 0.035157
5.05889 2.73752 4.07522 0.035301 0.002709 -0.042149
7.67127 2.72970 0.93719 -0.026467 -0.042508 0.048944
-0.01337 1.62973 5.98187 0.033568 0.029003 0.015345
6.91615 9.62550 8.55423 0.029354 0.021476 0.000646
9.40108 0.79866 4.03387 0.024587 -0.002137 0.023347
1.34836 4.72876 9.57883 -0.074719 0.025649 0.101407
8.39973 0.41973 7.47557 0.004131 0.036672 -0.012056
4.32610 6.55779 3.64022 -0.071574 0.046103 -0.050259
7.63295 9.55367 6.26770 -0.008891 -0.033801 0.016285
0.17595 5.10339 2.15638 0.006349 0.002425 0.000579
7.62641 0.43469 9.83388 -0.013881 -0.031700 -0.015148
0.19750 9.87837 3.12629 0.010424 -0.011162 -0.043797
1.30382 4.36822 1.15927 -0.018249 -0.068091 0.125632
8.91506 9.17877 8.43498 0.021732 0.014317 0.020153
3.06071 5.57575 2.90246 0.057190 -0.017549 -0.068564
6.75504 0.14080 4.93477 0.048054 -0.003020 -0.028051
8.99217 4.85175 1.02258 0.026817 -0.019738 0.026268
3.44334 5.78736 5.50669 -0.005696 0.083402 0.014694
-----------------------------------------------------------------------------------
total drift: 0.020809 0.004906 -0.007585
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.7019467686 eV
energy without entropy= -629.6462649183 energy(sigma->0) = -629.68338615
d Force = 0.1738885E-01[ 0.890E-02, 0.259E-01] d Energy = 0.1744154E-01-0.527E-04
d Force = 0.6183135E+01[ 0.624E+01, 0.612E+01] d Ewald = 0.6183150E+01-0.144E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.017442 1 .order -0.017389 -0.025878 -0.008900
(g-gl).g = 0.448E-01 g.g = 0.457E-01 gl.gl = 0.427E-01
g(Force) = 0.457E-01 g(Stress)= 0.000E+00 ortho = 0.671E-03
gamma = 1.05109
trial = 0.55793
opt step = 0.84238 (harmonic = 0.85038) maximal distance =0.03061254
next E = -629.704222 (d E = -0.01972)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.2567608E-02 (-0.3127724E+00)
number of electron 379.0000115 magnetization
augmentation part 18.6848367 magnetization
free energy = -0.629699384149E+03 energy without entropy= -0.629643696859E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 2) ---------------------------------------
eigenvalue-minimisations : 4448
total energy-change (2. order) :-0.5625519E-02 (-0.6537304E-02)
number of electron 379.0000115 magnetization
augmentation part 18.6852483 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8544
0.8544
free energy = -0.629705009668E+03 energy without entropy= -0.629649325114E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 3) ---------------------------------------
eigenvalue-minimisations : 4592
total energy-change (2. order) : 0.4297936E-03 (-0.1222464E-03)
number of electron 379.0000115 magnetization
augmentation part 18.6852623 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4846
1.0136 1.9557
free energy = -0.629704579875E+03 energy without entropy= -0.629648894506E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 4) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) : 0.1875078E-03 (-0.1183398E-03)
number of electron 379.0000115 magnetization
augmentation part 18.6846109 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2921
2.1373 0.9502 0.7888
free energy = -0.629704392367E+03 energy without entropy= -0.629648704205E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 5) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) :-0.8979638E-05 (-0.2876702E-04)
number of electron 379.0000115 magnetization
augmentation part 18.6849521 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2430
2.2976 0.8586 0.9078 0.9078
free energy = -0.629704401346E+03 energy without entropy= -0.629648713618E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 6) ---------------------------------------
eigenvalue-minimisations : 4272
total energy-change (2. order) : 0.5139929E-05 (-0.9003590E-05)
number of electron 379.0000115 magnetization
augmentation part 18.6849521 magnetization
free energy = -0.629704396206E+03 energy without entropy= -0.629648708929E+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 -86.7434 2 -84.7598 3 -86.5100 4 -86.1079 5 -86.4609
6 -86.2671 7 -86.3645 8 -86.2678 9 -86.4840 10 -86.9919
11 -87.0544 12 -86.2852 13 -86.4888 14 -85.8566 15 -86.5907
16 -86.5468 17 -86.1562 18 -86.7441 19 -85.8387 20 -86.7629
21 -85.8384 22 -87.0730 23 -86.6777 24 -86.6448 25 -86.1854
26 -73.0680 27 -72.7323 28 -72.6364 29 -72.3547 30 -72.3184
31 -72.8633 32 -72.7420 33 -73.0494 34 -72.9164 35 -72.5515
36 -72.5281 37 -72.5251 38 -72.9931 39 -72.6493 40 -72.6969
41 -72.9240 42 -72.1403 43 -72.6818 44 -72.5329 45 -72.5316
46 -72.6472 47 -73.0610 48 -73.3204 49 -72.1780 50 -72.7236
51 -72.8965 52 -72.7872 53 -72.6565 54 -72.8574 55 -73.0529
56 -72.8890 57 -65.3355 58 -64.8479 59 -65.0734 60 -64.7905
61 -64.7724 62 -65.2231 63 -64.6096 64 -64.8283 65 -49.9340
66 -50.1616 67 -49.9205 68 -49.9495 69 -50.8127 70 -49.9117
71 -50.1853 72 -30.4547 73 -36.1929 74 -35.6563 75 -36.0907
76 -35.8155 77 -35.7017 78 -35.9908 79 -35.5873 80 -34.4333
81 -34.4411 82 -34.1157 83 -34.4258 84 -34.0967 85 -34.4237
86 -34.3566 87 -34.3210 88 -34.3661 89 -34.2638 90 -34.2400
91 -33.8513 92 -34.1824 93 -34.1679 94 -35.5602
E-fermi : 4.4519 XC(G=0): -9.0616 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2875 2.00000
2 -18.1578 2.00000
3 -18.0045 2.00000
4 -17.7253 2.00000
5 -17.6304 2.00000
6 -17.5981 2.00000
7 -17.4536 2.00000
8 -17.3880 2.00000
9 -17.3088 2.00000
10 -17.2283 2.00000
11 -17.1712 2.00000
12 -17.0481 2.00000
13 -17.0240 2.00000
14 -16.9395 2.00000
15 -16.8691 2.00000
16 -16.8068 2.00000
17 -16.7553 2.00000
18 -16.7411 2.00000
19 -16.6877 2.00000
20 -16.6374 2.00000
21 -16.5706 2.00000
22 -16.5684 2.00000
23 -16.5064 2.00000
24 -16.4017 2.00000
25 -16.3726 2.00000
26 -16.3176 2.00000
27 -16.2722 2.00000
28 -16.2320 2.00000
29 -16.2075 2.00000
30 -16.1373 2.00000
31 -15.8745 2.00000
32 -13.9611 2.00000
33 -13.5201 2.00000
34 -13.3856 2.00000
35 -13.2310 2.00000
36 -12.9908 2.00000
37 -12.9617 2.00000
38 -12.7007 2.00000
39 -12.6483 2.00000
40 -9.9952 2.00000
41 -9.9303 2.00000
42 -9.5978 2.00000
43 -9.4621 2.00000
44 -9.2408 2.00000
45 -9.1244 2.00000
46 -8.5241 2.00000
47 -7.5930 2.00000
48 -7.3042 2.00000
49 -7.0644 2.00000
50 -6.8548 2.00000
51 -6.7549 2.00000
52 -6.6586 2.00000
53 -6.6421 2.00000
54 -6.5128 2.00000
55 -6.3773 2.00000
56 -6.2760 2.00000
57 -6.0938 2.00000
58 -5.8289 2.00000
59 -5.7580 2.00000
60 -5.5985 2.00000
61 -5.4862 2.00000
62 -5.4325 2.00000
63 -5.2114 2.00000
64 -4.9920 2.00000
65 -4.9423 2.00000
66 -4.8704 2.00000
67 -4.8300 2.00000
68 -4.7241 2.00000
69 -4.6519 2.00000
70 -4.5208 2.00000
71 -4.4916 2.00000
72 -4.4264 2.00000
73 -4.3669 2.00000
74 -4.2483 2.00000
75 -4.1671 2.00000
76 -4.1131 2.00000
77 -4.0339 2.00000
78 -3.9363 2.00000
79 -3.8430 2.00000
80 -3.7684 2.00000
81 -3.7487 2.00000
82 -3.7056 2.00000
83 -3.6189 2.00000
84 -3.5958 2.00000
85 -3.5603 2.00000
86 -3.5149 2.00000
87 -3.4121 2.00000
88 -3.3802 2.00000
89 -3.3233 2.00000
90 -3.3002 2.00000
91 -3.1896 2.00000
92 -3.1070 2.00000
93 -3.0839 2.00000
94 -2.9670 2.00000
95 -2.9103 2.00000
96 -2.8643 2.00000
97 -2.7692 2.00000
98 -2.7449 2.00000
99 -2.6793 2.00000
100 -2.6337 2.00000
101 -2.6163 2.00000
102 -2.5374 2.00000
103 -2.4437 2.00000
104 -2.4178 2.00000
105 -2.3626 2.00000
106 -2.2760 2.00000
107 -2.2552 2.00000
108 -2.1878 2.00000
109 -2.1068 2.00000
110 -2.0813 2.00000
111 -2.0633 2.00000
112 -1.8978 2.00000
113 -1.8413 2.00000
114 -1.8145 2.00000
115 -1.7581 2.00000
116 -1.7435 2.00000
117 -1.6771 2.00000
118 -1.6228 2.00000
119 -1.6042 2.00000
120 -1.5141 2.00000
121 -1.4694 2.00000
122 -1.3906 2.00000
123 -1.3679 2.00000
124 -1.3250 2.00000
125 -1.2828 2.00000
126 -1.2556 2.00000
127 -1.2450 2.00000
128 -1.1651 2.00000
129 -1.0563 2.00000
130 -1.0324 2.00000
131 -0.9975 2.00000
132 -0.9829 2.00000
133 -0.9619 2.00000
134 -0.9046 2.00000
135 -0.8431 2.00000
136 -0.7821 2.00000
137 -0.7500 2.00000
138 -0.7372 2.00000
139 -0.6777 2.00000
140 -0.6414 2.00000
141 -0.6029 2.00000
142 -0.5517 2.00000
143 -0.4989 2.00000
144 -0.4804 2.00000
145 -0.4549 2.00000
146 -0.4235 2.00000
147 -0.3865 2.00000
148 -0.3552 2.00000
149 -0.3245 2.00000
150 -0.2994 2.00000
151 -0.2890 2.00000
152 -0.2226 2.00000
153 -0.2172 2.00000
154 -0.1429 2.00000
155 -0.0901 2.00000
156 -0.0040 2.00000
157 0.0015 2.00000
158 0.0227 2.00000
159 0.1168 2.00000
160 0.1643 2.00000
161 0.2112 2.00000
162 0.2273 2.00000
163 0.2672 2.00000
164 0.2902 2.00000
165 0.3738 2.00000
166 0.4030 2.00000
167 0.5089 2.00000
168 0.5282 2.00000
169 0.5401 2.00000
170 0.6066 2.00000
171 0.6491 2.00000
172 0.6764 2.00000
173 0.7939 2.00000
174 0.8598 2.00000
175 0.9275 2.00000
176 0.9697 2.00000
177 1.0476 2.00000
178 1.1661 2.00000
179 1.2254 2.00000
180 1.3224 2.00000
181 1.4793 2.00000
182 1.5740 2.00000
183 1.6694 2.00000
184 1.8461 2.00000
185 1.9152 2.00000
186 2.2960 2.00000
187 2.7090 2.00000
188 2.8736 2.00000
189 3.6147 2.00000
190 4.4559 0.96624
191 5.1318 -0.00002
192 5.9607 -0.00000
193 6.1634 -0.00000
194 6.6453 -0.00000
195 7.0749 -0.00000
196 7.0967 -0.00000
197 7.1443 -0.00000
198 7.3911 -0.00000
199 7.5013 -0.00000
200 7.5681 -0.00000
201 7.9164 -0.00000
202 7.9814 -0.00000
203 8.0885 -0.00000
204 8.1324 -0.00000
205 8.2503 -0.00000
206 8.2794 -0.00000
207 8.3970 -0.00000
208 8.4402 -0.00000
209 8.5404 -0.00000
210 8.6273 -0.00000
211 8.7438 -0.00000
212 8.7711 -0.00000
213 8.8067 -0.00000
214 8.9226 -0.00000
215 8.9710 -0.00000
216 9.0008 -0.00000
217 9.0200 -0.00000
218 9.0908 -0.00000
219 9.1955 -0.00000
220 9.2651 -0.00000
221 9.3055 -0.00000
222 9.3985 -0.00000
223 9.4806 -0.00000
224 9.4915 -0.00000
225 9.5631 -0.00000
226 9.6409 -0.00000
227 9.6793 -0.00000
228 9.7208 -0.00000
229 9.8970 0.00000
230 9.9401 0.00000
231 9.9949 0.00000
232 10.0302 0.00000
233 10.0564 0.00000
234 10.1318 0.00000
235 10.1521 0.00000
236 10.2246 0.00000
237 10.3044 0.00000
238 10.3651 0.00000
239 10.3866 0.00000
240 10.4400 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2666 2.00000
2 -18.1812 2.00000
3 -18.0055 2.00000
4 -17.7150 2.00000
5 -17.6702 2.00000
6 -17.5934 2.00000
7 -17.4103 2.00000
8 -17.3874 2.00000
9 -17.2920 2.00000
10 -17.2296 2.00000
11 -17.2072 2.00000
12 -17.0572 2.00000
13 -17.0111 2.00000
14 -16.9113 2.00000
15 -16.8986 2.00000
16 -16.7972 2.00000
17 -16.7577 2.00000
18 -16.7382 2.00000
19 -16.6913 2.00000
20 -16.6488 2.00000
21 -16.5804 2.00000
22 -16.5272 2.00000
23 -16.5080 2.00000
24 -16.4360 2.00000
25 -16.3902 2.00000
26 -16.2980 2.00000
27 -16.2595 2.00000
28 -16.2281 2.00000
29 -16.2042 2.00000
30 -16.1430 2.00000
31 -15.8753 2.00000
32 -13.9622 2.00000
33 -13.5196 2.00000
34 -13.3819 2.00000
35 -13.2305 2.00000
36 -12.9981 2.00000
37 -12.9619 2.00000
38 -12.6998 2.00000
39 -12.6481 2.00000
40 -9.9997 2.00000
41 -9.9318 2.00000
42 -9.5962 2.00000
43 -9.4540 2.00000
44 -9.2169 2.00000
45 -9.1560 2.00000
46 -8.5099 2.00000
47 -7.5378 2.00000
48 -7.3260 2.00000
49 -7.1117 2.00000
50 -6.8942 2.00000
51 -6.7254 2.00000
52 -6.6715 2.00000
53 -6.6147 2.00000
54 -6.4616 2.00000
55 -6.3165 2.00000
56 -6.2290 2.00000
57 -6.2182 2.00000
58 -5.9169 2.00000
59 -5.8000 2.00000
60 -5.6346 2.00000
61 -5.4156 2.00000
62 -5.3597 2.00000
63 -5.3410 2.00000
64 -5.0599 2.00000
65 -4.9350 2.00000
66 -4.8820 2.00000
67 -4.7338 2.00000
68 -4.6721 2.00000
69 -4.6197 2.00000
70 -4.5692 2.00000
71 -4.4793 2.00000
72 -4.3867 2.00000
73 -4.3266 2.00000
74 -4.2167 2.00000
75 -4.1007 2.00000
76 -4.0935 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.804 26.237 0.012 0.013 -0.002 0.023 0.025 -0.004
26.237 36.614 0.017 0.018 -0.003 0.032 0.035 -0.006
0.012 0.017 4.233 -0.002 -0.001 7.891 -0.004 -0.002
0.013 0.018 -0.002 4.225 0.003 -0.004 7.877 0.005
-0.002 -0.003 -0.001 0.003 4.230 -0.002 0.005 7.885
0.023 0.032 7.891 -0.004 -0.002 14.721 -0.008 -0.003
0.025 0.035 -0.004 7.877 0.005 -0.008 14.695 0.009
-0.004 -0.006 -0.002 0.005 7.885 -0.003 0.009 14.710
total augmentation occupancy for first ion, spin component: 1
8.972 -4.432 0.463 2.921 0.428 -0.208 -1.050 -0.208
-4.432 2.529 -0.444 -2.088 -0.281 0.177 0.655 0.137
0.463 -0.444 2.850 1.200 1.792 -0.845 -0.386 -0.642
2.921 -2.088 1.200 4.377 -0.087 -0.396 -1.205 -0.062
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-1.050 0.655 -0.386 -1.205 -0.064 0.130 0.366 0.046
-0.208 0.137 -0.642 -0.062 -1.551 0.230 0.046 0.499
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4071.86391 -4125.97377 -3716.93005 306.59369 -340.35178 228.86618
Hartree 2713.61871 2555.87199 2826.21905 -16.53156 -230.35627 62.55635
E(xc) -1641.86088 -1641.41599 -1641.73904 0.21077 -0.47556 0.56044
Local -3907.32368 -3647.63070 -4327.85676 -265.47827 561.33020 -268.17618
n-local -104.71607 -102.24995 -99.71266 13.78895 -2.06095 -1.03623
augment 90.63235 89.07752 86.33051 -2.82496 -0.64246 -1.02614
Kinetic 6448.85008 6398.08805 6397.68020 -44.98009 11.01552 -29.87088
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.7142684 3.1448165 1.3689239 -9.2214605 -1.5412931 -8.1264611
in kB 7.2018448 4.8042408 2.0912635 -14.0873455 -2.3545868 -12.4145481
external PRESSURE = 4.6991164 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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0.593E+01 -.295E+02 0.658E+01 -.412E+01 0.350E+02 -.607E+01 -.188E+01 -.545E+01 -.547E+00 -.855E-04 -.763E-03 -.810E-03
-.146E+02 -.816E+01 -.359E+02 0.167E+02 0.904E+01 0.409E+02 -.206E+01 -.921E+00 -.496E+01 -.277E-03 0.140E-03 0.107E-04
-.361E+02 0.237E+02 -.122E+02 0.405E+02 -.260E+02 0.144E+02 -.430E+01 0.233E+01 -.226E+01 -.165E-03 -.448E-03 0.163E-03
-.293E+02 -.202E+02 -.106E+02 0.336E+02 0.233E+02 0.119E+02 -.432E+01 -.313E+01 -.126E+01 -.433E-03 0.270E-03 0.718E-03
-.377E+02 0.160E+02 0.883E+01 0.426E+02 -.176E+02 -.912E+01 -.487E+01 0.160E+01 0.238E+00 -.354E-03 0.176E-04 -.216E-03
0.234E+02 -.136E+02 -.407E+02 -.261E+02 0.146E+02 0.457E+02 0.269E+01 -.104E+01 -.483E+01 0.905E-03 0.536E-03 0.140E-02
0.117E+02 0.323E+02 -.186E+02 -.135E+02 -.367E+02 0.215E+02 0.186E+01 0.439E+01 -.285E+01 -.820E-03 0.709E-03 0.222E-03
0.457E+02 -.117E+02 0.359E+02 -.500E+02 0.119E+02 -.389E+02 0.428E+01 -.196E+00 0.294E+01 0.628E-03 -.509E-03 0.130E-03
0.123E+01 -.453E+02 0.158E+02 -.353E+01 0.501E+02 -.175E+02 0.235E+01 -.477E+01 0.170E+01 -.537E-03 0.629E-03 -.736E-03
0.164E+02 0.374E+02 0.277E+02 -.186E+02 -.409E+02 -.311E+02 0.222E+01 0.353E+01 0.339E+01 -.107E-03 -.179E-03 0.121E-02
0.201E+02 -.572E+02 -.483E+02 -.217E+02 0.625E+02 0.526E+02 0.158E+01 -.524E+01 -.432E+01 0.217E-03 0.110E-03 -.977E-03
-----------------------------------------------------------------------------------------------
0.569E+02 -.131E+03 -.292E+02 -.199E-12 0.611E-12 0.249E-12 -.569E+02 0.131E+03 0.292E+02 -.287E-01 -.454E-02 0.455E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10253 6.59828 8.47496 -0.104845 -0.127745 0.057160
7.98179 5.48018 8.32221 0.045253 0.031921 0.053651
3.64227 4.52422 -0.02062 -0.018322 0.104804 -0.069414
2.08379 8.26728 2.63462 0.018435 -0.024449 -0.092094
6.90908 8.37379 0.31384 -0.017262 0.043290 0.003453
6.26109 5.49156 6.81216 -0.034487 -0.028590 -0.043150
2.15277 1.27093 5.16144 -0.048169 -0.069875 -0.004462
5.33591 4.61349 2.65274 -0.084556 0.021183 -0.045583
5.44278 1.06585 9.45289 0.095748 0.006807 0.010174
0.14203 4.84831 5.46288 -0.057373 0.004827 0.115275
4.40916 0.08816 6.92160 -0.047457 -0.014532 -0.125602
2.26618 2.46263 9.85789 -0.034311 0.019176 0.046817
10.01866 1.14934 8.96685 -0.091159 0.000780 0.058983
8.61734 8.85028 4.20994 0.049691 0.138718 0.008418
5.99307 1.71741 2.15245 -0.046468 0.038936 0.051039
9.96924 7.04474 0.66906 0.023729 -0.000974 -0.088797
8.78171 3.46878 7.44285 -0.030162 0.050166 -0.081924
6.16458 2.54263 7.04095 -0.020430 0.064019 0.041360
1.40936 2.11693 2.36342 -0.037046 0.035438 0.090402
5.86763 8.18701 5.44531 -0.004456 0.032099 -0.002403
0.23604 9.51502 6.52236 0.000363 -0.036031 0.048498
5.01577 9.01225 2.64123 -0.023591 -0.038120 0.052359
0.23634 6.94699 7.74895 0.017481 0.066921 -0.006508
8.32980 5.88187 3.16051 -0.017434 0.161025 0.080076
9.23153 1.28167 1.82957 0.106167 -0.128967 0.056345
6.06710 7.38746 9.46930 -0.027170 0.049166 0.055654
4.88985 4.60491 1.04335 0.104222 -0.024169 -0.007987
2.03543 1.09875 3.53450 0.029584 0.044982 -0.087797
2.31926 1.56678 1.07239 -0.006929 -0.013347 0.012832
3.70016 3.07023 9.24950 0.131194 -0.022296 -0.083491
5.55390 4.00467 6.62332 -0.029170 -0.111391 0.002876
6.09428 8.21041 1.73090 0.007057 -0.032278 0.006566
6.22868 6.59628 5.57190 -0.044027 -0.045260 0.015217
4.21460 0.41165 8.51967 -0.013213 0.030447 0.081289
5.09816 1.59534 0.78446 -0.036931 0.026049 -0.001482
8.25483 7.49103 3.41438 -0.008956 -0.284659 -0.081657
6.15729 2.32052 8.65310 -0.088827 0.024524 -0.030975
5.38930 1.28957 6.35302 0.034651 0.074566 -0.009970
0.50447 6.59500 9.35236 -0.042180 -0.009858 0.011119
1.44817 1.53894 8.78668 0.005065 -0.007121 -0.033964
1.36099 4.43862 4.46590 0.014041 0.051086 -0.023692
8.76313 6.90240 7.63087 0.041781 0.006117 -0.006557
1.07216 7.90112 1.36090 -0.051190 -0.071490 0.012388
7.72307 2.48915 6.58164 -0.035453 0.059393 0.021538
9.24107 2.57720 8.74845 0.050970 0.021010 0.113502
6.82834 5.29957 2.85225 0.039650 -0.039555 -0.048129
4.87531 8.35076 4.14522 0.018581 -0.038122 -0.102203
5.01685 8.68637 6.81071 0.067325 -0.039419 0.006476
9.84080 8.56299 5.28014 -0.054445 0.005868 -0.036826
3.52330 8.87251 1.96631 0.050384 -0.009939 0.034799
5.68604 0.31638 2.93525 -0.034703 -0.028196 -0.012027
0.76451 5.85625 6.61678 0.040972 -0.025031 -0.086659
9.99155 3.49607 6.32325 0.069837 -0.004312 -0.029296
9.01628 5.26038 4.54910 0.025276 0.046526 -0.008283
2.78186 2.77340 5.44220 0.055548 0.043270 -0.056656
9.70207 0.64821 0.35248 -0.021043 0.061145 -0.020623
3.71337 5.99978 9.23825 0.014915 -0.079839 0.049554
8.61689 8.10460 0.43341 0.030329 -0.061014 0.024807
3.16922 0.03987 5.77332 -0.071888 0.055124 0.061925
1.20577 8.36194 7.38548 0.011550 -0.075140 0.019866
5.39488 2.97068 3.14050 0.030067 -0.031695 -0.012504
7.66509 2.00798 1.67774 -0.074619 0.092831 -0.013632
0.68733 0.89209 5.90163 0.110533 0.122968 0.020524
3.69381 5.01484 4.88136 0.059426 -0.065526 0.015592
6.76081 9.97136 9.58698 0.015898 -0.022924 -0.048620
9.30808 0.06763 3.19875 0.030418 0.008852 -0.009174
1.83161 4.17391 0.23738 -0.071160 0.145197 -0.071141
9.26983 10.04281 7.86306 -0.022845 -0.036734 -0.005403
3.97006 5.53352 3.53927 0.032730 -0.066097 -0.092294
7.22277 9.36967 5.27142 -0.058227 -0.011365 0.038837
9.45203 5.57693 1.71076 0.039118 0.004385 -0.037284
2.61031 4.03591 4.93171 -0.054638 -0.135501 0.068383
2.78852 6.41734 9.11165 -0.047342 0.065129 -0.075980
9.02500 9.04937 0.33261 0.009040 0.042506 0.004802
3.18706 9.35787 5.19291 0.002468 -0.015566 -0.018622
1.99794 8.03308 6.82246 -0.009360 0.030194 0.040345
5.05967 2.74037 4.07790 0.042200 0.008244 -0.065748
7.67120 2.72977 0.93964 -0.035732 -0.066676 0.073267
-0.01401 1.63179 5.98099 0.043603 0.009254 0.018865
6.91493 9.62416 8.55353 0.030637 0.024560 0.020079
9.40429 0.79634 4.03183 0.022046 0.007351 0.045324
1.34811 4.73613 9.58518 -0.041449 -0.019784 0.162417
8.39948 0.42036 7.47548 -0.026837 0.059468 -0.029229
4.32159 6.55973 3.63355 -0.065113 0.059097 -0.037945
7.63309 9.55106 6.26695 -0.011649 -0.035064 0.018008
0.17847 5.10547 2.15645 0.023018 -0.008907 0.006915
7.62615 0.43368 9.83365 -0.010220 -0.032937 -0.015767
0.19777 9.87511 3.12484 0.004931 -0.007874 -0.051997
1.31415 4.36933 1.16768 -0.018098 -0.065987 0.122000
8.91468 9.18219 8.43527 0.019675 0.003046 0.026371
3.06164 5.57151 2.89721 0.050027 -0.016592 -0.073717
6.75602 0.13994 4.93448 0.047924 -0.005042 -0.030462
8.99726 4.84574 1.02267 0.021850 -0.022586 0.026850
3.44201 5.78962 5.50192 -0.004466 0.056112 0.004733
-----------------------------------------------------------------------------------
total drift: 0.028028 0.001576 -0.001427
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.7043962064 eV
energy without entropy= -629.6487089288 energy(sigma->0) = -629.68583378
d Force = 0.2382242E-02[ 0.227E-03, 0.454E-02] d Energy = 0.2449438E-02-0.672E-04
d Force = 0.3197908E+01[ 0.321E+01, 0.318E+01] d Ewald = 0.3197911E+01-0.301E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.6242746E-02 (-0.1390224E+01)
number of electron 379.0000034 magnetization
augmentation part 18.6797595 magnetization
free energy = -0.629698158601E+03 energy without entropy= -0.629642470635E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 2) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) :-0.2549715E-01 (-0.2950831E-01)
number of electron 379.0000034 magnetization
augmentation part 18.6817157 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8606
0.8606
free energy = -0.629723655755E+03 energy without entropy= -0.629667972316E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 3) ---------------------------------------
eigenvalue-minimisations : 4592
total energy-change (2. order) : 0.2004188E-02 (-0.5450865E-03)
number of electron 379.0000034 magnetization
augmentation part 18.6803003 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4835
1.0132 1.9538
free energy = -0.629721651567E+03 energy without entropy= -0.629665966342E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 4) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.8315081E-03 (-0.5730074E-03)
number of electron 379.0000034 magnetization
augmentation part 18.6781519 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2805
2.1052 0.9604 0.7759
free energy = -0.629720820059E+03 energy without entropy= -0.629665129513E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 5) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) :-0.3782071E-04 (-0.1396650E-03)
number of electron 379.0000034 magnetization
augmentation part 18.6786452 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2339
2.2936 0.8661 0.8879 0.8879
free energy = -0.629720857880E+03 energy without entropy= -0.629665168197E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 6) ---------------------------------------
eigenvalue-minimisations : 4432
total energy-change (2. order) : 0.2325010E-04 (-0.3802136E-04)
number of electron 379.0000034 magnetization
augmentation part 18.6789560 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2519
2.2983 1.0201 1.0201 0.9606 0.9606
free energy = -0.629720834630E+03 energy without entropy= -0.629665146069E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 7) ---------------------------------------
eigenvalue-minimisations : 3464
total energy-change (2. order) : 0.7161059E-05 (-0.3882402E-05)
number of electron 379.0000034 magnetization
augmentation part 18.6789560 magnetization
free energy = -0.629720827469E+03 energy without entropy= -0.629665138850E+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 -86.7491 2 -84.7557 3 -86.5073 4 -86.1189 5 -86.4598
6 -86.2646 7 -86.3733 8 -86.2629 9 -86.4816 10 -86.9834
11 -87.0773 12 -86.2849 13 -86.4852 14 -85.8844 15 -86.5794
16 -86.5301 17 -86.1649 18 -86.7362 19 -85.8354 20 -86.7793
21 -85.8635 22 -87.0725 23 -86.6921 24 -86.6041 25 -86.1920
26 -73.0544 27 -72.7165 28 -72.6374 29 -72.3435 30 -72.3030
31 -72.8712 32 -72.7449 33 -73.0555 34 -72.9037 35 -72.5365
36 -72.5155 37 -72.5262 38 -72.9858 39 -72.6471 40 -72.6749
41 -72.9091 42 -72.1448 43 -72.6665 44 -72.5323 45 -72.5258
46 -72.6257 47 -73.0718 48 -73.3354 49 -72.2076 50 -72.7296
51 -72.8896 52 -72.7989 53 -72.6754 54 -72.8453 55 -73.0529
56 -72.9016 57 -65.3431 58 -64.8406 59 -65.1010 60 -64.8068
61 -64.7742 62 -65.2092 63 -64.6229 64 -64.8159 65 -49.9421
66 -50.1822 67 -49.9146 68 -49.9571 69 -50.8073 70 -49.9340
71 -50.1602 72 -30.4405 73 -36.1788 74 -35.6365 75 -36.1090
76 -35.8394 77 -35.7080 78 -36.0073 79 -35.5968 80 -34.4531
81 -34.4668 82 -34.1279 83 -34.4392 84 -34.0877 85 -34.4400
86 -34.3425 87 -34.3401 88 -34.3908 89 -34.2329 90 -34.2557
91 -33.8621 92 -34.1993 93 -34.1505 94 -35.5035
E-fermi : 4.4528 XC(G=0): -9.0621 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2832 2.00000
2 -18.1530 2.00000
3 -18.0042 2.00000
4 -17.7194 2.00000
5 -17.6322 2.00000
6 -17.5911 2.00000
7 -17.4497 2.00000
8 -17.3730 2.00000
9 -17.3016 2.00000
10 -17.2276 2.00000
11 -17.1638 2.00000
12 -17.0426 2.00000
13 -17.0212 2.00000
14 -16.9263 2.00000
15 -16.8641 2.00000
16 -16.8026 2.00000
17 -16.7556 2.00000
18 -16.7419 2.00000
19 -16.6835 2.00000
20 -16.6382 2.00000
21 -16.5717 2.00000
22 -16.5599 2.00000
23 -16.5018 2.00000
24 -16.3960 2.00000
25 -16.3628 2.00000
26 -16.3101 2.00000
27 -16.2676 2.00000
28 -16.2277 2.00000
29 -16.2031 2.00000
30 -16.1204 2.00000
31 -15.8770 2.00000
32 -13.9215 2.00000
33 -13.5445 2.00000
34 -13.3943 2.00000
35 -13.2255 2.00000
36 -12.9879 2.00000
37 -12.9709 2.00000
38 -12.7026 2.00000
39 -12.6608 2.00000
40 -10.0130 2.00000
41 -9.9505 2.00000
42 -9.5821 2.00000
43 -9.4787 2.00000
44 -9.2481 2.00000
45 -9.1160 2.00000
46 -8.5174 2.00000
47 -7.5897 2.00000
48 -7.2984 2.00000
49 -7.0601 2.00000
50 -6.8506 2.00000
51 -6.7473 2.00000
52 -6.6516 2.00000
53 -6.6422 2.00000
54 -6.5074 2.00000
55 -6.3741 2.00000
56 -6.2736 2.00000
57 -6.0831 2.00000
58 -5.8187 2.00000
59 -5.7567 2.00000
60 -5.5962 2.00000
61 -5.4886 2.00000
62 -5.4370 2.00000
63 -5.2115 2.00000
64 -4.9874 2.00000
65 -4.9415 2.00000
66 -4.8705 2.00000
67 -4.8237 2.00000
68 -4.7203 2.00000
69 -4.6466 2.00000
70 -4.5212 2.00000
71 -4.4939 2.00000
72 -4.4245 2.00000
73 -4.3610 2.00000
74 -4.2435 2.00000
75 -4.1637 2.00000
76 -4.1161 2.00000
77 -4.0362 2.00000
78 -3.9368 2.00000
79 -3.8454 2.00000
80 -3.7655 2.00000
81 -3.7460 2.00000
82 -3.7017 2.00000
83 -3.6211 2.00000
84 -3.5971 2.00000
85 -3.5522 2.00000
86 -3.5133 2.00000
87 -3.4081 2.00000
88 -3.3755 2.00000
89 -3.3159 2.00000
90 -3.2966 2.00000
91 -3.1890 2.00000
92 -3.1019 2.00000
93 -3.0833 2.00000
94 -2.9668 2.00000
95 -2.9116 2.00000
96 -2.8679 2.00000
97 -2.7676 2.00000
98 -2.7375 2.00000
99 -2.6807 2.00000
100 -2.6368 2.00000
101 -2.6178 2.00000
102 -2.5361 2.00000
103 -2.4454 2.00000
104 -2.4179 2.00000
105 -2.3655 2.00000
106 -2.2783 2.00000
107 -2.2539 2.00000
108 -2.1867 2.00000
109 -2.1062 2.00000
110 -2.0830 2.00000
111 -2.0602 2.00000
112 -1.8941 2.00000
113 -1.8437 2.00000
114 -1.8103 2.00000
115 -1.7624 2.00000
116 -1.7369 2.00000
117 -1.6787 2.00000
118 -1.6212 2.00000
119 -1.6021 2.00000
120 -1.5134 2.00000
121 -1.4678 2.00000
122 -1.3943 2.00000
123 -1.3705 2.00000
124 -1.3246 2.00000
125 -1.2853 2.00000
126 -1.2573 2.00000
127 -1.2426 2.00000
128 -1.1665 2.00000
129 -1.0548 2.00000
130 -1.0326 2.00000
131 -0.9946 2.00000
132 -0.9851 2.00000
133 -0.9602 2.00000
134 -0.9046 2.00000
135 -0.8378 2.00000
136 -0.7810 2.00000
137 -0.7463 2.00000
138 -0.7351 2.00000
139 -0.6792 2.00000
140 -0.6386 2.00000
141 -0.5987 2.00000
142 -0.5473 2.00000
143 -0.5002 2.00000
144 -0.4797 2.00000
145 -0.4495 2.00000
146 -0.4284 2.00000
147 -0.3845 2.00000
148 -0.3479 2.00000
149 -0.3178 2.00000
150 -0.2931 2.00000
151 -0.2854 2.00000
152 -0.2221 2.00000
153 -0.2156 2.00000
154 -0.1355 2.00000
155 -0.0874 2.00000
156 -0.0080 2.00000
157 0.0081 2.00000
158 0.0260 2.00000
159 0.1164 2.00000
160 0.1633 2.00000
161 0.2147 2.00000
162 0.2256 2.00000
163 0.2731 2.00000
164 0.2892 2.00000
165 0.3714 2.00000
166 0.4022 2.00000
167 0.5078 2.00000
168 0.5310 2.00000
169 0.5399 2.00000
170 0.6064 2.00000
171 0.6480 2.00000
172 0.6799 2.00000
173 0.7886 2.00000
174 0.8593 2.00000
175 0.9298 2.00000
176 0.9682 2.00000
177 1.0367 2.00000
178 1.1620 2.00000
179 1.2139 2.00000
180 1.3278 2.00000
181 1.4745 2.00000
182 1.5667 2.00000
183 1.6625 2.00000
184 1.8488 2.00000
185 1.9026 2.00000
186 2.2899 2.00000
187 2.7128 2.00000
188 2.8786 2.00000
189 3.6187 2.00000
190 4.4571 0.96411
191 5.1267 -0.00002
192 5.9455 -0.00000
193 6.1670 -0.00000
194 6.6437 -0.00000
195 7.0704 -0.00000
196 7.0990 -0.00000
197 7.1408 -0.00000
198 7.3900 -0.00000
199 7.4990 -0.00000
200 7.5673 -0.00000
201 7.9234 -0.00000
202 7.9747 -0.00000
203 8.0882 -0.00000
204 8.1329 -0.00000
205 8.2437 -0.00000
206 8.2815 -0.00000
207 8.3972 -0.00000
208 8.4407 -0.00000
209 8.5359 -0.00000
210 8.6231 -0.00000
211 8.7432 -0.00000
212 8.7748 -0.00000
213 8.8058 -0.00000
214 8.9162 -0.00000
215 8.9677 -0.00000
216 8.9982 -0.00000
217 9.0271 -0.00000
218 9.0861 -0.00000
219 9.1926 -0.00000
220 9.2667 -0.00000
221 9.3003 -0.00000
222 9.3928 -0.00000
223 9.4730 -0.00000
224 9.4885 -0.00000
225 9.5574 -0.00000
226 9.6402 -0.00000
227 9.6725 -0.00000
228 9.7162 -0.00000
229 9.8921 0.00000
230 9.9362 0.00000
231 9.9933 0.00000
232 10.0286 0.00000
233 10.0557 0.00000
234 10.1263 0.00000
235 10.1507 0.00000
236 10.2231 0.00000
237 10.3081 0.00000
238 10.3726 0.00000
239 10.3851 0.00000
240 10.4439 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2622 2.00000
2 -18.1765 2.00000
3 -18.0061 2.00000
4 -17.7062 2.00000
5 -17.6647 2.00000
6 -17.5953 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 -4085.97386 -4120.66089 -3715.83806 303.82689 -351.86022 225.22784
Hartree 2703.97980 2558.64805 2825.83288 -16.78188 -235.21761 61.00480
E(xc) -1641.76967 -1641.31524 -1641.63306 0.21998 -0.47357 0.56264
Local -3884.22903 -3655.43816 -4328.36516 -262.86572 576.79809 -263.15827
n-local -104.75052 -102.03264 -99.66740 13.51831 -2.31164 -1.20239
augment 90.61117 89.01881 86.27784 -2.79884 -0.60456 -1.00159
Kinetic 6449.09556 6397.16935 6396.92454 -44.50585 11.54205 -29.62428
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.3411077 2.7669539 0.9092460 -9.3871105 -2.1274755 -8.1912459
in kB 6.6317786 4.2269916 1.3890276 -14.3404041 -3.2500799 -12.5135180
external PRESSURE = 4.0825993 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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-.267E+02 -.371E+02 0.653E+00 0.294E+02 0.432E+02 -.125E+01 -.270E+01 -.615E+01 0.609E+00 0.107E-03 0.753E-03 -.106E-05
0.164E+02 0.607E+02 0.347E+02 -.162E+02 -.664E+02 -.387E+02 -.152E+00 0.576E+01 0.406E+01 -.235E-03 -.341E-04 0.899E-04
-.609E+02 0.253E+02 0.279E+02 0.664E+02 -.274E+02 -.316E+02 -.544E+01 0.211E+01 0.373E+01 0.200E-03 0.113E-02 -.628E-03
0.117E+02 0.114E+02 -.507E+02 -.140E+02 -.130E+02 0.572E+02 0.230E+01 0.157E+01 -.655E+01 -.249E-03 -.997E-03 0.524E-03
-.135E+02 -.603E+02 0.351E+02 0.136E+02 0.652E+02 -.401E+02 -.114E+00 -.485E+01 0.494E+01 -.176E-04 -.128E-02 0.884E-04
0.420E+02 -.319E+02 0.105E+02 -.468E+02 0.371E+02 -.100E+02 0.475E+01 -.522E+01 -.494E+00 0.558E-04 -.103E-02 -.309E-03
-.839E+01 0.202E+02 0.397E+02 0.919E+01 -.218E+02 -.447E+02 -.758E+00 0.169E+01 0.498E+01 0.150E-03 0.132E-03 -.656E-03
0.519E+01 -.409E+02 -.213E+02 -.463E+01 0.443E+02 0.252E+02 -.549E+00 -.337E+01 -.390E+01 0.118E-03 -.529E-03 0.899E-03
0.214E+02 -.170E+02 0.245E+02 -.241E+02 0.199E+02 -.283E+02 0.258E+01 -.285E+01 0.392E+01 0.268E-03 0.834E-03 -.191E-03
0.317E+02 -.105E+02 0.175E+02 -.361E+02 0.133E+02 -.194E+02 0.434E+01 -.273E+01 0.194E+01 0.744E-04 -.583E-03 -.650E-03
0.646E+01 -.295E+02 0.674E+01 -.472E+01 0.349E+02 -.624E+01 -.180E+01 -.545E+01 -.521E+00 -.411E-03 0.119E-02 0.518E-04
-.146E+02 -.817E+01 -.359E+02 0.167E+02 0.905E+01 0.409E+02 -.207E+01 -.908E+00 -.496E+01 0.250E-03 0.274E-03 0.224E-03
-.362E+02 0.233E+02 -.123E+02 0.406E+02 -.256E+02 0.146E+02 -.432E+01 0.229E+01 -.228E+01 0.161E-03 0.232E-03 0.654E-04
-.293E+02 -.202E+02 -.107E+02 0.336E+02 0.233E+02 0.119E+02 -.433E+01 -.314E+01 -.126E+01 0.160E-03 -.552E-03 -.587E-03
-.378E+02 0.161E+02 0.884E+01 0.427E+02 -.177E+02 -.915E+01 -.486E+01 0.161E+01 0.251E+00 -.925E-04 -.655E-04 0.711E-03
0.228E+02 -.133E+02 -.408E+02 -.253E+02 0.142E+02 0.456E+02 0.258E+01 -.972E+00 -.483E+01 0.553E-03 0.310E-03 0.502E-03
0.116E+02 0.324E+02 -.187E+02 -.135E+02 -.368E+02 0.217E+02 0.186E+01 0.440E+01 -.288E+01 -.211E-03 0.515E-03 -.877E-03
0.458E+02 -.115E+02 0.358E+02 -.500E+02 0.116E+02 -.389E+02 0.428E+01 -.160E+00 0.297E+01 0.108E-03 0.626E-03 0.469E-03
0.108E+01 -.454E+02 0.157E+02 -.338E+01 0.502E+02 -.175E+02 0.233E+01 -.479E+01 0.170E+01 0.801E-05 0.193E-05 0.334E-03
0.162E+02 0.375E+02 0.275E+02 -.184E+02 -.411E+02 -.309E+02 0.219E+01 0.357E+01 0.338E+01 0.526E-03 0.428E-03 0.119E-03
0.201E+02 -.571E+02 -.478E+02 -.217E+02 0.622E+02 0.519E+02 0.156E+01 -.519E+01 -.424E+01 -.133E-03 0.137E-02 0.298E-03
-----------------------------------------------------------------------------------------------
0.554E+02 -.131E+03 -.290E+02 0.142E-12 0.711E-14 -.142E-13 -.554E+02 0.131E+03 0.289E+02 -.233E-02 -.218E-01 -.547E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10249 6.60034 8.47129 -0.044530 -0.048817 0.130442
7.98277 5.48745 8.32215 0.047226 -0.005944 0.051885
3.64618 4.52715 -0.02594 0.062856 -0.010874 -0.007330
2.07968 8.26732 2.62746 0.001410 -0.034537 -0.154909
6.90768 8.37467 0.31720 0.021228 -0.045706 -0.009666
6.25881 5.49230 6.81400 0.018659 -0.040915 -0.054832
2.15349 1.27073 5.16614 -0.010577 0.077475 -0.061911
5.33664 4.61524 2.65048 0.041982 0.029832 -0.084585
5.44538 1.06295 9.45484 0.017257 0.045234 0.042840
0.14218 4.84611 5.46357 -0.038450 0.021027 -0.016103
4.40911 0.08637 6.92165 0.057920 0.032231 -0.028526
2.26495 2.46701 9.86303 -0.046009 0.020318 0.066828
10.01150 1.15475 8.97048 0.032872 -0.020934 0.012925
8.62072 8.84868 4.21112 -0.067984 -0.050705 -0.103520
5.98786 1.71843 2.15743 -0.033815 -0.010296 -0.009521
9.96533 7.03727 0.66401 0.059515 0.021495 -0.064067
8.78211 3.47383 7.44173 -0.048085 0.020375 0.029831
6.16371 2.54461 7.04404 0.033086 0.021357 0.015195
1.40361 2.11890 2.37020 -0.029359 0.025386 0.041559
5.86610 8.18253 5.44230 -0.020829 0.036251 -0.022927
0.23483 9.51554 6.52436 0.031859 0.062922 0.021377
5.01158 9.01156 2.64098 0.037925 -0.005654 0.043678
0.23528 6.94858 7.74316 0.030773 0.054847 0.018862
8.33247 5.87781 3.16220 0.055785 0.048618 -0.022028
9.22982 1.27748 1.83234 0.001241 -0.024670 0.032244
6.06059 7.38539 9.47871 -0.063901 0.026613 -0.005683
4.89789 4.60734 1.03893 0.038195 -0.035103 -0.067762
2.03678 1.10350 3.53819 0.024383 0.019832 -0.041136
2.31357 1.56671 1.07886 -0.014443 0.075674 -0.070319
3.69973 3.06747 9.24609 0.089411 0.042293 -0.003289
5.55381 4.00489 6.62858 -0.078103 -0.055148 -0.016531
6.09822 8.21153 1.73716 -0.013237 0.002463 0.011514
6.22914 6.59255 5.57086 -0.051825 -0.011020 -0.013881
4.21551 0.40878 8.52269 0.000802 0.004995 -0.004238
5.09595 1.59232 0.78713 -0.023156 0.012839 -0.060945
8.26648 7.48251 3.40957 0.015857 0.073484 0.071881
6.15663 2.31856 8.65394 -0.068201 0.017877 0.024865
5.38986 1.29251 6.35484 -0.022599 -0.031836 -0.008585
0.49984 6.58963 9.34660 -0.034423 -0.010646 -0.041737
1.44268 1.54761 8.79036 -0.034597 -0.021633 -0.008090
1.36110 4.43608 4.46461 0.004928 0.013196 -0.000491
8.76145 6.90845 7.62581 0.068028 0.011184 -0.024660
1.07269 7.89425 1.34980 -0.013278 -0.053314 0.071072
7.72263 2.49558 6.58122 -0.053272 0.043989 0.033694
9.23576 2.58127 8.75438 -0.012183 0.115396 0.019329
6.83304 5.29937 2.85277 -0.122519 -0.111333 -0.063750
4.87063 8.34601 4.14260 0.041098 -0.035461 -0.027604
5.01806 8.68168 6.81020 0.027147 0.029054 0.004742
9.84141 8.56106 5.28177 -0.015660 0.041637 0.009634
3.52228 8.87346 1.96216 0.003868 -0.037673 0.033856
5.67657 0.31776 2.93898 -0.025155 -0.046607 0.006003
0.76561 5.85980 6.60795 0.029739 0.049628 0.003113
9.99427 3.49686 6.32583 0.075501 -0.049851 0.006368
9.01338 5.25315 4.55055 0.069366 0.028748 0.026168
2.79054 2.77517 5.44419 -0.004210 -0.113423 -0.049589
9.69677 0.64888 0.35400 -0.016263 0.042016 -0.029363
3.71452 5.99641 9.22863 -0.121764 0.004674 0.017632
8.61683 8.10093 0.43286 -0.012277 0.027961 0.005240
3.16949 0.04129 5.77555 -0.071079 -0.028904 0.028974
1.20741 8.36570 7.38799 -0.053347 -0.098465 0.039451
5.38939 2.97243 3.14055 0.025187 0.017180 -0.006648
7.65946 2.00730 1.68141 0.042939 -0.054867 0.095582
0.68823 0.89703 5.90474 0.060993 0.009812 0.048172
3.69364 5.01499 4.87352 0.043898 0.069137 0.070443
6.76143 9.96781 9.58587 -0.003583 0.014432 -0.016350
9.30952 0.06299 3.19710 0.033228 -0.012890 0.030195
1.83809 4.18499 0.24386 -0.059573 -0.003434 0.086163
9.26810 10.04715 7.86252 0.008465 -0.012213 0.005514
3.97038 5.53322 3.52910 -0.004590 -0.012935 -0.003382
7.22099 9.36616 5.27067 -0.001357 -0.045369 -0.009426
9.45476 5.57079 1.70876 0.006440 0.021313 0.003322
2.61183 4.03067 4.92777 -0.035850 0.049890 0.061364
2.78694 6.41755 9.11210 0.054167 0.025033 -0.065202
9.02582 9.04709 0.33136 -0.006962 -0.024808 0.012929
3.18762 9.36139 5.19076 0.006560 0.000566 0.002053
1.99861 8.03732 6.82533 0.029967 0.020444 0.014546
5.06249 2.74633 4.08133 0.029217 0.006131 -0.043761
7.67000 2.72793 0.94672 -0.047604 0.020165 -0.010743
-0.01400 1.63620 5.97979 0.040591 0.006493 0.025614
6.91339 9.62221 8.55271 0.037957 0.005742 -0.002379
9.41138 0.79191 4.02910 0.018963 0.010623 0.059190
1.34639 4.75030 9.60269 -0.083513 0.010689 0.117072
8.39819 0.42340 7.47442 -0.051569 0.068549 -0.044513
4.31063 6.56536 3.61907 -0.065070 -0.008082 -0.026786
7.63303 9.54479 6.26597 -0.019880 -0.035427 0.025984
0.18420 5.10937 2.15679 0.046843 -0.021454 0.014004
7.62532 0.43068 9.83271 0.015125 -0.022982 -0.010634
0.19845 9.86833 3.12039 0.010443 -0.009167 -0.058299
1.33432 4.36961 1.18812 0.033039 -0.070089 0.020407
8.91451 9.18912 8.43664 -0.004397 -0.041134 0.046693
3.06497 5.56254 2.88452 0.010559 -0.025546 -0.084915
6.75940 0.13808 4.93300 0.029466 0.008338 -0.030671
9.00808 4.83303 1.02366 0.007273 -0.036382 0.024877
3.43922 5.79581 5.49250 0.017842 -0.089214 -0.094035
-----------------------------------------------------------------------------------
total drift: 0.046385 -0.011140 -0.021833
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.7208274687 eV
energy without entropy= -629.6651388497 energy(sigma->0) = -629.70226460
d Force = 0.1620472E-01[ 0.606E-02, 0.264E-01] d Energy = 0.1643126E-01-0.227E-03
d Force = 0.7705052E+01[ 0.774E+01, 0.767E+01] d Ewald = 0.7705112E+01-0.599E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.016431 1 .order -0.016205 -0.026353 -0.006056
(g-gl).g = 0.423E-01 g.g = 0.421E-01 gl.gl = 0.457E-01
g(Force) = 0.421E-01 g(Stress)= 0.000E+00 ortho = 0.799E-03
gamma = 0.92636
trial = 0.61482
opt step = 0.78384 (harmonic = 0.79827) maximal distance =0.02606351
next E = -629.721665 (d E = -0.01727)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 1) ---------------------------------------
eigenvalue-minimisations : 3856
total energy-change (2. order) : 0.7750744E-03 (-0.1051979E+00)
number of electron 379.0000014 magnetization
augmentation part 18.6777266 magnetization
free energy = -0.629720059555E+03 energy without entropy= -0.629664370899E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 2) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) :-0.1933507E-02 (-0.2236423E-02)
number of electron 379.0000014 magnetization
augmentation part 18.6777153 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8616
0.8616
free energy = -0.629721993062E+03 energy without entropy= -0.629666305724E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 3) ---------------------------------------
eigenvalue-minimisations : 4592
total energy-change (2. order) : 0.1543756E-03 (-0.4150362E-04)
number of electron 379.0000014 magnetization
augmentation part 18.6776149 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4794
1.0150 1.9438
free energy = -0.629721838687E+03 energy without entropy= -0.629666150813E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 4) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.6463316E-04 (-0.4369093E-04)
number of electron 379.0000014 magnetization
augmentation part 18.6772803 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2777
2.0933 0.9640 0.7759
free energy = -0.629721774054E+03 energy without entropy= -0.629666084705E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 5) ---------------------------------------
eigenvalue-minimisations : 4328
total energy-change (2. order) :-0.2993886E-05 (-0.1085405E-04)
number of electron 379.0000014 magnetization
augmentation part 18.6773561 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2264
2.2773 0.8640 0.8821 0.8821
free energy = -0.629721777047E+03 energy without entropy= -0.629666087935E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 6) ---------------------------------------
eigenvalue-minimisations : 3104
total energy-change (2. order) : 0.1940236E-05 (-0.2825495E-05)
number of electron 379.0000014 magnetization
augmentation part 18.6773561 magnetization
free energy = -0.629721775107E+03 energy without entropy= -0.629666086299E+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 -86.7503 2 -84.7545 3 -86.5055 4 -86.1222 5 -86.4595
6 -86.2639 7 -86.3766 8 -86.2605 9 -86.4810 10 -86.9808
11 -87.0843 12 -86.2847 13 -86.4846 14 -85.8926 15 -86.5759
16 -86.5253 17 -86.1672 18 -86.7344 19 -85.8344 20 -86.7845
21 -85.8714 22 -87.0727 23 -86.6964 24 -86.5923 25 -86.1941
26 -73.0502 27 -72.7113 28 -72.6374 29 -72.3405 30 -72.2982
31 -72.8734 32 -72.7456 33 -73.0573 34 -72.9006 35 -72.5321
36 -72.5119 37 -72.5268 38 -72.9845 39 -72.6462 40 -72.6691
41 -72.9046 42 -72.1467 43 -72.6618 44 -72.5321 45 -72.5245
46 -72.6188 47 -73.0750 48 -73.3402 49 -72.2167 50 -72.7319
51 -72.8877 52 -72.8017 53 -72.6804 54 -72.8415 55 -73.0530
56 -72.9056 57 -65.3447 58 -64.8387 59 -65.1091 60 -64.8117
61 -64.7739 62 -65.2054 63 -64.6272 64 -64.8128 65 -49.9443
66 -50.1880 67 -49.9126 68 -49.9597 69 -50.8050 70 -49.9413
71 -50.1525 72 -30.4365 73 -36.1743 74 -35.6308 75 -36.1153
76 -35.8474 77 -35.7086 78 -36.0117 79 -35.6008 80 -34.4588
81 -34.4748 82 -34.1305 83 -34.4440 84 -34.0844 85 -34.4459
86 -34.3370 87 -34.3455 88 -34.3984 89 -34.2230 90 -34.2611
91 -33.8641 92 -34.2055 93 -34.1442 94 -35.4876
E-fermi : 4.4531 XC(G=0): -9.0622 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2824 2.00000
2 -18.1517 2.00000
3 -18.0044 2.00000
4 -17.7182 2.00000
5 -17.6327 2.00000
6 -17.5894 2.00000
7 -17.4487 2.00000
8 -17.3686 2.00000
9 -17.2992 2.00000
10 -17.2274 2.00000
11 -17.1616 2.00000
12 -17.0415 2.00000
13 -17.0200 2.00000
14 -16.9221 2.00000
15 -16.8631 2.00000
16 -16.8015 2.00000
17 -16.7560 2.00000
18 -16.7422 2.00000
19 -16.6824 2.00000
20 -16.6387 2.00000
21 -16.5722 2.00000
22 -16.5574 2.00000
23 -16.5006 2.00000
24 -16.3938 2.00000
25 -16.3598 2.00000
26 -16.3083 2.00000
27 -16.2667 2.00000
28 -16.2260 2.00000
29 -16.2008 2.00000
30 -16.1156 2.00000
31 -15.8778 2.00000
32 -13.9104 2.00000
33 -13.5522 2.00000
34 -13.3962 2.00000
35 -13.2236 2.00000
36 -12.9935 2.00000
37 -12.9678 2.00000
38 -12.7024 2.00000
39 -12.6652 2.00000
40 -10.0190 2.00000
41 -9.9564 2.00000
42 -9.5768 2.00000
43 -9.4839 2.00000
44 -9.2510 2.00000
45 -9.1126 2.00000
46 -8.5149 2.00000
47 -7.5888 2.00000
48 -7.2968 2.00000
49 -7.0590 2.00000
50 -6.8495 2.00000
51 -6.7451 2.00000
52 -6.6498 2.00000
53 -6.6420 2.00000
54 -6.5059 2.00000
55 -6.3734 2.00000
56 -6.2730 2.00000
57 -6.0798 2.00000
58 -5.8158 2.00000
59 -5.7565 2.00000
60 -5.5957 2.00000
61 -5.4893 2.00000
62 -5.4384 2.00000
63 -5.2115 2.00000
64 -4.9863 2.00000
65 -4.9410 2.00000
66 -4.8705 2.00000
67 -4.8219 2.00000
68 -4.7192 2.00000
69 -4.6453 2.00000
70 -4.5216 2.00000
71 -4.4948 2.00000
72 -4.4242 2.00000
73 -4.3594 2.00000
74 -4.2419 2.00000
75 -4.1628 2.00000
76 -4.1172 2.00000
77 -4.0368 2.00000
78 -3.9370 2.00000
79 -3.8462 2.00000
80 -3.7647 2.00000
81 -3.7452 2.00000
82 -3.7003 2.00000
83 -3.6222 2.00000
84 -3.5976 2.00000
85 -3.5497 2.00000
86 -3.5127 2.00000
87 -3.4071 2.00000
88 -3.3742 2.00000
89 -3.3140 2.00000
90 -3.2953 2.00000
91 -3.1890 2.00000
92 -3.1005 2.00000
93 -3.0834 2.00000
94 -2.9666 2.00000
95 -2.9122 2.00000
96 -2.8690 2.00000
97 -2.7674 2.00000
98 -2.7353 2.00000
99 -2.6809 2.00000
100 -2.6380 2.00000
101 -2.6182 2.00000
102 -2.5357 2.00000
103 -2.4458 2.00000
104 -2.4182 2.00000
105 -2.3662 2.00000
106 -2.2790 2.00000
107 -2.2534 2.00000
108 -2.1866 2.00000
109 -2.1061 2.00000
110 -2.0837 2.00000
111 -2.0592 2.00000
112 -1.8928 2.00000
113 -1.8443 2.00000
114 -1.8091 2.00000
115 -1.7639 2.00000
116 -1.7345 2.00000
117 -1.6792 2.00000
118 -1.6209 2.00000
119 -1.6016 2.00000
120 -1.5132 2.00000
121 -1.4674 2.00000
122 -1.3959 2.00000
123 -1.3711 2.00000
124 -1.3243 2.00000
125 -1.2862 2.00000
126 -1.2578 2.00000
127 -1.2420 2.00000
128 -1.1670 2.00000
129 -1.0543 2.00000
130 -1.0326 2.00000
131 -0.9941 2.00000
132 -0.9856 2.00000
133 -0.9598 2.00000
134 -0.9045 2.00000
135 -0.8362 2.00000
136 -0.7809 2.00000
137 -0.7455 2.00000
138 -0.7344 2.00000
139 -0.6795 2.00000
140 -0.6378 2.00000
141 -0.5974 2.00000
142 -0.5462 2.00000
143 -0.5008 2.00000
144 -0.4794 2.00000
145 -0.4483 2.00000
146 -0.4296 2.00000
147 -0.3839 2.00000
148 -0.3457 2.00000
149 -0.3159 2.00000
150 -0.2913 2.00000
151 -0.2842 2.00000
152 -0.2221 2.00000
153 -0.2151 2.00000
154 -0.1331 2.00000
155 -0.0866 2.00000
156 -0.0100 2.00000
157 0.0103 2.00000
158 0.0270 2.00000
159 0.1163 2.00000
160 0.1629 2.00000
161 0.2157 2.00000
162 0.2253 2.00000
163 0.2749 2.00000
164 0.2889 2.00000
165 0.3707 2.00000
166 0.4021 2.00000
167 0.5074 2.00000
168 0.5305 2.00000
169 0.5413 2.00000
170 0.6064 2.00000
171 0.6479 2.00000
172 0.6813 2.00000
173 0.7872 2.00000
174 0.8593 2.00000
175 0.9307 2.00000
176 0.9683 2.00000
177 1.0334 2.00000
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band No. band energies occupation
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230 9.9379 0.00000
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234 10.0934 0.00000
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236 10.2411 0.00000
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238 10.3767 0.00000
239 10.3961 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 -0.002 0.023 0.024 -0.005
26.239 36.616 0.017 0.018 -0.003 0.032 0.034 -0.006
0.012 0.017 4.233 -0.002 -0.001 7.891 -0.004 -0.002
0.013 0.018 -0.002 4.226 0.002 -0.004 7.877 0.004
-0.002 -0.003 -0.001 0.002 4.230 -0.002 0.004 7.886
0.023 0.032 7.891 -0.004 -0.002 14.721 -0.008 -0.003
0.024 0.034 -0.004 7.877 0.004 -0.008 14.696 0.008
-0.005 -0.006 -0.002 0.004 7.886 -0.003 0.008 14.711
total augmentation occupancy for first ion, spin component: 1
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0.401 -0.408 2.839 1.193 1.772 -0.841 -0.384 -0.635
2.916 -2.086 1.193 4.400 -0.101 -0.394 -1.214 -0.058
0.369 -0.243 1.772 -0.101 5.001 -0.635 -0.060 -1.542
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-0.186 0.123 -0.635 -0.058 -1.542 0.227 0.044 0.495
------------------------ 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 -4089.82905 -4119.23196 -3715.54191 303.06023 -355.02186 224.23152
Hartree 2701.36741 2559.38531 2825.73235 -16.84890 -236.54713 60.57877
E(xc) -1641.74301 -1641.28639 -1641.60264 0.22253 -0.47285 0.56325
Local -3877.93854 -3657.52184 -4328.50300 -262.14358 581.04009 -261.78187
n-local -104.74724 -101.95385 -99.65033 13.44239 -2.38066 -1.25127
augment 90.60551 89.00297 86.26383 -2.79164 -0.59422 -0.99488
Kinetic 6449.16083 6396.91912 6396.71738 -44.37311 11.68593 -29.55752
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.2535786 2.6910317 0.7933332 -9.4320861 -2.2906971 -8.2120080
in kB 6.4980631 4.1110075 1.2119511 -14.4091119 -3.4994285 -12.5452357
external PRESSURE = 3.9403405 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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0.236E+02 -.369E+01 0.186E+02 -.199E+02 0.235E+00 -.173E+02 -.370E+01 0.343E+01 -.132E+01 0.116E-02 0.251E-02 0.854E-03
-.210E+02 -.463E+02 -.624E+02 0.388E+02 0.335E+02 0.708E+02 -.177E+02 0.129E+02 -.834E+01 0.216E-03 -.196E-02 -.423E-02
-.462E+01 0.272E+02 -.600E+01 0.135E+01 -.277E+02 0.894E+01 0.326E+01 0.502E+00 -.295E+01 0.145E-03 -.132E-02 -.145E-02
0.108E+02 -.256E+02 0.238E+02 -.159E+02 0.229E+02 -.270E+02 0.515E+01 0.263E+01 0.328E+01 0.125E-02 -.162E-02 -.106E-03
0.613E+02 -.579E+02 -.424E+02 -.613E+02 0.567E+02 0.431E+02 -.113E-01 0.120E+01 -.594E+00 0.220E-02 0.447E-02 0.276E-02
0.321E+01 0.248E+02 -.288E+01 -.560E+00 -.255E+02 0.182E+01 -.264E+01 0.706E+00 0.107E+01 -.108E-02 0.791E-03 -.126E-02
0.381E+02 -.432E+02 0.772E+02 -.357E+02 0.437E+02 -.816E+02 -.240E+01 -.509E+00 0.435E+01 -.138E-02 -.272E-05 -.268E-02
-.306E+02 -.335E+02 -.215E+01 0.316E+02 0.323E+02 0.392E-01 -.966E+00 0.115E+01 0.209E+01 -.430E-03 -.172E-03 0.121E-02
-.209E+02 0.554E+02 0.219E+02 0.195E+02 -.528E+02 -.215E+02 0.143E+01 -.251E+01 -.380E+00 0.179E-02 -.706E-04 0.947E-04
-.226E+02 -.333E+02 0.818E+01 0.246E+02 0.355E+02 -.813E+01 -.198E+01 -.210E+01 0.805E-02 -.495E-03 -.160E-02 -.987E-03
0.448E+02 -.333E+02 0.743E+01 -.510E+02 0.362E+02 -.814E+01 0.634E+01 -.291E+01 0.644E+00 -.407E-05 0.342E-03 -.219E-03
-.267E+02 -.371E+02 0.669E+00 0.294E+02 0.432E+02 -.126E+01 -.270E+01 -.614E+01 0.609E+00 0.130E-03 0.315E-03 -.299E-04
0.164E+02 0.606E+02 0.347E+02 -.162E+02 -.664E+02 -.388E+02 -.152E+00 0.575E+01 0.407E+01 -.147E-03 0.617E-04 0.869E-04
-.609E+02 0.253E+02 0.279E+02 0.664E+02 -.274E+02 -.316E+02 -.545E+01 0.211E+01 0.373E+01 0.580E-04 0.586E-03 -.140E-03
0.115E+02 0.114E+02 -.508E+02 -.138E+02 -.129E+02 0.573E+02 0.229E+01 0.156E+01 -.656E+01 -.270E-03 -.377E-03 0.393E-04
-.136E+02 -.603E+02 0.352E+02 0.136E+02 0.652E+02 -.402E+02 -.123E+00 -.486E+01 0.496E+01 -.145E-03 -.400E-03 -.457E-04
0.421E+02 -.318E+02 0.106E+02 -.468E+02 0.371E+02 -.101E+02 0.475E+01 -.522E+01 -.486E+00 0.211E-03 -.393E-03 -.644E-04
-.838E+01 0.202E+02 0.398E+02 0.918E+01 -.219E+02 -.448E+02 -.756E+00 0.169E+01 0.499E+01 0.740E-04 0.464E-04 -.159E-03
0.516E+01 -.409E+02 -.213E+02 -.458E+01 0.443E+02 0.253E+02 -.557E+00 -.337E+01 -.389E+01 0.161E-03 -.208E-03 0.344E-03
0.214E+02 -.169E+02 0.244E+02 -.241E+02 0.198E+02 -.283E+02 0.260E+01 -.286E+01 0.392E+01 0.208E-03 0.758E-03 0.163E-04
0.317E+02 -.105E+02 0.175E+02 -.361E+02 0.133E+02 -.195E+02 0.435E+01 -.274E+01 0.194E+01 0.828E-04 -.283E-03 -.183E-03
0.661E+01 -.295E+02 0.678E+01 -.489E+01 0.349E+02 -.629E+01 -.178E+01 -.545E+01 -.513E+00 -.237E-03 0.504E-03 -.252E-03
-.146E+02 -.818E+01 -.359E+02 0.167E+02 0.905E+01 0.409E+02 -.207E+01 -.904E+00 -.496E+01 0.146E-03 0.645E-04 0.382E-03
-.363E+02 0.232E+02 -.124E+02 0.407E+02 -.255E+02 0.147E+02 -.433E+01 0.228E+01 -.228E+01 0.427E-04 0.160E-03 -.106E-03
-.292E+02 -.202E+02 -.107E+02 0.336E+02 0.233E+02 0.119E+02 -.433E+01 -.315E+01 -.127E+01 0.249E-04 -.363E-03 -.360E-03
-.379E+02 0.161E+02 0.885E+01 0.427E+02 -.177E+02 -.916E+01 -.486E+01 0.161E+01 0.254E+00 -.108E-03 -.421E-04 0.224E-03
0.226E+02 -.132E+02 -.408E+02 -.251E+02 0.141E+02 0.456E+02 0.255E+01 -.952E+00 -.483E+01 0.406E-03 0.469E-03 0.397E-03
0.116E+02 0.324E+02 -.188E+02 -.134E+02 -.369E+02 0.217E+02 0.186E+01 0.440E+01 -.289E+01 -.146E-03 0.249E-03 -.374E-03
0.458E+02 -.114E+02 0.358E+02 -.501E+02 0.115E+02 -.389E+02 0.428E+01 -.150E+00 0.298E+01 0.208E-03 0.164E-03 0.924E-04
0.104E+01 -.454E+02 0.157E+02 -.334E+01 0.502E+02 -.175E+02 0.232E+01 -.479E+01 0.171E+01 -.148E-03 0.160E-03 0.123E-03
0.162E+02 0.375E+02 0.275E+02 -.183E+02 -.412E+02 -.308E+02 0.218E+01 0.358E+01 0.338E+01 0.394E-03 0.325E-03 0.149E-03
0.201E+02 -.571E+02 -.476E+02 -.217E+02 0.622E+02 0.517E+02 0.156E+01 -.518E+01 -.421E+01 -.221E-03 0.993E-03 0.382E-03
-----------------------------------------------------------------------------------------------
0.550E+02 -.130E+03 -.289E+02 0.284E-12 0.142E-12 0.277E-12 -.550E+02 0.130E+03 0.289E+02 -.191E-02 -.161E-01 -.741E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10248 6.60090 8.47029 -0.026141 -0.027865 0.150693
7.98303 5.48945 8.32214 0.044472 -0.015727 0.051030
3.64725 4.52795 -0.02741 0.080799 -0.042991 0.009746
2.07855 8.26733 2.62550 -0.000972 -0.037300 -0.169948
6.90730 8.37491 0.31812 0.030513 -0.067579 -0.013652
6.25819 5.49250 6.81451 0.034730 -0.045280 -0.059708
2.15369 1.27067 5.16744 0.000172 0.118088 -0.079881
5.33684 4.61572 2.64986 0.075993 0.031775 -0.095206
5.44609 1.06216 9.45538 -0.004522 0.054778 0.052567
0.14222 4.84551 5.46376 -0.033511 0.026385 -0.053151
4.40910 0.08587 6.92166 0.086780 0.046134 -0.001174
2.26460 2.46821 9.86444 -0.048412 0.017088 0.076227
10.00953 1.15624 8.97147 0.066996 -0.026027 0.001447
8.62165 8.84824 4.21145 -0.099358 -0.103463 -0.135635
5.98643 1.71871 2.15880 -0.031891 -0.022788 -0.029296
9.96426 7.03522 0.66262 0.065489 0.023104 -0.058455
8.78222 3.47521 7.44142 -0.052815 0.011195 0.063666
6.16347 2.54516 7.04489 0.048478 0.012912 0.010489
1.40203 2.11945 2.37206 -0.026040 0.022268 0.026857
5.86568 8.18130 5.44147 -0.025219 0.037517 -0.027152
0.23450 9.51568 6.52492 0.040499 0.091287 0.014965
5.01043 9.01138 2.64092 0.054463 0.005920 0.040174
0.23499 6.94902 7.74157 0.035249 0.047846 0.027684
8.33320 5.87670 3.16267 0.075061 0.014021 -0.052867
9.22935 1.27632 1.83310 -0.030526 0.002731 0.025995
6.05880 7.38482 9.48130 -0.073356 0.020724 -0.023272
4.90010 4.60800 1.03772 0.020418 -0.037718 -0.082982
2.03716 1.10481 3.53920 0.022304 0.012691 -0.027989
2.31200 1.56670 1.08063 -0.015769 0.099570 -0.092271
3.69961 3.06672 9.24515 0.078824 0.059461 0.017845
5.55379 4.00496 6.63003 -0.090809 -0.039763 -0.022250
6.09930 8.21184 1.73888 -0.019392 0.012543 0.012941
6.22927 6.59153 5.57057 -0.053720 -0.001051 -0.021758
4.21575 0.40800 8.52352 0.005000 -0.001875 -0.027906
5.09535 1.59149 0.78786 -0.019019 0.009030 -0.077224
8.26968 7.48017 3.40825 0.022405 0.170467 0.114839
6.15644 2.31803 8.65417 -0.062398 0.015806 0.039134
5.39001 1.29332 6.35534 -0.037630 -0.060439 -0.008581
0.49857 6.58816 9.34502 -0.032179 -0.009881 -0.056531
1.44117 1.54999 8.79137 -0.045680 -0.027201 -0.000750
1.36113 4.43538 4.46425 0.003384 0.002809 0.005893
8.76098 6.91012 7.62441 0.075096 0.013225 -0.029654
1.07284 7.89236 1.34675 -0.003023 -0.047489 0.089112
7.72251 2.49735 6.58111 -0.058249 0.039128 0.037159
9.23429 2.58239 8.75601 -0.028766 0.140688 -0.006120
6.83433 5.29932 2.85291 -0.166006 -0.129836 -0.067851
4.86934 8.34470 4.14188 0.047168 -0.033756 -0.007332
5.01839 8.68039 6.81006 0.016777 0.047419 0.003778
9.84158 8.56054 5.28222 -0.004585 0.051704 0.022321
3.52200 8.87372 1.96102 -0.008111 -0.044958 0.033816
5.67396 0.31814 2.94000 -0.022035 -0.052880 0.010817
0.76591 5.86077 6.60552 0.026716 0.070068 0.027860
9.99502 3.49707 6.32654 0.077321 -0.062802 0.015911
9.01259 5.25116 4.55095 0.081502 0.024599 0.036302
2.79293 2.77566 5.44473 -0.020335 -0.156881 -0.047989
9.69531 0.64906 0.35441 -0.014497 0.037206 -0.031790
3.71484 5.99549 9.22599 -0.158730 0.028804 0.010045
8.61681 8.09993 0.43270 -0.023569 0.052379 -0.000220
3.16956 0.04168 5.77616 -0.070871 -0.051869 0.019819
1.20787 8.36674 7.38868 -0.070722 -0.104463 0.044106
5.38789 2.97292 3.14056 0.023371 0.030178 -0.004400
7.65792 2.00711 1.68242 0.075093 -0.096123 0.125631
0.68848 0.89839 5.90560 0.047530 -0.020262 0.055193
3.69359 5.01503 4.87136 0.039613 0.105069 0.085994
6.76160 9.96684 9.58556 -0.008940 0.024598 -0.007734
9.30991 0.06172 3.19664 0.034198 -0.019105 0.041559
1.83987 4.18804 0.24564 -0.057967 -0.042326 0.131263
9.26762 10.04834 7.86237 0.016279 -0.005413 0.006809
3.97046 5.53314 3.52630 -0.018618 0.003041 0.019227
7.22050 9.36520 5.27047 0.013360 -0.054580 -0.021996
9.45551 5.56910 1.70822 -0.000898 0.025036 0.013234
2.61224 4.02922 4.92669 -0.033381 0.101808 0.057789
2.78650 6.41760 9.11222 0.082490 0.013905 -0.062684
9.02604 9.04647 0.33102 -0.011036 -0.042898 0.015077
3.18777 9.36236 5.19017 0.007920 0.004960 0.007542
1.99880 8.03848 6.82612 0.041052 0.017763 0.007421
5.06326 2.74797 4.08228 0.026192 0.005832 -0.038497
7.66967 2.72743 0.94867 -0.050481 0.044271 -0.033760
-0.01400 1.63741 5.97946 0.040343 0.005872 0.027349
6.91296 9.62167 8.55248 0.040163 0.000760 -0.008372
9.41333 0.79069 4.02835 0.018316 0.011877 0.062964
1.34591 4.75419 9.60751 -0.094579 0.019125 0.105301
8.39784 0.42423 7.47413 -0.057937 0.071097 -0.048691
4.30762 6.56690 3.61509 -0.064929 -0.027409 -0.023926
7.63301 9.54307 6.26570 -0.021877 -0.035306 0.028367
0.18578 5.11044 2.15688 0.052995 -0.024284 0.015496
7.62510 0.42986 9.83245 0.022267 -0.020153 -0.009390
0.19864 9.86647 3.11917 0.011846 -0.009395 -0.060112
1.33986 4.36968 1.19374 0.047704 -0.070852 -0.009551
8.91446 9.19103 8.43702 -0.010851 -0.053224 0.052269
3.06589 5.56007 2.88103 0.000358 -0.027985 -0.087722
6.76033 0.13757 4.93259 0.024629 0.012365 -0.030884
9.01106 4.82953 1.02393 0.004016 -0.039436 0.024752
3.43846 5.79751 5.48991 0.024013 -0.128296 -0.120156
-----------------------------------------------------------------------------------
total drift: 0.028130 -0.025679 -0.019226
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.7217751072 eV
energy without entropy= -629.6660862989 energy(sigma->0) = -629.70321217
d Force = 0.8900262E-03[ 0.115E-03, 0.166E-02] d Energy = 0.9476385E-03-0.576E-04
d Force = 0.2130058E+01[ 0.213E+01, 0.213E+01] d Ewald = 0.2130062E+01-0.329E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.5911719E-02 (-0.1406864E+01)
number of electron 378.9999956 magnetization
augmentation part 18.6739564 magnetization
free energy = -0.629715865329E+03 energy without entropy= -0.629660162261E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 2) ---------------------------------------
eigenvalue-minimisations : 4448
total energy-change (2. order) :-0.2561498E-01 (-0.2947787E-01)
number of electron 378.9999956 magnetization
augmentation part 18.6772988 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8489
0.8489
free energy = -0.629741480310E+03 energy without entropy= -0.629685780321E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 3) ---------------------------------------
eigenvalue-minimisations : 4616
total energy-change (2. order) : 0.1893117E-02 (-0.5291738E-03)
number of electron 378.9999956 magnetization
augmentation part 18.6755452 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5043
1.0032 2.0054
free energy = -0.629739587192E+03 energy without entropy= -0.629683886222E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 4) ---------------------------------------
eigenvalue-minimisations : 4496
total energy-change (2. order) : 0.7953704E-03 (-0.5353819E-03)
number of electron 378.9999956 magnetization
augmentation part 18.6736304 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3016
2.1704 0.9107 0.8237
free energy = -0.629738791822E+03 energy without entropy= -0.629683085711E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 5) ---------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) :-0.3588688E-04 (-0.1275360E-03)
number of electron 378.9999956 magnetization
augmentation part 18.6739920 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2419
2.3282 0.8592 0.8901 0.8901
free energy = -0.629738827709E+03 energy without entropy= -0.629683122259E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 6) ---------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) : 0.2104416E-04 (-0.3710402E-04)
number of electron 378.9999956 magnetization
augmentation part 18.6743018 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2679
2.3230 1.0408 1.0408 0.9675 0.9675
free energy = -0.629738806665E+03 energy without entropy= -0.629683102313E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 7) ---------------------------------------
eigenvalue-minimisations : 3344
total energy-change (2. order) : 0.7085393E-05 (-0.3702925E-05)
number of electron 378.9999956 magnetization
augmentation part 18.6743018 magnetization
free energy = -0.629738799579E+03 energy without entropy= -0.629683094989E+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 -86.7483 2 -84.7529 3 -86.4998 4 -86.1121 5 -86.4721
6 -86.2635 7 -86.3601 8 -86.2481 9 -86.4682 10 -86.9785
11 -87.0727 12 -86.2873 13 -86.4797 14 -85.8965 15 -86.5852
16 -86.5418 17 -86.1672 18 -86.7315 19 -85.8374 20 -86.7861
21 -85.8738 22 -87.0705 23 -86.6800 24 -86.6327 25 -86.1969
26 -73.0582 27 -72.7136 28 -72.6384 29 -72.3396 30 -72.2784
31 -72.8758 32 -72.7546 33 -73.0553 34 -72.8643 35 -72.5411
36 -72.5524 37 -72.5280 38 -72.9726 39 -72.6593 40 -72.6504
41 -72.9127 42 -72.1363 43 -72.6806 44 -72.5487 45 -72.5072
46 -72.6283 47 -73.0837 48 -73.3314 49 -72.1957 50 -72.7338
51 -72.8941 52 -72.7859 53 -72.6756 54 -72.8704 55 -73.0528
56 -72.9151 57 -65.3461 58 -64.8527 59 -65.0915 60 -64.8062
61 -64.7719 62 -65.2073 63 -64.6224 64 -64.8007 65 -49.9465
66 -50.1976 67 -49.9056 68 -49.9649 69 -50.7965 70 -49.9501
71 -50.1709 72 -30.4512 73 -36.2158 74 -35.6506 75 -36.1037
76 -35.8332 77 -35.7175 78 -35.9836 79 -35.5884 80 -34.4651
81 -34.4785 82 -34.1216 83 -34.4261 84 -34.0756 85 -34.4397
86 -34.3372 87 -34.3562 88 -34.4120 89 -34.2341 90 -34.2578
91 -33.8579 92 -34.2023 93 -34.1499 94 -35.5200
E-fermi : 4.4520 XC(G=0): -9.0625 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2764 2.00000
2 -18.1494 2.00000
3 -18.0089 2.00000
4 -17.7106 2.00000
5 -17.6327 2.00000
6 -17.5815 2.00000
7 -17.4459 2.00000
8 -17.3754 2.00000
9 -17.3094 2.00000
10 -17.2339 2.00000
11 -17.1682 2.00000
12 -17.0410 2.00000
13 -17.0198 2.00000
14 -16.9244 2.00000
15 -16.8575 2.00000
16 -16.8063 2.00000
17 -16.7581 2.00000
18 -16.7418 2.00000
19 -16.6781 2.00000
20 -16.6394 2.00000
21 -16.5721 2.00000
22 -16.5497 2.00000
23 -16.4962 2.00000
24 -16.3997 2.00000
25 -16.3619 2.00000
26 -16.3091 2.00000
27 -16.2655 2.00000
28 -16.2323 2.00000
29 -16.2016 2.00000
30 -16.1085 2.00000
31 -15.8727 2.00000
32 -13.8908 2.00000
33 -13.5378 2.00000
34 -13.4160 2.00000
35 -13.2159 2.00000
36 -12.9904 2.00000
37 -12.9770 2.00000
38 -12.6995 2.00000
39 -12.6563 2.00000
40 -10.0222 2.00000
41 -9.9596 2.00000
42 -9.5820 2.00000
43 -9.4859 2.00000
44 -9.2479 2.00000
45 -9.1056 2.00000
46 -8.5117 2.00000
47 -7.5924 2.00000
48 -7.2992 2.00000
49 -7.0568 2.00000
50 -6.8505 2.00000
51 -6.7413 2.00000
52 -6.6481 2.00000
53 -6.6449 2.00000
54 -6.5021 2.00000
55 -6.3788 2.00000
56 -6.2717 2.00000
57 -6.0846 2.00000
58 -5.8118 2.00000
59 -5.7548 2.00000
60 -5.5977 2.00000
61 -5.4887 2.00000
62 -5.4354 2.00000
63 -5.2121 2.00000
64 -4.9901 2.00000
65 -4.9477 2.00000
66 -4.8722 2.00000
67 -4.8219 2.00000
68 -4.7251 2.00000
69 -4.6408 2.00000
70 -4.5161 2.00000
71 -4.4923 2.00000
72 -4.4153 2.00000
73 -4.3559 2.00000
74 -4.2446 2.00000
75 -4.1613 2.00000
76 -4.1120 2.00000
77 -4.0325 2.00000
78 -3.9368 2.00000
79 -3.8444 2.00000
80 -3.7619 2.00000
81 -3.7541 2.00000
82 -3.7008 2.00000
83 -3.6212 2.00000
84 -3.5949 2.00000
85 -3.5443 2.00000
86 -3.5047 2.00000
87 -3.4049 2.00000
88 -3.3682 2.00000
89 -3.3144 2.00000
90 -3.2885 2.00000
91 -3.1867 2.00000
92 -3.0996 2.00000
93 -3.0792 2.00000
94 -2.9675 2.00000
95 -2.9081 2.00000
96 -2.8614 2.00000
97 -2.7675 2.00000
98 -2.7247 2.00000
99 -2.6800 2.00000
100 -2.6364 2.00000
101 -2.6180 2.00000
102 -2.5313 2.00000
103 -2.4522 2.00000
104 -2.4175 2.00000
105 -2.3693 2.00000
106 -2.2808 2.00000
107 -2.2513 2.00000
108 -2.1856 2.00000
109 -2.1070 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 -4103.95502 -4114.23244 -3712.77576 303.16007 -360.89078 222.73427
Hartree 2691.27615 2562.83251 2826.14949 -16.83394 -239.53087 59.87974
E(xc) -1641.68709 -1641.23586 -1641.54743 0.21563 -0.47395 0.56822
Local -3854.09646 -3665.97443 -4331.38889 -262.40993 589.72201 -259.70400
n-local -104.93076 -101.71242 -99.46728 13.49987 -2.52056 -1.35502
augment 90.60320 88.96882 86.23997 -2.78797 -0.57583 -0.98389
Kinetic 6449.44610 6396.42631 6395.99355 -44.11783 12.05629 -29.46076
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.0337926 2.4501573 0.5813231 -9.2740975 -2.2136737 -8.3214398
in kB 6.1623026 3.7430311 0.8880696 -14.1677575 -3.3817622 -12.7124112
external PRESSURE = 3.5978011 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
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length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.284E+02 0.559E+02 0.408E+02 -.426E+02 -.594E+02 -.342E+02 0.142E+02 0.357E+01 -.663E+01 0.380E-03 -.406E-02 -.113E-02
-.505E+02 -.332E+01 -.728E+02 0.692E+02 -.355E+00 0.906E+02 -.187E+02 0.374E+01 -.179E+02 0.405E-02 -.841E-02 -.783E-02
-.410E+02 0.419E+02 -.678E+02 0.444E+02 -.602E+02 0.707E+02 -.340E+01 0.183E+02 -.288E+01 -.685E-02 -.287E-02 0.621E-02
0.417E+02 -.617E+02 0.200E+02 -.372E+02 0.606E+02 -.175E+02 -.449E+01 0.102E+01 -.245E+01 -.109E-02 0.286E-02 0.861E-03
-.144E+02 0.454E+02 -.951E+01 0.111E+02 -.540E+02 0.107E+02 0.334E+01 0.856E+01 -.122E+01 -.145E-02 -.801E-03 0.465E-02
0.479E+02 0.586E+02 0.295E+01 -.509E+02 -.545E+02 0.189E+01 0.297E+01 -.420E+01 -.480E+01 -.124E-02 -.826E-03 -.291E-02
-.120E+03 -.727E+01 -.700E+02 0.123E+03 0.175E+02 0.880E+02 -.222E+01 -.103E+02 -.180E+02 -.499E-02 -.177E-02 0.369E-02
-.178E+02 -.106E+02 -.472E+02 0.178E+02 0.120E+02 0.423E+02 0.195E-01 -.144E+01 0.478E+01 0.966E-03 0.177E-02 -.101E-02
-.728E+02 -.771E+02 -.544E+02 0.728E+02 0.722E+02 0.628E+02 0.170E-01 0.484E+01 -.846E+01 -.394E-03 -.427E-02 0.855E-02
0.239E+02 -.309E+01 0.181E+02 -.202E+02 -.309E+00 -.165E+02 -.377E+01 0.337E+01 -.155E+01 -.186E-02 0.225E-02 -.152E-02
-.208E+02 -.460E+02 -.621E+02 0.386E+02 0.330E+02 0.704E+02 -.178E+02 0.128E+02 -.842E+01 0.275E-02 0.446E-02 -.741E-02
-.465E+01 0.274E+02 -.580E+01 0.138E+01 -.279E+02 0.872E+01 0.326E+01 0.513E+00 -.288E+01 0.194E-02 -.249E-02 0.233E-02
0.107E+02 -.254E+02 0.233E+02 -.158E+02 0.228E+02 -.265E+02 0.514E+01 0.264E+01 0.324E+01 -.281E-03 -.422E-02 -.315E-02
0.605E+02 -.571E+02 -.416E+02 -.605E+02 0.560E+02 0.422E+02 0.597E-01 0.104E+01 -.512E+00 0.103E-03 0.642E-02 0.105E-01
0.342E+01 0.244E+02 -.254E+01 -.789E+00 -.250E+02 0.146E+01 -.269E+01 0.735E+00 0.110E+01 -.211E-02 0.128E-04 0.596E-03
0.382E+02 -.429E+02 0.764E+02 -.358E+02 0.434E+02 -.807E+02 -.247E+01 -.490E+00 0.431E+01 0.664E-03 0.136E-02 -.731E-02
-.306E+02 -.338E+02 -.214E+01 0.316E+02 0.326E+02 0.609E-01 -.925E+00 0.118E+01 0.202E+01 0.113E-02 -.325E-02 -.393E-02
-.201E+02 0.552E+02 0.218E+02 0.187E+02 -.527E+02 -.214E+02 0.147E+01 -.250E+01 -.323E+00 0.130E-02 -.506E-03 0.104E-02
-.228E+02 -.331E+02 0.782E+01 0.248E+02 0.353E+02 -.775E+01 -.194E+01 -.209E+01 0.103E-01 -.152E-02 0.248E-03 -.464E-02
0.451E+02 -.337E+02 0.714E+01 -.515E+02 0.367E+02 -.783E+01 0.641E+01 -.297E+01 0.610E+00 0.283E-03 0.432E-03 0.128E-02
-.269E+02 -.372E+02 0.717E+00 0.296E+02 0.433E+02 -.132E+01 -.272E+01 -.615E+01 0.613E+00 -.122E-03 -.122E-03 0.108E-02
0.162E+02 0.604E+02 0.350E+02 -.160E+02 -.662E+02 -.391E+02 -.168E+00 0.573E+01 0.410E+01 0.700E-05 -.371E-03 -.128E-02
-.609E+02 0.250E+02 0.278E+02 0.664E+02 -.270E+02 -.315E+02 -.545E+01 0.207E+01 0.372E+01 -.453E-03 -.140E-03 -.859E-04
0.110E+02 0.113E+02 -.511E+02 -.132E+02 -.128E+02 0.577E+02 0.224E+01 0.154E+01 -.661E+01 0.804E-03 0.196E-04 -.108E-02
-.136E+02 -.600E+02 0.349E+02 0.137E+02 0.648E+02 -.398E+02 -.125E+00 -.482E+01 0.490E+01 0.162E-03 0.368E-03 0.599E-03
0.422E+02 -.315E+02 0.109E+02 -.469E+02 0.367E+02 -.104E+02 0.475E+01 -.521E+01 -.452E+00 -.644E-03 -.144E-03 -.864E-03
-.839E+01 0.202E+02 0.399E+02 0.918E+01 -.219E+02 -.449E+02 -.756E+00 0.169E+01 0.500E+01 0.436E-03 -.241E-03 0.668E-03
0.504E+01 -.407E+02 -.214E+02 -.445E+01 0.440E+02 0.253E+02 -.579E+00 -.336E+01 -.388E+01 -.472E-03 -.161E-03 -.752E-03
0.215E+02 -.166E+02 0.240E+02 -.242E+02 0.195E+02 -.277E+02 0.264E+01 -.289E+01 0.389E+01 -.437E-03 0.136E-02 0.144E-02
0.316E+02 -.105E+02 0.176E+02 -.359E+02 0.132E+02 -.196E+02 0.431E+01 -.272E+01 0.193E+01 -.405E-03 -.190E-03 -.210E-03
0.715E+01 -.295E+02 0.699E+01 -.549E+01 0.349E+02 -.652E+01 -.171E+01 -.546E+01 -.483E+00 0.385E-03 0.383E-03 -.139E-02
-.146E+02 -.821E+01 -.359E+02 0.166E+02 0.905E+01 0.408E+02 -.207E+01 -.889E+00 -.495E+01 0.221E-03 -.193E-03 -.255E-03
-.362E+02 0.227E+02 -.125E+02 0.406E+02 -.249E+02 0.148E+02 -.434E+01 0.223E+01 -.228E+01 -.301E-03 0.225E-03 0.163E-04
-.292E+02 -.202E+02 -.107E+02 0.336E+02 0.233E+02 0.119E+02 -.434E+01 -.315E+01 -.127E+01 0.233E-03 -.569E-03 0.783E-03
-.380E+02 0.162E+02 0.893E+01 0.429E+02 -.178E+02 -.926E+01 -.486E+01 0.162E+01 0.280E+00 -.844E-03 -.595E-03 -.711E-03
0.221E+02 -.130E+02 -.411E+02 -.245E+02 0.139E+02 0.460E+02 0.247E+01 -.895E+00 -.490E+01 -.196E-03 0.943E-03 0.771E-03
0.115E+02 0.323E+02 -.188E+02 -.133E+02 -.367E+02 0.217E+02 0.185E+01 0.439E+01 -.290E+01 -.473E-03 -.550E-03 0.930E-03
0.456E+02 -.111E+02 0.357E+02 -.499E+02 0.112E+02 -.388E+02 0.426E+01 -.111E+00 0.301E+01 0.168E-03 0.593E-03 -.665E-03
0.792E+00 -.454E+02 0.156E+02 -.305E+01 0.502E+02 -.174E+02 0.229E+01 -.479E+01 0.170E+01 0.366E-03 -.173E-04 -.115E-02
0.160E+02 0.376E+02 0.272E+02 -.181E+02 -.413E+02 -.305E+02 0.213E+01 0.362E+01 0.337E+01 -.177E-04 0.443E-03 0.802E-03
0.204E+02 -.576E+02 -.475E+02 -.221E+02 0.629E+02 0.518E+02 0.161E+01 -.528E+01 -.425E+01 0.372E-03 0.604E-03 -.931E-03
-----------------------------------------------------------------------------------------------
0.553E+02 -.129E+03 -.273E+02 0.348E-12 -.547E-12 0.355E-12 -.552E+02 0.129E+03 0.273E+02 -.110E-01 -.211E-01 -.167E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10165 6.60206 8.47129 -0.031231 -0.019737 0.084044
7.98535 5.49608 8.32363 0.045273 -0.000249 0.012810
3.65354 4.52951 -0.03231 0.007621 -0.118577 0.033505
2.07449 8.26624 2.61332 0.030889 -0.033659 -0.066793
6.90686 8.37370 0.32099 -0.003508 -0.071295 -0.024708
6.25702 5.49184 6.81450 0.041611 -0.031367 -0.013552
2.15440 1.27407 5.16961 0.027596 0.010340 -0.047520
5.33987 4.61840 2.64476 -0.013566 -0.032496 -0.079656
5.44849 1.06100 9.45889 -0.089088 -0.015659 -0.061102
0.14134 4.84416 5.46283 0.091908 0.003650 0.035497
4.41168 0.08552 6.92168 0.032369 0.018189 0.050315
2.26192 2.47301 9.87179 -0.010011 0.080108 -0.072465
10.00455 1.16075 8.97506 0.045985 0.055797 -0.062901
8.62194 8.84353 4.20848 -0.016870 0.007780 0.044103
5.98037 1.71901 2.16278 -0.026139 -0.065222 -0.058605
9.96242 7.02861 0.65589 0.039165 0.036379 -0.041976
8.78101 3.48049 7.44227 0.025982 0.017039 0.072393
6.16409 2.54749 7.04823 -0.053747 -0.089847 -0.001423
1.39561 2.12206 2.37950 -0.002855 0.004176 -0.052715
5.86341 8.17806 5.43771 -0.033931 0.010939 0.023759
0.23455 9.51896 6.52733 0.059505 0.048086 -0.028839
5.00798 9.01088 2.64190 0.003370 -0.014590 0.001988
0.23503 6.95203 7.73676 0.021500 -0.017918 -0.035716
8.33810 5.87315 3.16272 -0.049603 -0.055090 -0.093746
9.22675 1.27230 1.83660 -0.049974 0.045071 0.008469
6.05020 7.38342 9.48980 -0.036513 0.043860 0.008277
4.90858 4.60923 1.03087 0.017050 -0.033946 -0.094304
2.03916 1.10984 3.54196 0.003192 -0.010666 -0.033333
2.30595 1.56966 1.08415 -0.034806 0.106103 -0.020406
3.70159 3.06583 9.24236 -0.065888 0.072037 0.110998
5.55094 4.00397 6.63450 -0.104879 0.030320 -0.033777
6.10257 8.21331 1.74541 0.011521 0.016203 -0.026879
6.22808 6.58785 5.56889 -0.054296 0.032276 -0.043827
4.21679 0.40513 8.52563 0.044828 0.001719 -0.054266
5.09261 1.58882 0.78813 -0.000762 0.030933 0.024671
8.28177 7.47703 3.40704 -0.025242 0.034406 0.046981
6.15389 2.31660 8.65619 -0.008079 0.043723 0.040511
5.38941 1.29436 6.35686 0.026144 -0.015087 -0.002500
0.49306 6.58260 9.33766 -0.017187 -0.016138 -0.004421
1.43441 1.55765 8.79495 0.012214 0.014298 0.052790
1.36134 4.43298 4.46317 0.007520 -0.026832 0.027422
8.76162 6.91644 7.61855 0.033217 -0.011876 -0.024315
1.07327 7.88419 1.33861 -0.041829 -0.053840 0.011528
7.72030 2.50484 6.58183 0.001828 0.016798 0.020569
9.22822 2.59066 8.76164 -0.007378 0.058318 -0.015345
6.83387 5.29518 2.85135 0.090234 -0.004880 -0.020906
4.86619 8.33902 4.13909 0.040308 -0.027118 0.036544
5.02008 8.67725 6.80968 0.000243 0.082632 -0.015433
9.84203 8.56023 5.28449 -0.022533 0.105069 0.021358
3.52076 8.87329 1.95798 0.020266 -0.047029 0.012260
5.66402 0.31789 2.94398 0.009904 0.030168 0.007053
0.76780 5.86638 6.59771 -0.003402 0.050532 0.032581
10.00004 3.49593 6.32955 0.012257 -0.030565 0.053766
9.01223 5.24484 4.55348 -0.014396 0.068926 -0.070016
2.80082 2.77262 5.44521 -0.039741 0.052339 -0.077778
9.68968 0.65085 0.35493 -0.016544 0.019976 0.008006
3.71113 5.99307 9.21689 -0.007590 -0.003767 0.024943
8.61603 8.09794 0.43215 -0.007904 -0.002310 0.004247
3.16767 0.04149 5.77894 -0.042756 -0.044382 0.027172
1.20732 8.36724 7.39248 -0.028730 -0.021804 -0.012913
5.38323 2.97555 3.14048 0.030089 0.044955 -0.071804
7.65469 2.00353 1.68984 0.061915 -0.019513 0.033141
0.69081 0.90261 5.91032 0.007864 -0.027556 0.037094
3.69463 5.01837 4.86630 0.017851 -0.094052 -0.078694
6.76193 9.96411 9.58423 -0.017648 0.013860 0.038746
9.31236 0.05660 3.19629 0.018080 0.001492 0.062125
1.84444 4.19759 0.25597 0.060848 -0.147114 0.069688
9.26642 10.05243 7.86205 -0.060953 0.042821 0.026785
3.97021 5.53294 3.51694 -0.045065 0.010144 0.036750
7.21916 9.36011 5.26906 0.047401 -0.014492 -0.058426
9.45816 5.56386 1.70666 0.023482 0.000217 0.022262
2.61270 4.02719 4.92460 0.069314 0.123321 0.079621
2.78747 6.41823 9.11075 -0.051632 0.065311 -0.072780
9.02650 9.04294 0.33026 -0.003609 -0.014442 0.012403
3.18856 9.36595 5.18831 0.008966 -0.010632 0.005290
2.00071 8.04317 6.82916 0.010195 0.029978 0.032925
5.06681 2.75398 4.08446 0.002676 0.003417 0.008913
7.66696 2.72698 0.95457 -0.048706 -0.043593 0.056224
-0.01276 1.64189 5.97912 0.050905 -0.013537 0.037031
6.91268 9.61979 8.55143 0.036019 -0.008262 -0.019674
9.42082 0.78672 4.02759 0.014725 -0.018246 0.051589
1.34134 4.76864 9.62786 -0.095269 0.013560 0.109163
8.39482 0.42937 7.47162 0.007104 0.021937 -0.019727
4.29492 6.57158 3.60020 -0.053507 -0.055049 -0.012158
7.63229 9.53587 6.26560 -0.032218 -0.045652 -0.004246
0.19300 5.11351 2.15768 0.023094 -0.004696 0.000675
7.62497 0.42631 9.83124 0.048329 -0.009304 -0.002895
0.19967 9.85955 3.11299 0.027032 -0.017524 -0.053092
1.36104 4.36780 1.21345 0.025702 -0.050650 0.032899
8.91396 9.19619 8.43995 -0.012910 -0.038453 0.027010
3.06917 5.55044 2.86594 -0.014668 -0.043018 -0.054439
6.76438 0.13612 4.93020 0.025942 -0.021348 -0.012567
9.02177 4.81590 1.02565 0.000515 -0.022740 0.042006
3.43646 5.79965 5.47704 -0.024384 0.016619 -0.008265
-----------------------------------------------------------------------------------
total drift: 0.024638 -0.048015 -0.000699
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.7387995794 eV
energy without entropy= -629.6830949893 energy(sigma->0) = -629.72023138
d Force = 0.1691867E-01[ 0.813E-02, 0.257E-01] d Energy = 0.1702447E-01-0.106E-03
d Force = 0.6360364E+01[ 0.640E+01, 0.632E+01] d Ewald = 0.6360339E+01 0.244E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.017024 1 .order -0.016919 -0.025703 -0.008134
(g-gl).g = 0.402E-01 g.g = 0.401E-01 gl.gl = 0.421E-01
g(Force) = 0.401E-01 g(Stress)= 0.000E+00 ortho = 0.681E-03
gamma = 0.95363
trial = 0.63088
opt step = 0.90853 (harmonic = 0.92298) maximal distance =0.03050133
next E = -629.740599 (d E = -0.01882)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.2566976E-02 (-0.2727304E+00)
number of electron 378.9999935 magnetization
augmentation part 18.6729070 magnetization
free energy = -0.629736239689E+03 energy without entropy= -0.629680528831E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 2) ---------------------------------------
eigenvalue-minimisations : 4440
total energy-change (2. order) :-0.4969251E-02 (-0.5720831E-02)
number of electron 378.9999935 magnetization
augmentation part 18.6737468 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8503
0.8503
free energy = -0.629741208940E+03 energy without entropy= -0.629685499498E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 3) ---------------------------------------
eigenvalue-minimisations : 4616
total energy-change (2. order) : 0.3674900E-03 (-0.1033642E-03)
number of electron 378.9999935 magnetization
augmentation part 18.6733118 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5013
1.0052 1.9974
free energy = -0.629740841450E+03 energy without entropy= -0.629685131523E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 4) ---------------------------------------
eigenvalue-minimisations : 4496
total energy-change (2. order) : 0.1562730E-03 (-0.1027349E-03)
number of electron 378.9999935 magnetization
augmentation part 18.6727968 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3021
2.1705 0.9146 0.8212
free energy = -0.629740685177E+03 energy without entropy= -0.629684972969E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 5) ---------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) :-0.7420855E-05 (-0.2476773E-04)
number of electron 378.9999935 magnetization
augmentation part 18.6728728 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2402
2.3259 0.8585 0.8882 0.8882
free energy = -0.629740692598E+03 energy without entropy= -0.629684980668E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 6) ---------------------------------------
eigenvalue-minimisations : 4216
total energy-change (2. order) : 0.4134286E-05 (-0.7223543E-05)
number of electron 378.9999935 magnetization
augmentation part 18.6728728 magnetization
free energy = -0.629740688463E+03 energy without entropy= -0.629684976997E+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 -86.7473 2 -84.7521 3 -86.4971 4 -86.1083 5 -86.4782
6 -86.2631 7 -86.3521 8 -86.2430 9 -86.4624 10 -86.9774
11 -87.0670 12 -86.2888 13 -86.4773 14 -85.8988 15 -86.5896
16 -86.5497 17 -86.1669 18 -86.7297 19 -85.8389 20 -86.7866
21 -85.8747 22 -87.0699 23 -86.6724 24 -86.6514 25 -86.1986
26 -73.0612 27 -72.7154 28 -72.6382 29 -72.3390 30 -72.2694
31 -72.8769 32 -72.7590 33 -73.0544 34 -72.8476 35 -72.5452
36 -72.5706 37 -72.5286 38 -72.9668 39 -72.6649 40 -72.6413
41 -72.9160 42 -72.1323 43 -72.6888 44 -72.5549 45 -72.5004
46 -72.6327 47 -73.0878 48 -73.3271 49 -72.1861 50 -72.7355
51 -72.8969 52 -72.7781 53 -72.6730 54 -72.8839 55 -73.0524
56 -72.9197 57 -65.3461 58 -64.8591 59 -65.0833 60 -64.8032
61 -64.7711 62 -65.2085 63 -64.6199 64 -64.7957 65 -49.9474
66 -50.2021 67 -49.9028 68 -49.9672 69 -50.7930 70 -49.9548
71 -50.1795 72 -30.4574 73 -36.2337 74 -35.6602 75 -36.0976
76 -35.8260 77 -35.7213 78 -35.9720 79 -35.5821 80 -34.4679
81 -34.4809 82 -34.1174 83 -34.4179 84 -34.0714 85 -34.4373
86 -34.3379 87 -34.3611 88 -34.4185 89 -34.2375 90 -34.2562
91 -33.8549 92 -34.2012 93 -34.1532 94 -35.5342
E-fermi : 4.4514 XC(G=0): -9.0627 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2737 2.00000
2 -18.1484 2.00000
3 -18.0108 2.00000
4 -17.7072 2.00000
5 -17.6328 2.00000
6 -17.5779 2.00000
7 -17.4446 2.00000
8 -17.3783 2.00000
9 -17.3150 2.00000
10 -17.2369 2.00000
11 -17.1708 2.00000
12 -17.0411 2.00000
13 -17.0193 2.00000
14 -16.9256 2.00000
15 -16.8556 2.00000
16 -16.8085 2.00000
17 -16.7595 2.00000
18 -16.7412 2.00000
19 -16.6765 2.00000
20 -16.6407 2.00000
21 -16.5726 2.00000
22 -16.5449 2.00000
23 -16.4943 2.00000
24 -16.4023 2.00000
25 -16.3624 2.00000
26 -16.3110 2.00000
27 -16.2634 2.00000
28 -16.2359 2.00000
29 -16.1985 2.00000
30 -16.1048 2.00000
31 -15.8703 2.00000
32 -13.8822 2.00000
33 -13.5307 2.00000
34 -13.4241 2.00000
35 -13.2130 2.00000
36 -12.9935 2.00000
37 -12.9765 2.00000
38 -12.6983 2.00000
39 -12.6518 2.00000
40 -10.0242 2.00000
41 -9.9609 2.00000
42 -9.5848 2.00000
43 -9.4869 2.00000
44 -9.2465 2.00000
45 -9.1023 2.00000
46 -8.5102 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 -4110.14209 -4112.07026 -3711.57701 303.18526 -363.45231 222.09371
Hartree 2686.83034 2564.31588 2826.34986 -16.82827 -240.83088 59.58298
E(xc) -1641.66000 -1641.21156 -1641.52084 0.21260 -0.47445 0.57036
Local -3843.62118 -3669.62027 -4332.66031 -262.51034 593.50542 -258.81758
n-local -105.00590 -101.58948 -99.37325 13.52826 -2.58254 -1.40006
augment 90.60097 88.95293 86.22972 -2.78614 -0.56774 -0.97897
Kinetic 6449.55852 6396.20190 6395.66437 -44.00338 12.21732 -29.41893
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 3.9383248 2.3568052 0.4902098 -9.2020068 -2.1851743 -8.3685028
in kB 6.0164594 3.6004198 0.7488787 -14.0576268 -3.3382245 -12.7843080
external PRESSURE = 3.4552526 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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0.106E+02 -.254E+02 0.231E+02 -.157E+02 0.227E+02 -.263E+02 0.514E+01 0.265E+01 0.321E+01 0.629E-03 -.431E-02 -.290E-02
0.602E+02 -.568E+02 -.412E+02 -.601E+02 0.556E+02 0.417E+02 0.859E-01 0.969E+00 -.478E+00 0.157E-02 0.797E-02 0.103E-01
0.351E+01 0.242E+02 -.239E+01 -.889E+00 -.248E+02 0.130E+01 -.271E+01 0.747E+00 0.112E+01 -.127E-02 0.456E-03 0.376E-03
0.383E+02 -.428E+02 0.760E+02 -.359E+02 0.433E+02 -.802E+02 -.250E+01 -.479E+00 0.429E+01 0.276E-03 0.439E-03 -.676E-02
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0.452E+02 -.339E+02 0.701E+01 -.518E+02 0.370E+02 -.768E+01 0.644E+01 -.300E+01 0.594E+00 0.452E-03 -.162E-04 0.712E-03
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0.161E+02 0.603E+02 0.351E+02 -.160E+02 -.661E+02 -.392E+02 -.174E+00 0.572E+01 0.412E+01 -.999E-04 -.270E-03 -.846E-03
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0.107E+02 0.112E+02 -.512E+02 -.129E+02 -.128E+02 0.579E+02 0.222E+01 0.154E+01 -.663E+01 0.337E-03 0.169E-03 -.922E-03
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0.423E+02 -.314E+02 0.110E+02 -.470E+02 0.366E+02 -.105E+02 0.474E+01 -.521E+01 -.437E+00 -.137E-03 0.129E-03 -.353E-03
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0.500E+01 -.406E+02 -.214E+02 -.439E+01 0.440E+02 0.253E+02 -.589E+00 -.336E+01 -.388E+01 -.188E-03 -.943E-04 -.543E-03
0.215E+02 -.165E+02 0.237E+02 -.243E+02 0.194E+02 -.275E+02 0.266E+01 -.291E+01 0.387E+01 -.162E-03 0.155E-02 0.121E-02
0.315E+02 -.105E+02 0.177E+02 -.358E+02 0.132E+02 -.196E+02 0.430E+01 -.271E+01 0.193E+01 -.348E-03 -.434E-04 -.136E-03
0.739E+01 -.295E+02 0.708E+01 -.576E+01 0.349E+02 -.662E+01 -.168E+01 -.547E+01 -.470E+00 0.182E-03 0.217E-03 -.126E-02
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-.362E+02 0.225E+02 -.125E+02 0.405E+02 -.247E+02 0.148E+02 -.434E+01 0.221E+01 -.228E+01 0.142E-03 0.801E-04 -.180E-03
-.292E+02 -.202E+02 -.107E+02 0.336E+02 0.233E+02 0.119E+02 -.434E+01 -.315E+01 -.127E+01 0.115E-03 -.519E-03 0.468E-03
-.381E+02 0.162E+02 0.896E+01 0.430E+02 -.179E+02 -.930E+01 -.486E+01 0.163E+01 0.292E+00 -.625E-03 -.587E-03 -.546E-03
0.219E+02 -.130E+02 -.412E+02 -.243E+02 0.138E+02 0.462E+02 0.243E+01 -.869E+00 -.492E+01 0.278E-03 0.109E-02 0.692E-03
0.114E+02 0.322E+02 -.188E+02 -.133E+02 -.367E+02 0.218E+02 0.185E+01 0.438E+01 -.290E+01 -.368E-03 -.547E-03 0.766E-03
0.456E+02 -.110E+02 0.357E+02 -.498E+02 0.110E+02 -.388E+02 0.425E+01 -.937E-01 0.302E+01 0.217E-03 0.339E-03 -.698E-03
0.684E+00 -.455E+02 0.156E+02 -.293E+01 0.502E+02 -.173E+02 0.227E+01 -.479E+01 0.170E+01 -.611E-04 0.148E-03 -.892E-03
0.159E+02 0.377E+02 0.271E+02 -.180E+02 -.413E+02 -.304E+02 0.212E+01 0.364E+01 0.336E+01 0.237E-03 0.245E-03 0.471E-03
0.206E+02 -.578E+02 -.475E+02 -.223E+02 0.632E+02 0.518E+02 0.164E+01 -.532E+01 -.426E+01 0.276E-03 0.549E-03 -.647E-03
-----------------------------------------------------------------------------------------------
0.554E+02 -.128E+03 -.267E+02 0.639E-13 0.178E-12 -.142E-12 -.553E+02 0.128E+03 0.267E+02 -.169E-01 -.261E-01 0.280E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10129 6.60257 8.47173 -0.032213 -0.017508 0.054002
7.98636 5.49901 8.32429 0.041767 0.004784 -0.002828
3.65631 4.53019 -0.03447 -0.027273 -0.147794 0.041921
2.07271 8.26576 2.60796 0.046953 -0.028188 -0.019341
6.90667 8.37317 0.32226 -0.018483 -0.070842 -0.033754
6.25650 5.49155 6.81450 0.044735 -0.025766 0.006805
2.15472 1.27556 5.17056 0.040576 -0.039234 -0.031690
5.34121 4.61958 2.64251 -0.053326 -0.062557 -0.070924
5.44954 1.06049 9.46044 -0.130874 -0.045574 -0.112580
0.14095 4.84357 5.46241 0.148330 -0.006538 0.076412
4.41282 0.08537 6.92168 0.009146 0.006842 0.072521
2.26074 2.47512 9.87502 0.012662 0.107713 -0.136931
10.00236 1.16273 8.97664 0.038855 0.091907 -0.094143
8.62206 8.84146 4.20717 0.017486 0.058437 0.122279
5.97770 1.71914 2.16453 -0.018377 -0.082966 -0.073146
9.96161 7.02570 0.65293 0.029243 0.045977 -0.031332
8.78048 3.48281 7.44264 0.065736 0.018758 0.074305
6.16436 2.54851 7.04971 -0.101303 -0.135749 -0.007613
1.39279 2.12321 2.38278 0.008983 -0.002301 -0.090283
5.86241 8.17663 5.43605 -0.036898 0.000671 0.047244
0.23457 9.52040 6.52840 0.067191 0.034347 -0.046308
5.00691 9.01067 2.64234 -0.016487 -0.024466 -0.014313
0.23505 6.95335 7.73463 0.015808 -0.045586 -0.062667
8.34026 5.87159 3.16274 -0.101207 -0.086341 -0.106644
9.22560 1.27053 1.83814 -0.061073 0.061805 -0.001545
6.04641 7.38281 9.49354 -0.020254 0.053154 0.022259
4.91232 4.60977 1.02786 0.014915 -0.031672 -0.097007
2.04004 1.11206 3.54318 -0.006105 -0.021063 -0.036498
2.30329 1.57097 1.08570 -0.042742 0.107804 0.011823
3.70245 3.06545 9.24113 -0.127367 0.078503 0.152139
5.54969 4.00353 6.63647 -0.110751 0.060983 -0.039930
6.10400 8.21396 1.74828 0.023327 0.017215 -0.044966
6.22756 6.58624 5.56815 -0.053756 0.046693 -0.053320
4.21725 0.40387 8.52656 0.062477 0.003177 -0.065488
5.09140 1.58764 0.78825 0.007339 0.040869 0.070025
8.28708 7.47564 3.40651 -0.047914 -0.025301 0.018784
6.15277 2.31597 8.65708 0.017023 0.055898 0.040924
5.38915 1.29482 6.35753 0.054415 0.004387 0.000563
0.49064 6.58016 9.33443 -0.009914 -0.018686 0.019433
1.43143 1.56102 8.79653 0.037004 0.031580 0.077226
1.36143 4.43193 4.46269 0.008714 -0.039497 0.035473
8.76190 6.91922 7.61597 0.014824 -0.022318 -0.021873
1.07346 7.88060 1.33503 -0.059349 -0.057159 -0.020868
7.71933 2.50814 6.58215 0.028067 0.006902 0.013496
9.22555 2.59430 8.76411 0.001320 0.022928 -0.019067
6.83367 5.29335 2.85067 0.200570 0.049011 -0.000632
4.86480 8.33652 4.13786 0.036794 -0.024073 0.054680
5.02083 8.67586 6.80951 -0.006416 0.097720 -0.023645
9.84223 8.56009 5.28550 -0.031379 0.128250 0.019656
3.52022 8.87310 1.95664 0.032452 -0.048585 0.002722
5.65965 0.31777 2.94572 0.023212 0.064581 0.005685
0.76863 5.86884 6.59428 -0.017644 0.041254 0.033627
10.00225 3.49542 6.33087 -0.018022 -0.017148 0.068915
9.01208 5.24206 4.55460 -0.057098 0.088739 -0.117700
2.80429 2.77128 5.44542 -0.049385 0.142762 -0.091883
9.68721 0.65164 0.35516 -0.017697 0.012204 0.026681
3.70950 5.99201 9.21288 0.058653 -0.017754 0.030251
8.61569 8.09706 0.43191 -0.001247 -0.026527 0.007072
3.16683 0.04141 5.78016 -0.030414 -0.041531 0.029730
1.20708 8.36746 7.39416 -0.011206 0.013970 -0.036877
5.38119 2.97672 3.14044 0.033606 0.051158 -0.100229
7.65328 2.00195 1.69310 0.056470 0.013058 -0.006724
0.69183 0.90447 5.91240 -0.010621 -0.031561 0.028050
3.69509 5.01984 4.86407 0.009834 -0.182436 -0.152156
6.76208 9.96291 9.58364 -0.021989 0.010227 0.058737
9.31343 0.05435 3.19614 0.014947 0.010059 0.069862
1.84645 4.20179 0.26052 0.106651 -0.191281 0.045083
9.26589 10.05422 7.86190 -0.095040 0.064537 0.034208
3.97010 5.53285 3.51282 -0.057934 0.016531 0.044009
7.21858 9.35786 5.26845 0.064025 0.000663 -0.074418
9.45933 5.56155 1.70598 0.034858 -0.012511 0.026591
2.61291 4.02630 4.92368 0.113069 0.134165 0.089882
2.78789 6.41850 9.11011 -0.110525 0.087976 -0.076520
9.02670 9.04139 0.32993 -0.000545 -0.002241 0.011275
3.18891 9.36753 5.18748 0.009208 -0.017411 0.004677
2.00156 8.04523 6.83050 -0.003558 0.034975 0.044362
5.06838 2.75662 4.08542 -0.007275 0.002395 0.029089
7.66577 2.72678 0.95717 -0.048138 -0.081789 0.094812
-0.01222 1.64387 5.97897 0.055606 -0.022475 0.041450
6.91255 9.61896 8.55097 0.033995 -0.012458 -0.024393
9.42411 0.78497 4.02726 0.012743 -0.031871 0.046766
1.33933 4.77500 9.63681 -0.094710 0.009959 0.112085
8.39348 0.43163 7.47051 0.034909 0.000403 -0.007115
4.28933 6.57364 3.59364 -0.049342 -0.069259 -0.007266
7.63197 9.53270 6.26556 -0.036739 -0.050570 -0.018310
0.19617 5.11486 2.15803 0.009006 0.003697 -0.006321
7.62491 0.42475 9.83071 0.059730 -0.004761 -0.000001
0.20012 9.85650 3.11027 0.032844 -0.021117 -0.049861
1.37036 4.36696 1.22213 0.018365 -0.043112 0.047472
8.91374 9.19846 8.44124 -0.014168 -0.032652 0.016129
3.07061 5.54620 2.85930 -0.020428 -0.049670 -0.039132
6.76617 0.13549 4.92915 0.026048 -0.036247 -0.004494
9.02649 4.80989 1.02641 -0.000626 -0.014766 0.050331
3.43558 5.80060 5.47138 -0.046678 0.081287 0.041210
-----------------------------------------------------------------------------------
total drift: 0.040022 -0.030717 0.001764
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.7406884634 eV
energy without entropy= -629.6849769967 energy(sigma->0) = -629.72211797
d Force = 0.1812086E-02[ 0.442E-04, 0.358E-02] d Energy = 0.1888884E-02-0.768E-04
d Force = 0.2826173E+01[ 0.283E+01, 0.282E+01] d Ewald = 0.2826171E+01 0.161E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.1512323E-02 (-0.1072353E+01)
number of electron 378.9999891 magnetization
augmentation part 18.6709500 magnetization
free energy = -0.629739180275E+03 energy without entropy= -0.629683468087E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 2) ---------------------------------------
eigenvalue-minimisations : 4424
total energy-change (2. order) :-0.1950361E-01 (-0.2223097E-01)
number of electron 378.9999891 magnetization
augmentation part 18.6741197 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8407
0.8407
free energy = -0.629758683889E+03 energy without entropy= -0.629702980248E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 3) ---------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) : 0.1315083E-02 (-0.3956968E-03)
number of electron 378.9999891 magnetization
augmentation part 18.6728747 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5059
1.0018 2.0100
free energy = -0.629757368806E+03 energy without entropy= -0.629701667161E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 4) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) : 0.5565021E-03 (-0.4106121E-03)
number of electron 378.9999891 magnetization
augmentation part 18.6716848 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2949
2.1854 0.9275 0.7719
free energy = -0.629756812304E+03 energy without entropy= -0.629701110100E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 5) ---------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) :-0.1782046E-04 (-0.9585041E-04)
number of electron 378.9999891 magnetization
augmentation part 18.6721694 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2614
2.3475 0.8715 0.9132 0.9132
free energy = -0.629756830124E+03 energy without entropy= -0.629701129194E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 6) ---------------------------------------
eigenvalue-minimisations : 4424
total energy-change (2. order) : 0.2085879E-04 (-0.3363755E-04)
number of electron 378.9999891 magnetization
augmentation part 18.6722526 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2615
2.3207 1.0302 1.0302 0.9632 0.9632
free energy = -0.629756809265E+03 energy without entropy= -0.629701109907E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 7) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.5037688E-05 (-0.3371082E-05)
number of electron 378.9999891 magnetization
augmentation part 18.6722526 magnetization
free energy = -0.629756804228E+03 energy without entropy= -0.629701104566E+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 -86.7406 2 -84.7504 3 -86.4985 4 -86.1078 5 -86.4789
6 -86.2604 7 -86.3503 8 -86.2495 9 -86.4737 10 -86.9811
11 -87.0793 12 -86.2955 13 -86.4786 14 -85.8805 15 -86.5906
16 -86.5459 17 -86.1629 18 -86.7349 19 -85.8260 20 -86.7812
21 -85.8738 22 -87.0802 23 -86.6646 24 -86.6319 25 -86.1834
26 -73.0702 27 -72.7304 28 -72.6318 29 -72.3303 30 -72.2937
31 -72.8684 32 -72.7629 33 -73.0433 34 -72.8711 35 -72.5570
36 -72.5501 37 -72.5390 38 -72.9880 39 -72.6745 40 -72.6498
41 -72.9160 42 -72.1250 43 -72.7024 44 -72.5510 45 -72.4996
46 -72.6337 47 -73.0939 48 -73.3301 49 -72.1715 50 -72.7527
51 -72.9051 52 -72.7908 53 -72.6732 54 -72.8598 55 -73.0502
56 -72.9056 57 -65.3475 58 -64.8592 59 -65.0814 60 -64.8025
61 -64.7732 62 -65.2008 63 -64.6194 64 -64.8085 65 -49.9482
66 -50.1933 67 -49.8992 68 -49.9645 69 -50.8009 70 -49.9516
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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 -4119.31277 -4106.88632 -3710.51225 307.41033 -363.70812 222.48808
Hartree 2678.98281 2568.03281 2827.32788 -15.72619 -242.21118 59.43426
E(xc) -1641.66513 -1641.21345 -1641.51937 0.20629 -0.48915 0.57073
Local -3826.77108 -3678.45067 -4334.81144 -267.51764 595.32499 -258.93040
n-local -104.87318 -101.35932 -99.26921 13.68427 -2.35338 -1.37491
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Kinetic 6449.76247 6395.96698 6395.58466 -44.06564 12.09904 -29.55235
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.0937543 2.4132467 0.4185711 -8.8077640 -1.9260100 -8.3472668
in kB 6.2539043 3.6866439 0.6394384 -13.4553540 -2.9423070 -12.7518664
external PRESSURE = 3.5266622 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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0.602E+02 -.571E+02 -.407E+02 -.602E+02 0.560E+02 0.411E+02 0.587E-01 0.961E+00 -.439E+00 0.650E-02 0.633E-03 0.568E-02
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0.382E+02 -.431E+02 0.757E+02 -.357E+02 0.436E+02 -.799E+02 -.253E+01 -.565E+00 0.420E+01 -.176E-02 -.166E-04 -.484E-02
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0.113E+02 0.322E+02 -.188E+02 -.131E+02 -.365E+02 0.217E+02 0.182E+01 0.437E+01 -.290E+01 -.478E-03 0.956E-04 0.505E-03
0.454E+02 -.107E+02 0.356E+02 -.496E+02 0.107E+02 -.387E+02 0.421E+01 -.531E-01 0.305E+01 0.573E-03 0.274E-03 -.699E-03
0.574E+00 -.456E+02 0.155E+02 -.280E+01 0.503E+02 -.172E+02 0.225E+01 -.479E+01 0.170E+01 -.828E-03 0.355E-03 -.155E-03
0.157E+02 0.377E+02 0.269E+02 -.178E+02 -.414E+02 -.301E+02 0.208E+01 0.366E+01 0.333E+01 0.150E-03 0.145E-04 -.209E-03
0.207E+02 -.578E+02 -.471E+02 -.223E+02 0.631E+02 0.513E+02 0.164E+01 -.529E+01 -.418E+01 0.777E-04 0.405E-03 0.127E-03
-----------------------------------------------------------------------------------------------
0.551E+02 -.130E+03 -.266E+02 -.568E-13 0.369E-12 0.995E-13 -.550E+02 0.130E+03 0.266E+02 -.263E-01 0.650E-02 0.746E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09988 6.60317 8.47376 0.021355 -0.014276 -0.028245
7.98923 5.50472 8.32550 0.023891 0.013528 -0.028415
3.66103 4.52827 -0.03771 -0.076253 -0.039601 0.055117
2.07031 8.26422 2.59723 0.035732 -0.030565 0.057770
6.90589 8.37060 0.32394 0.007921 -0.016072 -0.029139
6.25649 5.49043 6.81464 0.043198 0.015299 0.014081
2.15621 1.27757 5.17171 0.031148 -0.061803 -0.010107
5.34260 4.62048 2.63663 -0.023682 -0.014225 -0.038964
5.44871 1.05851 9.46094 -0.083727 -0.028803 -0.040833
0.14346 4.84229 5.46329 0.038732 -0.013664 0.015232
4.41521 0.08523 6.92328 -0.053102 -0.039163 -0.025560
2.25874 2.48154 9.87824 -0.022463 0.043316 -0.097412
9.99900 1.16856 8.97762 -0.029561 0.086217 -0.044337
8.62269 8.83875 4.20734 0.057380 0.041997 0.118709
5.97216 1.71758 2.16630 0.059025 -0.036604 -0.052172
9.96070 7.02112 0.64655 -0.049429 -0.000440 0.017397
8.78089 3.48769 7.44498 0.051281 0.026081 0.025835
6.16267 2.54751 7.05237 -0.061068 -0.001410 -0.014352
1.38755 2.12538 2.38710 -0.003847 0.004989 -0.098658
5.85968 8.17391 5.43389 0.015414 0.005345 0.062709
0.23608 9.52393 6.52943 0.012661 0.002333 -0.000764
5.00448 9.00971 2.64286 0.019295 -0.023576 -0.004867
0.23543 6.95491 7.72919 -0.023115 -0.039496 -0.025415
8.34218 5.86670 3.16045 -0.028763 -0.015340 -0.063912
9.22206 1.26848 1.84107 -0.017504 0.048247 0.001609
6.03869 7.38279 9.50121 -0.022804 0.030909 0.009631
4.91983 4.61011 1.01994 0.035606 -0.029041 -0.063958
2.04160 1.11586 3.54471 -0.015191 -0.041074 -0.026309
2.29723 1.57584 1.08894 -0.015578 0.108327 -0.024946
3.70133 3.06642 9.24210 -0.115559 0.008448 0.101471
5.54486 4.00403 6.63938 -0.084284 0.020029 -0.020430
6.10727 8.21559 1.75281 0.011171 0.029462 -0.036426
6.22538 6.58415 5.56556 -0.052821 0.012296 -0.015919
4.21949 0.40151 8.52691 0.021083 0.007286 -0.051315
5.08925 1.58627 0.79001 -0.009243 0.019363 -0.015286
8.29626 7.47243 3.40590 -0.063470 -0.074339 -0.005033
6.15099 2.31598 8.65968 0.015824 0.044821 0.039590
5.38984 1.29580 6.35883 0.031424 -0.049574 -0.019324
0.48576 6.57505 9.32863 0.016898 -0.028068 -0.002937
1.42652 1.56819 8.80125 0.079910 0.047216 0.057674
1.36180 4.42903 4.46255 0.043226 -0.039646 0.058100
8.76276 6.92409 7.61053 -0.012797 -0.039583 -0.017156
1.07252 7.87243 1.32768 -0.019675 -0.018368 -0.037584
7.71808 2.51462 6.58305 0.015267 0.002996 0.034195
9.22043 2.60179 8.76845 0.036038 -0.043873 0.007589
6.83767 5.29092 2.84933 0.096601 0.021655 -0.029039
4.86294 8.33118 4.13670 -0.001652 0.008461 0.022359
5.02212 8.67534 6.80867 -0.014934 0.112231 -0.017590
9.84193 8.56264 5.28785 -0.002060 0.133746 0.041142
3.51988 8.87167 1.95413 0.044336 -0.044957 -0.031352
5.65174 0.31897 2.94921 0.011486 0.028784 0.020808
0.76985 5.87449 6.58842 -0.002772 -0.007243 0.012931
10.00611 3.49408 6.33493 -0.031194 0.041516 0.069654
9.01053 5.23865 4.55416 0.030824 0.041709 -0.048730
2.80988 2.77184 5.44381 -0.056445 0.166578 -0.068421
9.68206 0.65342 0.35618 -0.001043 0.021551 -0.011091
3.70765 5.98958 9.20584 -0.028887 -0.025713 0.063256
8.61500 8.09480 0.43160 0.005745 -0.048920 -0.004064
3.16456 0.04034 5.78317 0.023356 -0.014325 0.063620
1.20638 8.36819 7.39656 0.001870 0.075842 -0.052243
5.37798 2.98007 3.13817 0.003913 -0.020592 -0.024393
7.65179 1.99920 1.69923 -0.037472 0.013083 0.001236
0.69357 0.90734 5.91701 0.041327 0.000191 -0.019049
3.69619 5.01867 4.85646 0.007235 -0.001860 -0.059458
6.76188 9.96083 9.58380 -0.015572 0.002719 0.030066
9.31583 0.05024 3.19737 0.017075 0.034552 0.033326
1.85266 4.20569 0.27025 0.037490 -0.101647 -0.013501
9.26280 10.05909 7.86238 -0.037878 0.022316 0.032200
3.96861 5.53305 3.50586 -0.061151 -0.047046 -0.057206
7.21885 9.35357 5.26563 0.016956 0.010296 -0.030020
9.46233 5.55683 1.70525 0.042084 -0.010260 -0.018101
2.61578 4.02752 4.92387 0.060858 0.062068 0.031665
2.78629 6.42096 9.10719 -0.058145 0.046786 -0.058867
9.02708 9.03835 0.32953 -0.004113 0.012191 0.011775
3.18977 9.37018 5.18600 0.015731 -0.032970 0.001483
2.00310 8.04996 6.83404 0.001948 0.034537 0.045038
5.07122 2.76176 4.08790 0.015580 0.033021 -0.054922
7.66242 2.72461 0.96424 -0.038130 -0.071275 0.085917
-0.00995 1.64717 5.97959 0.038024 -0.016898 0.049848
6.91306 9.61709 8.54954 0.020119 -0.003383 0.020799
9.43073 0.78091 4.02764 0.018723 -0.037254 0.052353
1.33339 4.78744 9.65648 -0.029371 -0.047372 0.177988
8.39169 0.43598 7.46823 0.021842 -0.004389 -0.007938
4.27751 6.57607 3.58088 -0.029020 -0.044994 0.018883
7.63055 9.52549 6.26508 -0.041724 -0.052809 -0.046475
0.20248 5.11755 2.15857 0.000773 0.010464 -0.005923
7.62612 0.42164 9.82969 0.048113 -0.007785 0.004432
0.20171 9.85019 3.10395 0.019081 -0.017387 -0.037628
1.38868 4.36442 1.23985 0.028634 -0.051997 0.039050
8.91301 9.20211 8.44407 -0.008523 0.009903 -0.016720
3.07293 5.53696 2.84568 -0.025503 -0.056923 -0.001047
6.77017 0.13347 4.92703 0.020991 -0.041555 0.001240
9.03554 4.79803 1.02897 0.003795 0.001653 0.061155
3.43287 5.80420 5.46140 -0.008463 -0.016208 -0.015380
-----------------------------------------------------------------------------------
total drift: 0.053129 -0.042591 0.009604
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.7568042278 eV
energy without entropy= -629.7011045663 energy(sigma->0) = -629.73823767
d Force = 0.1593494E-01[ 0.108E-01, 0.210E-01] d Energy = 0.1611576E-01-0.181E-03
d Force = 0.2921971E+01[ 0.297E+01, 0.288E+01] d Ewald = 0.2922005E+01-0.334E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.016116 1 .order -0.015935 -0.021027 -0.010843
(g-gl).g = 0.471E-01 g.g = 0.461E-01 gl.gl = 0.401E-01
g(Force) = 0.461E-01 g(Stress)= 0.000E+00 ortho = 0.159E-03
gamma = 1.17551
trial = 0.45412
opt step = 0.85673 (harmonic = 0.93765) maximal distance =0.03711258
next E = -629.761737 (d E = -0.02105)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.7989876E-02 (-0.8427651E+00)
number of electron 378.9999857 magnetization
augmentation part 18.6703573 magnetization
free energy = -0.629748819389E+03 energy without entropy= -0.629693120745E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 2) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) :-0.1530527E-01 (-0.1746632E-01)
number of electron 378.9999857 magnetization
augmentation part 18.6730213 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8391
0.8391
free energy = -0.629764124658E+03 energy without entropy= -0.629708435113E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 3) ---------------------------------------
eigenvalue-minimisations : 4592
total energy-change (2. order) : 0.1046013E-02 (-0.3119692E-03)
number of electron 378.9999857 magnetization
augmentation part 18.6719931 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5026
1.0028 2.0024
free energy = -0.629763078645E+03 energy without entropy= -0.629707391866E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 4) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) : 0.4492815E-03 (-0.3224310E-03)
number of electron 378.9999857 magnetization
augmentation part 18.6710208 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2937
2.1798 0.9288 0.7726
free energy = -0.629762629363E+03 energy without entropy= -0.629706943092E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 5) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) :-0.1461516E-04 (-0.7587892E-04)
number of electron 378.9999857 magnetization
augmentation part 18.6714348 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2580
2.3393 0.8703 0.9112 0.9112
free energy = -0.629762643978E+03 energy without entropy= -0.629706958959E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 6) ---------------------------------------
eigenvalue-minimisations : 4392
total energy-change (2. order) : 0.1638142E-04 (-0.2639822E-04)
number of electron 378.9999857 magnetization
augmentation part 18.6714993 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2599
2.3153 1.0312 1.0312 0.9609 0.9609
free energy = -0.629762627597E+03 energy without entropy= -0.629706944159E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 7) ---------------------------------------
eigenvalue-minimisations : 2848
total energy-change (2. order) : 0.3983470E-05 (-0.2600828E-05)
number of electron 378.9999857 magnetization
augmentation part 18.6714993 magnetization
free energy = -0.629762623614E+03 energy without entropy= -0.629706939881E+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 -86.2580 7 -86.3489 8 -86.2549 9 -86.4845 10 -86.9835
11 -87.0913 12 -86.3026 13 -86.4799 14 -85.8636 15 -86.5919
16 -86.5420 17 -86.1595 18 -86.7403 19 -85.8148 20 -86.7763
21 -85.8730 22 -87.0890 23 -86.6574 24 -86.6138 25 -86.1699
26 -73.0778 27 -72.7440 28 -72.6258 29 -72.3228 30 -72.3164
31 -72.8612 32 -72.7659 33 -73.0333 34 -72.8929 35 -72.5678
36 -72.5306 37 -72.5491 38 -73.0075 39 -72.6826 40 -72.6580
41 -72.9157 42 -72.1185 43 -72.7137 44 -72.5474 45 -72.4993
46 -72.6334 47 -73.0991 48 -73.3331 49 -72.1581 50 -72.7679
51 -72.9121 52 -72.8013 53 -72.6730 54 -72.8375 55 -73.0488
56 -72.8930 57 -65.3486 58 -64.8587 59 -65.0803 60 -64.8019
61 -64.7748 62 -65.1941 63 -64.6191 64 -64.8203 65 -49.9491
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81 -34.4681 82 -34.0631 83 -34.4100 84 -34.0968 85 -34.4143
86 -34.3071 87 -34.3463 88 -34.3980 89 -34.2281 90 -34.2219
91 -33.8517 92 -34.1982 93 -34.1205 94 -35.4939
E-fermi : 4.4842 XC(G=0): -9.0627 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 -4127.43472 -4102.39360 -3709.54912 311.15245 -363.89952 222.84269
Hartree 2672.04982 2571.24869 2828.20935 -14.74520 -243.40843 59.31411
E(xc) -1641.66461 -1641.21048 -1641.51294 0.20073 -0.50212 0.57091
Local -3811.86777 -3686.10155 -4336.74935 -271.95516 596.87638 -259.05215
n-local -104.76347 -101.14501 -99.19174 13.81966 -2.15445 -1.33815
augment 90.58255 88.93679 86.24850 -2.81079 -0.60649 -0.98605
Kinetic 6449.90857 6395.73246 6395.48155 -44.11670 11.99165 -29.66793
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.1880295 2.4449692 0.3139125 -8.4550110 -1.7029744 -8.3165683
in kB 6.3979256 3.7351054 0.4795546 -12.9164639 -2.6015824 -12.7049693
external PRESSURE = 3.5375285 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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-----------------------------------------------------------------------------------------------
0.548E+02 -.131E+03 -.266E+02 0.291E-12 -.156E-12 0.711E-13 -.547E+02 0.131E+03 0.266E+02 -.245E-01 0.585E-02 0.756E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09863 6.60371 8.47556 0.070076 -0.010846 -0.099832
7.99178 5.50979 8.32656 0.011883 0.024523 -0.056138
3.66522 4.52657 -0.04058 -0.126103 0.056092 0.068578
2.06818 8.26285 2.58772 0.022134 -0.034211 0.122441
6.90521 8.36832 0.32544 0.031568 0.028671 -0.019913
6.25648 5.48944 6.81477 0.042881 0.050384 0.020235
2.15753 1.27936 5.17272 0.022203 -0.081661 0.005493
5.34384 4.62128 2.63143 0.006945 0.034867 -0.016780
5.44797 1.05675 9.46139 -0.041013 -0.018087 0.025320
0.14568 4.84115 5.46407 -0.059421 -0.020456 -0.037644
4.41733 0.08510 6.92470 -0.106635 -0.075030 -0.108966
2.25697 2.48723 9.88109 -0.057064 -0.018680 -0.065093
9.99603 1.17372 8.97849 -0.092139 0.080420 -0.002407
8.62324 8.83635 4.20748 0.094322 0.024296 0.118762
5.96726 1.71619 2.16786 0.126784 0.002511 -0.033673
9.95989 7.01706 0.64090 -0.121526 -0.047088 0.055554
8.78126 3.49201 7.44706 0.045260 0.038589 -0.011175
6.16116 2.54662 7.05473 -0.017315 0.115909 -0.024335
1.38291 2.12729 2.39094 -0.021582 0.010058 -0.109768
5.85726 8.17149 5.43199 0.065167 0.012038 0.081065
0.23742 9.52706 6.53034 -0.038034 -0.033580 0.042993
5.00233 9.00887 2.64332 0.042534 -0.025707 0.004242
0.23576 6.95628 7.72435 -0.058685 -0.038526 0.001382
8.34389 5.86236 3.15841 0.033055 0.052653 -0.032680
9.21892 1.26666 1.84367 0.018857 0.037378 0.009491
6.03184 7.38278 9.50802 -0.025073 0.012881 -0.000025
4.92648 4.61042 1.01292 0.052116 -0.026238 -0.036191
2.04299 1.11923 3.54607 -0.023122 -0.058125 -0.018899
2.29186 1.58016 1.09181 0.007010 0.109512 -0.058238
3.70034 3.06728 9.24296 -0.105323 -0.055323 0.055878
5.54057 4.00448 6.64196 -0.061697 -0.015569 -0.004829
6.11017 8.21703 1.75683 0.000635 0.040053 -0.028681
6.22345 6.58230 5.56326 -0.052544 -0.017941 0.016890
4.22148 0.39943 8.52722 -0.015343 0.010696 -0.038862
5.08734 1.58505 0.79157 -0.023636 0.000443 -0.090265
8.30439 7.46957 3.40536 -0.078878 -0.116877 -0.025199
6.14941 2.31599 8.66199 0.014487 0.034509 0.038798
5.39045 1.29666 6.35999 0.011445 -0.097687 -0.036589
0.48144 6.57052 9.32349 0.041415 -0.035444 -0.023663
1.42216 1.57454 8.80544 0.119007 0.061524 0.042531
1.36213 4.42646 4.46242 0.075276 -0.038882 0.078320
8.76353 6.92840 7.60571 -0.038191 -0.053039 -0.013581
1.07169 7.86519 1.32116 0.015325 0.016850 -0.052448
7.71697 2.52037 6.58386 0.002485 -0.000623 0.054364
9.21590 2.60844 8.77230 0.066967 -0.103289 0.030829
6.84123 5.28877 2.84815 0.002291 -0.002074 -0.054704
4.86129 8.32645 4.13567 -0.035814 0.038288 -0.006669
5.02327 8.67488 6.80792 -0.022525 0.126525 -0.011445
9.84166 8.56489 5.28994 0.024047 0.139552 0.059869
3.51958 8.87040 1.95190 0.055242 -0.041953 -0.062014
5.64474 0.32003 2.95231 0.000084 -0.001923 0.033481
0.77092 5.87949 6.58322 0.010711 -0.051709 -0.004737
10.00952 3.49289 6.33852 -0.042688 0.092049 0.071140
9.00915 5.23564 4.55377 0.107739 0.001000 0.010759
2.81483 2.77233 5.44239 -0.060879 0.188168 -0.047110
9.67750 0.65500 0.35709 0.014864 0.030929 -0.043829
3.70601 5.98742 9.19960 -0.106838 -0.032742 0.091519
8.61439 8.09279 0.43132 0.012114 -0.068490 -0.013958
3.16255 0.03939 5.78583 0.071173 0.008894 0.092824
1.20575 8.36884 7.39870 0.015068 0.130817 -0.066002
5.37515 2.98304 3.13616 -0.020659 -0.083607 0.041430
7.65047 1.99676 1.70467 -0.121055 0.012561 0.008310
0.69511 0.90990 5.92110 0.087793 0.029291 -0.059603
3.69716 5.01764 4.84971 0.004994 0.156822 0.021785
6.76171 9.95898 9.58395 -0.010128 -0.001700 0.005549
9.31796 0.04660 3.19847 0.018464 0.054920 0.001157
1.85816 4.20914 0.27888 -0.025512 -0.018750 -0.057002
9.26005 10.06341 7.86280 0.011630 -0.011158 0.033810
3.96729 5.53322 3.49970 -0.063368 -0.099496 -0.146883
7.21909 9.34976 5.26313 -0.023119 0.020055 0.009980
9.46499 5.55265 1.70460 0.051120 -0.014777 -0.059102
2.61832 4.02860 4.92405 0.013095 -0.001337 -0.020215
2.78486 6.42313 9.10460 -0.011351 0.009781 -0.043494
9.02742 9.03566 0.32918 -0.006913 0.025091 0.012487
3.19055 9.37254 5.18469 0.021966 -0.045894 -0.000642
2.00446 8.05416 6.83718 0.006529 0.034419 0.046245
5.07375 2.76631 4.09010 0.035415 0.059922 -0.130083
7.65945 2.72269 0.97051 -0.028840 -0.061678 0.078349
-0.00795 1.65010 5.98014 0.023038 -0.012145 0.057304
6.91351 9.61543 8.54828 0.008143 0.004449 0.060586
9.43659 0.77731 4.02798 0.024226 -0.042256 0.056907
1.32813 4.79848 9.67392 0.033380 -0.101592 0.238099
8.39010 0.43984 7.46621 0.010897 -0.008856 -0.008340
4.26702 6.57824 3.56956 -0.012287 -0.026459 0.041760
7.62929 9.51911 6.26465 -0.045698 -0.054535 -0.071255
0.20807 5.11992 2.15905 -0.007607 0.017235 -0.006296
7.62718 0.41888 9.82879 0.038238 -0.010271 0.008679
0.20312 9.84459 3.09834 0.006143 -0.013632 -0.026537
1.40493 4.36217 1.25556 0.039767 -0.060823 0.026288
8.91236 9.20535 8.44659 -0.003437 0.047435 -0.045539
3.07499 5.52877 2.83360 -0.027222 -0.062769 0.034604
6.77372 0.13168 4.92515 0.017171 -0.046597 0.006423
9.04357 4.78752 1.03123 0.008618 0.018186 0.072161
3.43046 5.80739 5.45254 0.025467 -0.101113 -0.063334
-----------------------------------------------------------------------------------
total drift: 0.036506 -0.060805 0.000233
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.7626236136 eV
energy without entropy= -629.7069398815 energy(sigma->0) = -629.74406237
d Force = 0.5713206E-02[ 0.181E-02, 0.961E-02] d Energy = 0.5819386E-02-0.106E-03
d Force = 0.2666090E+01[ 0.270E+01, 0.263E+01] d Ewald = 0.2666120E+01-0.294E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.1444594E-02 (-0.1155664E+01)
number of electron 378.9999829 magnetization
augmentation part 18.6746769 magnetization
free energy = -0.629761183003E+03 energy without entropy= -0.629705511560E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 2) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) :-0.2122964E-01 (-0.2446939E-01)
number of electron 378.9999829 magnetization
augmentation part 18.6748278 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8702
0.8702
free energy = -0.629782412643E+03 energy without entropy= -0.629726759081E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 3) ---------------------------------------
eigenvalue-minimisations : 4568
total energy-change (2. order) : 0.1600059E-02 (-0.4663250E-03)
number of electron 378.9999829 magnetization
augmentation part 18.6735261 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4800
1.0124 1.9477
free energy = -0.629780812584E+03 energy without entropy= -0.629725166623E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 4) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) : 0.6294119E-03 (-0.4556548E-03)
number of electron 378.9999829 magnetization
augmentation part 18.6729228 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2848
2.1223 0.9416 0.7904
free energy = -0.629780183173E+03 energy without entropy= -0.629724543452E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 5) ---------------------------------------
eigenvalue-minimisations : 4424
total energy-change (2. order) :-0.1613696E-04 (-0.1041107E-03)
number of electron 378.9999829 magnetization
augmentation part 18.6729917 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2605
2.3075 0.8689 0.9328 0.9328
free energy = -0.629780199310E+03 energy without entropy= -0.629724561894E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 6) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.1543594E-04 (-0.3648801E-04)
number of electron 378.9999829 magnetization
augmentation part 18.6729107 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2586
2.3059 1.0429 1.0429 0.9506 0.9506
free energy = -0.629780183874E+03 energy without entropy= -0.629724549248E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 7) ---------------------------------------
eigenvalue-minimisations : 2896
total energy-change (2. order) : 0.4472891E-05 (-0.3154855E-05)
number of electron 378.9999829 magnetization
augmentation part 18.6729107 magnetization
free energy = -0.629780179401E+03 energy without entropy= -0.629724544339E+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 -86.2706 7 -86.3575 8 -86.2563 9 -86.4734 10 -86.9841
11 -87.0771 12 -86.2757 13 -86.4835 14 -85.8777 15 -86.5852
16 -86.5403 17 -86.1737 18 -86.7393 19 -85.8109 20 -86.7872
21 -85.8758 22 -87.0822 23 -86.6621 24 -86.6044 25 -86.1730
26 -73.0860 27 -72.7435 28 -72.6133 29 -72.3143 30 -72.3096
31 -72.8595 32 -72.7658 33 -73.0420 34 -72.8835 35 -72.5612
36 -72.5231 37 -72.5310 38 -72.9907 39 -72.6813 40 -72.6546
41 -72.9039 42 -72.1381 43 -72.7060 44 -72.5461 45 -72.5200
46 -72.6355 47 -73.0956 48 -73.3471 49 -72.1861 50 -72.7666
51 -72.9015 52 -72.8081 53 -72.6914 54 -72.8311 55 -73.0325
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61 -64.7563 62 -65.1994 63 -64.6239 64 -64.8070 65 -49.9461
66 -50.1907 67 -49.8767 68 -49.9671 69 -50.8079 70 -49.9571
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81 -34.4770 82 -34.0743 83 -34.4085 84 -34.0840 85 -34.4346
86 -34.3084 87 -34.3328 88 -34.3956 89 -34.2074 90 -34.2322
91 -33.8786 92 -34.2183 93 -34.1319 94 -35.5171
E-fermi : 4.4954 XC(G=0): -9.0619 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 -4129.74369 -4100.67519 -3710.10710 309.14778 -364.90098 223.40503
Hartree 2667.99327 2573.85259 2828.33003 -14.76944 -244.02933 59.03216
E(xc) -1641.74877 -1641.28687 -1641.58631 0.21454 -0.50868 0.57360
Local -3805.46729 -3690.51033 -4336.13875 -270.39474 598.43726 -259.03663
n-local -104.53736 -101.30444 -99.39527 13.55918 -2.04412 -1.32118
augment 90.54077 88.94647 86.24742 -2.79317 -0.62377 -0.98631
Kinetic 6450.24294 6396.31997 6395.80025 -43.88423 11.76292 -29.86068
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.6575462 2.7198812 0.5279362 -8.9200766 -1.9067005 -8.1940247
in kB 7.1151921 4.1550800 0.8065121 -13.6269306 -2.9128085 -12.5177630
external PRESSURE = 4.0255947 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
-----------------------------------------------------------------------------------------------
0.464E+02 0.180E+02 0.575E+02 -.456E+02 -.222E+02 -.605E+02 -.889E+00 0.413E+01 0.294E+01 0.192E-02 0.253E-02 -.128E-02
0.347E+02 0.547E+02 -.906E+02 -.386E+02 -.589E+02 0.951E+02 0.389E+01 0.422E+01 -.450E+01 0.968E-03 0.152E-02 -.101E-02
0.354E+02 -.783E+02 -.139E+02 -.415E+02 0.790E+02 0.143E+02 0.600E+01 -.611E+00 -.296E+00 -.222E-02 0.170E-02 0.105E-03
0.310E+02 0.433E+02 -.802E+02 -.333E+02 -.451E+02 0.895E+02 0.226E+01 0.178E+01 -.921E+01 -.163E-02 -.409E-03 0.126E-02
-.254E+02 0.935E+01 0.109E+02 0.253E+02 -.388E+01 -.135E+02 0.126E+00 -.542E+01 0.256E+01 0.128E-02 -.599E-03 -.907E-03
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-----------------------------------------------------------------------------------------------
0.535E+02 -.130E+03 -.268E+02 -.320E-12 -.270E-12 -.767E-12 -.534E+02 0.130E+03 0.268E+02 -.945E-02 -.484E-02 0.425E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09908 6.60401 8.47494 -0.018033 -0.034004 -0.028859
7.99486 5.51596 8.32628 -0.011528 0.013132 -0.051123
3.66653 4.52615 -0.04193 -0.097067 0.085904 0.066097
2.06642 8.26048 2.58050 0.016277 -0.033322 0.089372
6.90527 8.36658 0.32656 0.010211 0.057028 -0.002803
6.25758 5.48965 6.81543 0.010322 -0.006400 -0.008436
2.15955 1.27920 5.17397 0.088222 0.058540 -0.019626
5.34537 4.62305 2.62531 0.041112 -0.026159 -0.004268
5.44610 1.05437 9.46253 0.011095 0.005811 -0.014959
0.14658 4.83938 5.46395 -0.019995 -0.017274 -0.065710
4.41689 0.08302 6.92344 -0.018756 0.030993 -0.005151
2.25357 2.49296 9.88253 -0.026128 0.004969 0.016390
9.99040 1.18143 8.97937 0.045864 -0.019796 0.031713
8.62628 8.83436 4.21071 0.026051 -0.075488 -0.036496
5.96517 1.71474 2.16870 0.019045 0.011774 0.000299
9.95587 7.01142 0.63616 -0.041166 -0.062059 0.038982
8.78283 3.49772 7.44904 -0.020727 0.000654 0.018637
6.15908 2.54864 7.05668 -0.027232 0.047376 0.009942
1.37729 2.12964 2.39229 -0.007262 -0.013432 -0.051409
5.85630 8.16916 5.43199 0.026224 0.027079 0.006163
0.23791 9.52960 6.53245 -0.034294 0.072156 0.102632
5.00107 9.00728 2.64393 0.043036 0.010481 0.005601
0.23461 6.95679 7.71912 0.007568 0.006230 0.028853
8.34660 5.85899 3.15535 0.080512 0.005417 -0.003182
9.21599 1.26564 1.84675 0.023267 0.031845 -0.018168
6.02373 7.38309 9.51545 -0.028241 -0.015057 -0.029426
4.93508 4.61007 1.00433 0.036102 -0.021623 -0.013473
2.04390 1.12140 3.54707 -0.036505 -0.045669 -0.028205
2.28619 1.58770 1.09343 0.026521 0.067647 -0.036876
3.69654 3.06679 9.24533 -0.040255 -0.066707 0.001746
5.53430 4.00456 6.64465 -0.021107 0.061088 0.005974
6.11335 8.21964 1.76048 0.025671 0.032098 -0.039758
6.21999 6.57982 5.56120 -0.041631 -0.023165 0.041684
4.22326 0.39743 8.52655 -0.051071 -0.000090 -0.052108
5.08465 1.58374 0.79094 -0.006925 -0.003535 -0.020851
8.31123 7.46345 3.40411 -0.047651 0.083247 0.064137
6.14805 2.31689 8.66551 0.002437 0.012862 -0.007954
5.39140 1.29509 6.36030 0.038702 -0.055494 -0.012541
0.47779 6.56467 9.31727 0.026232 -0.027596 -0.016391
1.42048 1.58306 8.81110 -0.044621 -0.028271 -0.060704
1.36442 4.42266 4.46431 -0.008262 0.007092 0.063286
8.76338 6.93174 7.60010 -0.064466 -0.036810 -0.025495
1.07118 7.85773 1.31270 0.048976 0.042898 -0.010881
7.71582 2.52663 6.58614 0.011314 0.015479 0.072570
9.21268 2.61302 8.77730 0.013239 0.001394 -0.019777
6.84516 5.28636 2.84545 -0.061149 -0.016598 -0.065828
4.85857 8.32228 4.13438 -0.021192 0.039799 0.051275
5.02393 8.67764 6.80681 0.011868 0.024119 -0.021319
9.84199 8.57096 5.29376 0.041334 0.070610 0.036290
3.52068 8.86794 1.94788 0.021258 -0.057170 -0.058014
5.63710 0.32114 2.95654 0.008205 -0.013894 0.014879
0.77237 5.88362 6.57742 0.003383 -0.061990 -0.008684
10.01215 3.49396 6.34428 -0.021325 0.103560 0.049079
9.01043 5.23237 4.55363 0.094332 -0.009426 -0.012736
2.81867 2.77772 5.43962 -0.057921 -0.076560 0.013558
9.67290 0.65752 0.35694 0.008566 0.034092 -0.016354
3.70147 5.98423 9.19515 0.002692 0.029033 0.030487
8.61404 8.08883 0.43066 -0.002909 0.009224 -0.034363
3.16219 0.03858 5.79113 -0.018301 -0.051678 -0.070014
1.20546 8.37292 7.39932 -0.026597 0.068982 -0.005165
5.37152 2.98413 3.13504 0.029622 -0.024376 -0.126303
7.64591 1.99443 1.71081 -0.048503 -0.068001 0.055659
0.69905 0.91344 5.92402 0.020337 -0.000524 -0.025052
3.69835 5.02055 4.84290 0.022621 0.046456 -0.066601
6.76125 9.95692 9.58425 0.026564 0.018259 0.013863
9.32075 0.04404 3.19969 0.015011 0.013760 -0.019335
1.86350 4.21242 0.28682 -0.076905 -0.015290 0.107398
9.25735 10.06783 7.86414 0.059764 0.019195 -0.018446
3.96422 5.53084 3.48918 0.014026 -0.017613 -0.073147
7.21876 9.34612 5.26066 -0.020174 -0.039390 0.001811
9.46921 5.54771 1.70237 0.019535 0.006125 -0.023486
2.62143 4.02974 4.92372 0.024143 0.062453 -0.073831
2.78302 6.42576 9.10066 -0.013264 -0.009759 -0.032253
9.02760 9.03337 0.32912 -0.022987 -0.028247 0.018721
3.19195 9.37393 5.18324 0.025431 0.017828 0.052863
2.00612 8.05962 6.84180 0.038437 0.025686 0.022359
5.07741 2.77283 4.08915 -0.005845 0.030175 -0.013936
7.65547 2.71899 0.97937 -0.026983 0.021391 -0.003129
-0.00516 1.65298 5.98221 0.034991 -0.018065 0.052309
6.91420 9.61374 8.54846 -0.002662 0.003563 0.064232
9.44362 0.77230 4.02981 0.037713 -0.029765 0.065799
1.32324 4.80789 9.69909 0.002753 -0.045623 0.155904
8.38865 0.44382 7.46379 0.004226 -0.020212 -0.005191
4.25527 6.57991 3.55829 -0.014559 -0.070744 0.020607
7.62674 9.51073 6.26235 -0.022563 -0.033345 -0.022466
0.21398 5.12296 2.15941 0.010857 0.013937 -0.003385
7.62933 0.41561 9.82803 -0.000972 -0.024749 0.007012
0.20482 9.83813 3.09154 -0.016072 0.001761 -0.013857
1.42368 4.35814 1.27338 0.063414 -0.079626 -0.019101
8.91156 9.21011 8.44815 -0.015769 0.037009 -0.035485
3.07654 5.51822 2.82131 -0.096771 -0.071155 0.013885
6.77804 0.12853 4.92327 -0.013282 -0.003109 -0.003614
9.05255 4.77651 1.03557 -0.006178 -0.010117 0.041457
3.42849 5.80826 5.44125 0.006724 0.018766 0.002201
-----------------------------------------------------------------------------------
total drift: 0.035332 -0.031666 -0.012695
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.7801794007 eV
energy without entropy= -629.7245443386 energy(sigma->0) = -629.76163438
d Force = 0.1738471E-01[ 0.958E-02, 0.252E-01] d Energy = 0.1755579E-01-0.171E-03
d Force = 0.1148481E+01[ 0.118E+01, 0.112E+01] d Ewald = 0.1148465E+01 0.165E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.017556 1 .order -0.017385 -0.025190 -0.009579
(g-gl).g = 0.379E-01 g.g = 0.434E-01 gl.gl = 0.461E-01
g(Force) = 0.434E-01 g(Stress)= 0.000E+00 ortho = 0.450E-02
gamma = 0.82154
trial = 0.53464
opt step = 0.83225 (harmonic = 0.86271) maximal distance =0.03917770
next E = -629.782875 (d E = -0.02025)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.2865991E-02 (-0.3583146E+00)
number of electron 378.9999827 magnetization
augmentation part 18.6746475 magnetization
free energy = -0.629777317882E+03 energy without entropy= -0.629721695278E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 2) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) :-0.6581379E-02 (-0.7592020E-02)
number of electron 378.9999827 magnetization
augmentation part 18.6742302 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8722
0.8722
free energy = -0.629783899261E+03 energy without entropy= -0.629728290848E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 3) ---------------------------------------
eigenvalue-minimisations : 4568
total energy-change (2. order) : 0.4945840E-03 (-0.1451319E-03)
number of electron 378.9999827 magnetization
augmentation part 18.6738294 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4793
1.0124 1.9463
free energy = -0.629783404677E+03 energy without entropy= -0.629727802914E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 4) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) : 0.1951226E-03 (-0.1398816E-03)
number of electron 378.9999827 magnetization
augmentation part 18.6737402 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2865
2.1251 0.9399 0.7946
free energy = -0.629783209555E+03 energy without entropy= -0.629727613475E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 5) ---------------------------------------
eigenvalue-minimisations : 4440
total energy-change (2. order) :-0.5529721E-05 (-0.3237710E-04)
number of electron 378.9999827 magnetization
augmentation part 18.6737145 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2591
2.3078 0.8683 0.9300 0.9300
free energy = -0.629783215084E+03 energy without entropy= -0.629727620577E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 6) ---------------------------------------
eigenvalue-minimisations : 4336
total energy-change (2. order) : 0.4686517E-05 (-0.1113327E-04)
number of electron 378.9999827 magnetization
augmentation part 18.6736533 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2590
2.3092 1.0437 1.0437 0.9492 0.9492
free energy = -0.629783210398E+03 energy without entropy= -0.629727617796E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 7) ---------------------------------------
eigenvalue-minimisations : 2488
total energy-change (2. order) : 0.1411161E-05 (-0.9503159E-06)
number of electron 378.9999827 magnetization
augmentation part 18.6736533 magnetization
free energy = -0.629783208987E+03 energy without entropy= -0.629727616107E+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 -86.7486 2 -84.7708 3 -86.4786 4 -86.1180 5 -86.4856
6 -86.2778 7 -86.3624 8 -86.2564 9 -86.4666 10 -86.9851
11 -87.0692 12 -86.2603 13 -86.4858 14 -85.8864 15 -86.5807
16 -86.5397 17 -86.1819 18 -86.7385 19 -85.8086 20 -86.7937
21 -85.8782 22 -87.0784 23 -86.6654 24 -86.5998 25 -86.1746
26 -73.0903 27 -72.7422 28 -72.6061 29 -72.3093 30 -72.3052
31 -72.8584 32 -72.7657 33 -73.0471 34 -72.8779 35 -72.5567
36 -72.5199 37 -72.5206 38 -72.9813 39 -72.6808 40 -72.6526
41 -72.8976 42 -72.1495 43 -72.7017 44 -72.5458 45 -72.5314
46 -72.6366 47 -73.0936 48 -73.3552 49 -72.2026 50 -72.7656
51 -72.8951 52 -72.8123 53 -72.7020 54 -72.8283 55 -73.0232
56 -72.8843 57 -65.3319 58 -64.8822 59 -65.1007 60 -64.8052
61 -64.7456 62 -65.2021 63 -64.6270 64 -64.7997 65 -49.9444
66 -50.1943 67 -49.8660 68 -49.9702 69 -50.8075 70 -49.9621
71 -50.1521 72 -30.4079 73 -36.2007 74 -35.6567 75 -36.0899
76 -35.8508 77 -35.7026 78 -36.0308 79 -35.5843 80 -34.4365
81 -34.4827 82 -34.0792 83 -34.4084 84 -34.0758 85 -34.4470
86 -34.3096 87 -34.3251 88 -34.3948 89 -34.1946 90 -34.2388
91 -33.8931 92 -34.2306 93 -34.1385 94 -35.5298
E-fermi : 4.5016 XC(G=0): -9.0615 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2798 2.00000
2 -18.1498 2.00000
3 -18.0125 2.00000
4 -17.7204 2.00000
5 -17.6292 2.00000
6 -17.5816 2.00000
7 -17.4500 2.00000
8 -17.4050 2.00000
9 -17.3060 2.00000
10 -17.2572 2.00000
11 -17.1671 2.00000
12 -17.0465 2.00000
13 -17.0133 2.00000
14 -16.9306 2.00000
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19 -16.6866 2.00000
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22 -16.5549 2.00000
23 -16.5200 2.00000
24 -16.4023 2.00000
25 -16.3625 2.00000
26 -16.3209 2.00000
27 -16.2823 2.00000
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29 -16.2154 2.00000
30 -16.0969 2.00000
31 -15.8958 2.00000
32 -13.8984 2.00000
33 -13.5473 2.00000
34 -13.3950 2.00000
35 -13.2328 2.00000
36 -13.0059 2.00000
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48 -7.2884 2.00000
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51 -6.7438 2.00000
52 -6.6487 2.00000
53 -6.6400 2.00000
54 -6.5047 2.00000
55 -6.3836 2.00000
56 -6.2718 2.00000
57 -6.0788 2.00000
58 -5.8119 2.00000
59 -5.7554 2.00000
60 -5.6007 2.00000
61 -5.4964 2.00000
62 -5.4457 2.00000
63 -5.2019 2.00000
64 -4.9903 2.00000
65 -4.9357 2.00000
66 -4.8647 2.00000
67 -4.8138 2.00000
68 -4.7349 2.00000
69 -4.6382 2.00000
70 -4.5165 2.00000
71 -4.4978 2.00000
72 -4.4211 2.00000
73 -4.3395 2.00000
74 -4.2508 2.00000
75 -4.1707 2.00000
76 -4.1263 2.00000
77 -4.0120 2.00000
78 -3.9352 2.00000
79 -3.8418 2.00000
80 -3.7795 2.00000
81 -3.7611 2.00000
82 -3.7119 2.00000
83 -3.6296 2.00000
84 -3.5971 2.00000
85 -3.5492 2.00000
86 -3.5060 2.00000
87 -3.4096 2.00000
88 -3.3685 2.00000
89 -3.3277 2.00000
90 -3.3131 2.00000
91 -3.1832 2.00000
92 -3.0949 2.00000
93 -3.0837 2.00000
94 -2.9632 2.00000
95 -2.9014 2.00000
96 -2.8593 2.00000
97 -2.7673 2.00000
98 -2.7362 2.00000
99 -2.6741 2.00000
100 -2.6462 2.00000
101 -2.6194 2.00000
102 -2.5377 2.00000
103 -2.4501 2.00000
104 -2.4175 2.00000
105 -2.3879 2.00000
106 -2.2857 2.00000
107 -2.2419 2.00000
108 -2.1846 2.00000
109 -2.1102 2.00000
110 -2.0900 2.00000
111 -2.0520 2.00000
112 -1.8919 2.00000
113 -1.8524 2.00000
114 -1.8063 2.00000
115 -1.7768 2.00000
116 -1.7012 2.00000
117 -1.6806 2.00000
118 -1.6268 2.00000
119 -1.5909 2.00000
120 -1.5199 2.00000
121 -1.4795 2.00000
122 -1.4077 2.00000
123 -1.3830 2.00000
124 -1.3147 2.00000
125 -1.2816 2.00000
126 -1.2496 2.00000
127 -1.2428 2.00000
128 -1.1703 2.00000
129 -1.0671 2.00000
130 -1.0373 2.00000
131 -1.0052 2.00000
132 -0.9815 2.00000
133 -0.9600 2.00000
134 -0.9061 2.00000
135 -0.8582 2.00000
136 -0.7835 2.00000
137 -0.7476 2.00000
138 -0.7402 2.00000
139 -0.6894 2.00000
140 -0.6462 2.00000
141 -0.6033 2.00000
142 -0.5422 2.00000
143 -0.5039 2.00000
144 -0.4863 2.00000
145 -0.4439 2.00000
146 -0.4322 2.00000
147 -0.3935 2.00000
148 -0.3460 2.00000
149 -0.3148 2.00000
150 -0.2956 2.00000
151 -0.2746 2.00000
152 -0.2314 2.00000
153 -0.2190 2.00000
154 -0.1442 2.00000
155 -0.0955 2.00000
156 -0.0002 2.00000
157 0.0105 2.00000
158 0.0189 2.00000
159 0.1083 2.00000
160 0.1704 2.00000
161 0.2169 2.00000
162 0.2242 2.00000
163 0.2637 2.00000
164 0.2917 2.00000
165 0.3631 2.00000
166 0.3938 2.00000
167 0.5020 2.00000
168 0.5274 2.00000
169 0.5490 2.00000
170 0.5954 2.00000
171 0.6391 2.00000
172 0.6666 2.00000
173 0.7789 2.00000
174 0.8547 2.00000
175 0.9315 2.00000
176 0.9627 2.00000
177 1.0486 2.00000
178 1.1789 2.00000
179 1.2282 2.00000
180 1.3298 2.00000
181 1.4791 2.00000
182 1.5477 2.00000
183 1.6483 2.00000
184 1.8670 2.00000
185 1.8929 2.00000
186 2.3226 2.00000
187 2.7261 2.00000
188 2.8826 2.00000
189 3.5774 2.00000
190 4.5068 0.95639
191 5.1163 -0.00012
192 5.9345 -0.00000
193 6.1634 -0.00000
194 6.6422 -0.00000
195 7.0486 -0.00000
196 7.1095 -0.00000
197 7.1535 -0.00000
198 7.4073 -0.00000
199 7.4991 -0.00000
200 7.5791 -0.00000
201 7.9290 -0.00000
202 7.9845 -0.00000
203 8.0928 -0.00000
204 8.1500 -0.00000
205 8.2358 -0.00000
206 8.2926 -0.00000
207 8.3923 -0.00000
208 8.4583 -0.00000
209 8.5436 -0.00000
210 8.6073 -0.00000
211 8.7354 -0.00000
212 8.7811 -0.00000
213 8.8148 -0.00000
214 8.9301 -0.00000
215 8.9508 -0.00000
216 8.9952 -0.00000
217 9.0537 -0.00000
218 9.0894 -0.00000
219 9.1730 -0.00000
220 9.2690 -0.00000
221 9.2888 -0.00000
222 9.3870 -0.00000
223 9.4620 -0.00000
224 9.5072 -0.00000
225 9.5575 -0.00000
226 9.6254 -0.00000
227 9.6751 -0.00000
228 9.7089 -0.00000
229 9.8703 0.00000
230 9.9437 0.00000
231 10.0035 0.00000
232 10.0162 0.00000
233 10.0415 0.00000
234 10.1157 0.00000
235 10.1787 0.00000
236 10.2473 0.00000
237 10.3144 0.00000
238 10.3759 0.00000
239 10.4182 0.00000
240 10.4626 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2610 2.00000
2 -18.1694 2.00000
3 -18.0164 2.00000
4 -17.7003 2.00000
5 -17.6670 2.00000
6 -17.5905 2.00000
7 -17.4157 2.00000
8 -17.3950 2.00000
9 -17.2909 2.00000
10 -17.2558 2.00000
11 -17.1984 2.00000
12 -17.0513 2.00000
13 -17.0073 2.00000
14 -16.9077 2.00000
15 -16.8968 2.00000
16 -16.8185 2.00000
17 -16.7480 2.00000
18 -16.7326 2.00000
19 -16.6895 2.00000
20 -16.6454 2.00000
21 -16.5704 2.00000
22 -16.5320 2.00000
23 -16.5014 2.00000
24 -16.4472 2.00000
25 -16.3800 2.00000
26 -16.3002 2.00000
27 -16.2764 2.00000
28 -16.2483 2.00000
29 -16.2024 2.00000
30 -16.1005 2.00000
31 -15.8965 2.00000
32 -13.8995 2.00000
33 -13.5469 2.00000
34 -13.3913 2.00000
35 -13.2323 2.00000
36 -13.0132 2.00000
37 -12.9895 2.00000
38 -12.6836 2.00000
39 -12.6606 2.00000
40 -10.0213 2.00000
41 -9.9424 2.00000
42 -9.5713 2.00000
43 -9.4703 2.00000
44 -9.2056 2.00000
45 -9.1112 2.00000
46 -8.5173 2.00000
47 -7.5375 2.00000
48 -7.3044 2.00000
49 -7.1068 2.00000
50 -6.8982 2.00000
51 -6.7215 2.00000
52 -6.6691 2.00000
53 -6.5921 2.00000
54 -6.4472 2.00000
55 -6.3305 2.00000
56 -6.2280 2.00000
57 -6.2042 2.00000
58 -5.9229 2.00000
59 -5.7755 2.00000
60 -5.6333 2.00000
61 -5.4081 2.00000
62 -5.3641 2.00000
63 -5.3445 2.00000
64 -5.0586 2.00000
65 -4.9301 2.00000
66 -4.8888 2.00000
67 -4.7150 2.00000
68 -4.6736 2.00000
69 -4.6136 2.00000
70 -4.5760 2.00000
71 -4.4723 2.00000
72 -4.3787 2.00000
73 -4.3083 2.00000
74 -4.2183 2.00000
75 -4.1064 2.00000
76 -4.0958 2.00000
77 -4.0671 2.00000
78 -3.9505 2.00000
79 -3.8950 2.00000
80 -3.7728 2.00000
81 -3.7152 2.00000
82 -3.7126 2.00000
83 -3.6355 2.00000
84 -3.6148 2.00000
85 -3.5333 2.00000
86 -3.4884 2.00000
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89 -3.3226 2.00000
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91 -3.2119 2.00000
92 -3.1148 2.00000
93 -3.0524 2.00000
94 -3.0312 2.00000
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100 -2.5868 2.00000
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104 -2.4274 2.00000
105 -2.3849 2.00000
106 -2.3271 2.00000
107 -2.2837 2.00000
108 -2.1633 2.00000
109 -2.0708 2.00000
110 -2.0371 2.00000
111 -2.0055 2.00000
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114 -1.7987 2.00000
115 -1.7808 2.00000
116 -1.7308 2.00000
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120 -1.5643 2.00000
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127 -1.2044 2.00000
128 -1.1466 2.00000
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160 0.1082 2.00000
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166 0.4157 2.00000
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171 0.6716 2.00000
172 0.7048 2.00000
173 0.7649 2.00000
174 0.8255 2.00000
175 0.9082 2.00000
176 0.9797 2.00000
177 1.1256 2.00000
178 1.1315 2.00000
179 1.2356 2.00000
180 1.2950 2.00000
181 1.5336 2.00000
182 1.5901 2.00000
183 1.6395 2.00000
184 1.8792 2.00000
185 1.8957 2.00000
186 2.3496 2.00000
187 2.7760 2.00000
188 2.8427 2.00000
189 3.5884 2.00000
190 4.4915 1.08545
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240 10.4991 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -18.2531 2.00000
2 -18.1666 2.00000
3 -18.0269 2.00000
4 -17.7379 2.00000
5 -17.6248 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
18.805 26.239 0.012 0.013 -0.002 0.023 0.025 -0.004
26.239 36.616 0.017 0.018 -0.003 0.032 0.035 -0.006
0.012 0.017 4.233 -0.002 -0.001 7.892 -0.004 -0.002
0.013 0.018 -0.002 4.226 0.003 -0.004 7.878 0.005
-0.002 -0.003 -0.001 0.003 4.230 -0.002 0.005 7.885
0.023 0.032 7.892 -0.004 -0.002 14.722 -0.008 -0.003
0.025 0.035 -0.004 7.878 0.005 -0.008 14.697 0.009
-0.004 -0.006 -0.002 0.005 7.885 -0.003 0.009 14.710
total augmentation occupancy for first ion, spin component: 1
8.990 -4.445 0.388 2.966 0.287 -0.181 -1.069 -0.155
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0.388 -0.397 2.848 1.237 1.765 -0.846 -0.401 -0.632
2.966 -2.118 1.237 4.446 -0.057 -0.411 -1.236 -0.077
0.287 -0.188 1.765 -0.057 4.966 -0.632 -0.079 -1.524
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-1.069 0.667 -0.401 -1.236 -0.079 0.136 0.378 0.051
-0.155 0.105 -0.632 -0.077 -1.524 0.226 0.051 0.487
------------------------ 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 -4130.99479 -4099.76932 -3710.42565 308.02159 -365.43265 223.70661
Hartree 2665.76006 2575.26625 2828.39652 -14.78253 -244.36359 58.87585
E(xc) -1641.79222 -1641.32628 -1641.62405 0.22219 -0.51213 0.57497
Local -3801.95713 -3692.86990 -4335.79646 -269.51757 599.27113 -259.01844
n-local -104.40798 -101.40709 -99.48856 13.41135 -1.97629 -1.31132
augment 90.51659 88.95109 86.24600 -2.78319 -0.63360 -0.98611
Kinetic 6450.41909 6396.64174 6395.97002 -43.75089 11.63507 -29.96527
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.9212849 2.8641652 0.6554777 -9.1790453 -2.0120513 -8.1237168
in kB 7.5180977 4.3754984 1.0013534 -14.0225492 -3.0737498 -12.4103558
external PRESSURE = 4.2983165 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
-----------------------------------------------------------------------------------------------
0.462E+02 0.179E+02 0.577E+02 -.453E+02 -.220E+02 -.607E+02 -.948E+00 0.410E+01 0.298E+01 0.123E-02 0.150E-02 -.862E-03
0.350E+02 0.547E+02 -.905E+02 -.389E+02 -.589E+02 0.950E+02 0.386E+01 0.420E+01 -.451E+01 0.652E-03 0.954E-03 -.654E-03
0.350E+02 -.785E+02 -.139E+02 -.411E+02 0.791E+02 0.143E+02 0.608E+01 -.588E+00 -.279E+00 -.129E-02 0.106E-02 0.667E-04
0.311E+02 0.428E+02 -.801E+02 -.334E+02 -.446E+02 0.894E+02 0.228E+01 0.177E+01 -.925E+01 -.112E-02 -.269E-03 0.834E-03
-.257E+02 0.932E+01 0.111E+02 0.256E+02 -.383E+01 -.136E+02 0.137E+00 -.542E+01 0.257E+01 0.925E-03 -.409E-03 -.521E-03
-.129E+02 -.139E+02 -.596E+02 0.184E+02 0.147E+02 0.665E+02 -.549E+01 -.846E+00 -.693E+01 0.167E-02 0.151E-02 0.963E-04
0.960E+01 0.118E+02 -.339E+01 -.131E+02 -.155E+02 0.424E+01 0.363E+01 0.380E+01 -.881E+00 -.199E-02 -.174E-02 0.856E-03
0.117E+02 -.206E+02 -.929E+01 -.175E+02 0.192E+02 0.139E+02 0.590E+01 0.132E+01 -.459E+01 0.396E-03 0.118E-02 0.756E-03
-.258E+01 0.562E+02 -.236E+02 0.937E+01 -.591E+02 0.247E+02 -.675E+01 0.290E+01 -.113E+01 0.106E-02 -.170E-02 -.118E-02
0.643E+01 -.319E+02 0.355E+02 -.490E+01 0.284E+02 -.348E+02 -.152E+01 0.345E+01 -.711E+00 -.133E-02 0.878E-03 0.316E-03
0.555E+02 0.382E+02 -.990E+01 -.573E+02 -.369E+02 0.713E+01 0.181E+01 -.118E+01 0.283E+01 0.353E-03 -.174E-02 -.567E-03
0.471E+02 -.415E+02 -.123E+01 -.496E+02 0.458E+02 0.483E+01 0.247E+01 -.427E+01 -.353E+01 -.164E-02 -.827E-03 -.448E-04
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0.785E+00 -.558E+02 0.357E+02 -.183E+01 0.592E+02 -.334E+02 0.103E+01 -.348E+01 -.237E+01 0.363E-03 -.344E-03 0.141E-02
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0.186E+01 0.534E+02 -.331E+02 -.515E+01 -.546E+02 0.360E+02 0.329E+01 0.108E+01 -.286E+01 -.551E-03 0.749E-03 -.655E-04
0.217E+02 -.104E+03 -.499E+02 -.221E+02 0.107E+03 0.499E+02 0.359E+00 -.348E+01 0.165E-01 -.152E-03 -.113E-03 -.123E-02
0.474E+01 -.367E+02 0.366E+02 -.184E+01 0.358E+02 -.344E+02 -.294E+01 0.855E+00 -.213E+01 0.224E-02 -.816E-03 -.762E-03
0.100E+03 -.103E+03 -.112E+02 -.102E+03 0.106E+03 0.113E+02 0.112E+01 -.339E+01 -.753E-01 -.100E-02 -.286E-03 0.735E-04
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0.489E+02 0.110E+02 0.279E+02 -.476E+02 -.115E+02 -.282E+02 -.123E+01 0.617E+00 0.252E+00 0.736E-03 -.101E-02 0.581E-03
-.623E+02 -.121E+02 -.205E+02 0.596E+02 0.136E+02 0.195E+02 0.274E+01 -.152E+01 0.101E+01 -.132E-02 0.114E-02 -.790E-03
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-.285E+02 -.734E+02 -.753E+02 0.289E+02 0.711E+02 0.784E+02 -.338E+00 0.225E+01 -.321E+01 0.314E-04 -.126E-02 0.216E-03
0.360E+02 0.664E+02 0.817E+01 -.343E+02 -.689E+02 -.360E+01 -.173E+01 0.242E+01 -.462E+01 -.169E-02 0.139E-02 0.281E-02
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0.101E+02 0.555E+02 0.692E+02 -.283E+00 -.738E+02 -.812E+02 -.985E+01 0.183E+02 0.119E+02 -.247E-02 -.118E-02 0.174E-02
0.219E+01 0.780E+02 -.445E+02 0.136E+02 -.104E+03 0.494E+02 -.157E+02 0.258E+02 -.496E+01 -.508E-02 0.292E-02 0.505E-03
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0.781E+02 -.755E+02 0.279E+02 -.104E+03 0.773E+02 -.393E+02 0.260E+02 -.162E+01 0.114E+02 0.667E-04 -.147E-03 0.124E-02
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0.152E+03 0.119E+03 -.735E+02 -.176E+03 -.125E+03 0.877E+02 0.244E+02 0.606E+01 -.142E+02 0.185E-02 -.349E-02 -.224E-02
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0.442E+02 -.530E+02 0.176E+03 -.498E+02 0.548E+02 -.205E+03 0.552E+01 -.177E+01 0.290E+02 0.190E-04 -.127E-02 0.114E-02
0.964E+02 -.196E+02 -.297E+01 -.117E+03 0.376E+02 -.909E+01 0.207E+02 -.180E+02 0.120E+02 0.357E-03 0.297E-02 -.355E-02
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0.159E+02 -.119E+03 -.124E+03 -.229E+02 0.131E+03 0.144E+03 0.695E+01 -.117E+02 -.199E+02 -.117E-02 0.378E-04 0.111E-02
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0.125E+03 0.642E+02 -.132E+02 -.145E+03 -.735E+02 0.166E+02 0.200E+02 0.932E+01 -.324E+01 0.605E-04 -.109E-02 -.207E-04
0.615E+02 0.115E+03 -.997E+02 -.644E+02 -.131E+03 0.119E+03 0.290E+01 0.153E+02 -.188E+02 0.791E-03 0.230E-02 -.377E-03
-.845E+02 0.638E+02 0.559E+02 0.971E+02 -.854E+02 -.574E+02 -.126E+02 0.217E+02 0.160E+01 -.696E-03 0.282E-02 0.277E-02
0.105E+03 0.359E+02 0.113E+03 -.112E+03 -.297E+02 -.136E+03 0.700E+01 -.629E+01 0.227E+02 0.794E-03 -.248E-02 -.829E-03
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-.387E+02 0.481E+02 0.125E+02 0.545E+02 -.711E+02 -.147E+02 -.158E+02 0.231E+02 0.227E+01 -.824E-03 -.334E-03 0.272E-02
0.301E+02 0.569E+02 0.391E+02 -.446E+02 -.604E+02 -.324E+02 0.145E+02 0.351E+01 -.672E+01 0.683E-03 0.847E-03 0.144E-02
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0.431E+02 -.614E+02 0.235E+02 -.391E+02 0.597E+02 -.218E+02 -.398E+01 0.172E+01 -.162E+01 -.177E-02 0.817E-03 -.132E-02
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0.489E+02 0.598E+02 0.203E+01 -.527E+02 -.561E+02 0.338E+01 0.367E+01 -.381E+01 -.558E+01 -.357E-03 -.193E-02 0.389E-02
-.120E+03 -.920E+01 -.718E+02 0.122E+03 0.193E+02 0.899E+02 -.199E+01 -.101E+02 -.180E+02 -.118E-02 0.199E-02 -.160E-02
-.170E+02 -.933E+01 -.471E+02 0.163E+02 0.107E+02 0.419E+02 0.776E+00 -.134E+01 0.496E+01 -.187E-04 -.173E-04 0.985E-03
-.727E+02 -.734E+02 -.559E+02 0.727E+02 0.684E+02 0.648E+02 -.526E-01 0.485E+01 -.878E+01 -.391E-03 -.173E-02 0.244E-02
0.242E+02 -.242E+01 0.165E+02 -.203E+02 -.825E+00 -.144E+02 -.393E+01 0.323E+01 -.210E+01 -.208E-03 -.206E-03 0.103E-02
-.227E+02 -.473E+02 -.614E+02 0.410E+02 0.345E+02 0.699E+02 -.183E+02 0.127E+02 -.856E+01 -.920E-03 0.135E-02 -.140E-02
-.488E+01 0.274E+02 -.534E+01 0.165E+01 -.279E+02 0.823E+01 0.328E+01 0.506E+00 -.288E+01 0.104E-02 -.175E-02 -.105E-02
0.101E+02 -.248E+02 0.230E+02 -.152E+02 0.222E+02 -.261E+02 0.513E+01 0.262E+01 0.301E+01 0.424E-03 -.152E-02 0.117E-02
0.602E+02 -.577E+02 -.400E+02 -.603E+02 0.567E+02 0.403E+02 -.462E-02 0.957E+00 -.132E+00 0.126E-03 0.119E-02 0.232E-02
0.342E+01 0.239E+02 -.171E+01 -.761E+00 -.246E+02 0.598E+00 -.257E+01 0.776E+00 0.106E+01 -.107E-02 0.116E-03 -.908E-03
0.376E+02 -.436E+02 0.751E+02 -.350E+02 0.442E+02 -.792E+02 -.250E+01 -.568E+00 0.414E+01 -.176E-02 0.382E-03 -.103E-02
-.296E+02 -.343E+02 -.157E+01 0.305E+02 0.330E+02 -.527E+00 -.881E+00 0.120E+01 0.209E+01 0.126E-02 -.123E-02 0.519E-03
-.183E+02 0.538E+02 0.214E+02 0.168E+02 -.513E+02 -.212E+02 0.150E+01 -.247E+01 -.267E+00 0.898E-03 -.158E-05 -.177E-03
-.222E+02 -.352E+02 0.530E+01 0.242E+02 0.373E+02 -.548E+01 -.197E+01 -.204E+01 0.740E-01 -.110E-02 0.311E-03 -.400E-03
0.446E+02 -.347E+02 0.669E+01 -.510E+02 0.378E+02 -.726E+01 0.633E+01 -.309E+01 0.539E+00 -.134E-03 0.324E-03 -.631E-04
-.274E+02 -.374E+02 0.712E+00 0.301E+02 0.435E+02 -.129E+01 -.272E+01 -.611E+01 0.603E+00 0.423E-04 0.166E-04 -.599E-04
0.157E+02 0.593E+02 0.361E+02 -.155E+02 -.649E+02 -.402E+02 -.219E+00 0.558E+01 0.419E+01 -.150E-03 -.404E-03 0.285E-03
-.613E+02 0.244E+02 0.272E+02 0.669E+02 -.264E+02 -.309E+02 -.554E+01 0.201E+01 0.369E+01 -.249E-03 0.304E-03 -.141E-03
0.891E+01 0.109E+02 -.520E+02 -.110E+02 -.123E+02 0.588E+02 0.208E+01 0.146E+01 -.671E+01 0.218E-03 -.611E-04 0.134E-03
-.137E+02 -.598E+02 0.351E+02 0.137E+02 0.647E+02 -.401E+02 -.111E+00 -.489E+01 0.493E+01 0.299E-03 0.663E-05 -.501E-04
0.426E+02 -.310E+02 0.115E+02 -.473E+02 0.362E+02 -.110E+02 0.475E+01 -.521E+01 -.381E+00 -.305E-03 -.175E-03 0.562E-04
-.853E+01 0.202E+02 0.398E+02 0.929E+01 -.218E+02 -.447E+02 -.772E+00 0.166E+01 0.496E+01 0.299E-03 -.332E-03 -.342E-03
0.462E+01 -.402E+02 -.215E+02 -.392E+01 0.436E+02 0.254E+02 -.656E+00 -.336E+01 -.389E+01 -.107E-03 -.245E-03 0.457E-03
0.221E+02 -.163E+02 0.215E+02 -.250E+02 0.193E+02 -.251E+02 0.285E+01 -.302E+01 0.365E+01 -.240E-03 0.287E-03 0.705E-04
0.313E+02 -.105E+02 0.184E+02 -.356E+02 0.131E+02 -.204E+02 0.428E+01 -.270E+01 0.199E+01 0.142E-03 -.170E-03 -.221E-03
0.861E+01 -.301E+02 0.755E+01 -.711E+01 0.355E+02 -.713E+01 -.151E+01 -.552E+01 -.409E+00 -.616E-04 0.382E-03 -.558E-04
-.144E+02 -.813E+01 -.364E+02 0.164E+02 0.892E+01 0.413E+02 -.204E+01 -.817E+00 -.497E+01 0.304E-03 -.211E-03 -.699E-05
-.363E+02 0.212E+02 -.131E+02 0.407E+02 -.233E+02 0.154E+02 -.439E+01 0.209E+01 -.230E+01 -.302E-03 0.237E-03 -.709E-04
-.289E+02 -.198E+02 -.104E+02 0.332E+02 0.229E+02 0.117E+02 -.434E+01 -.311E+01 -.124E+01 0.384E-03 -.273E-03 -.243E-03
-.382E+02 0.166E+02 0.965E+01 0.429E+02 -.183E+02 -.101E+02 -.479E+01 0.166E+01 0.416E+00 -.255E-03 -.267E-03 0.337E-03
0.205E+02 -.130E+02 -.416E+02 -.226E+02 0.137E+02 0.465E+02 0.215E+01 -.749E+00 -.495E+01 -.276E-04 0.219E-03 -.104E-03
0.109E+02 0.322E+02 -.189E+02 -.127E+02 -.365E+02 0.217E+02 0.179E+01 0.438E+01 -.291E+01 -.143E-03 -.207E-03 -.238E-03
0.452E+02 -.102E+02 0.356E+02 -.495E+02 0.101E+02 -.387E+02 0.420E+01 0.374E-01 0.314E+01 -.132E-03 0.284E-03 0.116E-03
0.284E+00 -.459E+02 0.154E+02 -.253E+01 0.508E+02 -.171E+02 0.222E+01 -.484E+01 0.171E+01 0.421E-03 -.349E-03 0.265E-03
0.154E+02 0.380E+02 0.264E+02 -.175E+02 -.418E+02 -.296E+02 0.203E+01 0.377E+01 0.329E+01 0.122E-03 0.349E-03 -.371E-05
0.211E+02 -.584E+02 -.468E+02 -.228E+02 0.638E+02 0.510E+02 0.172E+01 -.535E+01 -.417E+01 -.100E-03 0.335E-03 -.985E-06
-----------------------------------------------------------------------------------------------
0.527E+02 -.130E+03 -.269E+02 0.590E-12 0.568E-13 -.149E-12 -.527E+02 0.130E+03 0.269E+02 -.441E-02 -.318E-02 0.236E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09933 6.60417 8.47460 -0.066680 -0.046316 0.011110
7.99658 5.51939 8.32612 -0.026404 0.001281 -0.045910
3.66726 4.52592 -0.04269 -0.080676 0.103101 0.064133
2.06545 8.25915 2.57649 0.013502 -0.032337 0.073333
6.90531 8.36560 0.32718 -0.002071 0.073664 0.005236
6.25819 5.48977 6.81579 -0.009267 -0.039466 -0.025596
2.16067 1.27911 5.17466 0.122298 0.135076 -0.033884
5.34622 4.62403 2.62191 0.058019 -0.061605 0.009499
5.44506 1.05304 9.46317 0.041630 0.022510 -0.036242
0.14707 4.83840 5.46389 0.002201 -0.014215 -0.082345
4.41665 0.08187 6.92274 0.030726 0.093112 0.055352
2.25167 2.49615 9.88332 -0.007224 0.017432 0.060966
9.98727 1.18572 8.97986 0.124047 -0.081653 0.053783
8.62797 8.83325 4.21250 -0.010963 -0.128215 -0.122512
5.96401 1.71394 2.16917 -0.043344 0.017481 0.018881
9.95363 7.00827 0.63353 -0.002494 -0.068943 0.025959
8.78370 3.50090 7.45014 -0.056555 -0.022633 0.035485
6.15791 2.54977 7.05776 -0.036389 0.005208 0.031844
1.37416 2.13095 2.39304 -0.000574 -0.022862 -0.020280
5.85577 8.16787 5.43200 0.004163 0.037067 -0.034420
0.23818 9.53102 6.53362 -0.025525 0.133682 0.139918
5.00038 9.00640 2.64428 0.040262 0.030488 0.004268
0.23398 6.95707 7.71621 0.047249 0.032569 0.041789
8.34811 5.85711 3.15365 0.107096 -0.023305 0.011423
9.21435 1.26507 1.84846 0.026661 0.030096 -0.033515
6.01921 7.38327 9.51958 -0.029884 -0.030096 -0.045754
4.93987 4.60988 0.99955 0.026865 -0.018298 -0.003096
2.04441 1.12261 3.54763 -0.043935 -0.039286 -0.033112
2.28303 1.59190 1.09434 0.037529 0.043997 -0.025600
3.69443 3.06652 9.24666 -0.005233 -0.072678 -0.027815
5.53081 4.00461 6.64614 0.000621 0.103509 0.012075
6.11512 8.22109 1.76251 0.039986 0.027321 -0.045963
6.21806 6.57843 5.56004 -0.034745 -0.025607 0.055792
4.22425 0.39631 8.52618 -0.071009 -0.006832 -0.060402
5.08315 1.58301 0.79059 0.002331 -0.006065 0.017212
8.31503 7.46004 3.40342 -0.030047 0.192739 0.112511
6.14730 2.31740 8.66747 -0.003950 0.001161 -0.034035
5.39194 1.29421 6.36048 0.053694 -0.032901 0.000238
0.47576 6.56141 9.31381 0.017003 -0.023204 -0.013727
1.41954 1.58781 8.81425 -0.135985 -0.078609 -0.119112
1.36570 4.42054 4.46536 -0.054510 0.032519 0.055051
8.76329 6.93359 7.59697 -0.078393 -0.026502 -0.033592
1.07089 7.85358 1.30799 0.066870 0.056081 0.009969
7.71519 2.53011 6.58740 0.017122 0.025039 0.082643
9.21089 2.61558 8.78008 -0.017114 0.059811 -0.047744
6.84735 5.28502 2.84395 -0.093947 -0.023884 -0.072331
4.85705 8.31996 4.13366 -0.012715 0.041018 0.083878
5.02431 8.67917 6.80619 0.031462 -0.032621 -0.027625
9.84218 8.57433 5.29589 0.050034 0.032187 0.023348
3.52129 8.86656 1.94563 0.002328 -0.065417 -0.055021
5.63284 0.32176 2.95890 0.011903 -0.021137 0.005483
0.77317 5.88592 6.57420 -0.002600 -0.068369 -0.011205
10.01361 3.49456 6.34748 -0.009722 0.110287 0.036724
9.01115 5.23055 4.55355 0.087755 -0.015447 -0.025272
2.82080 2.78072 5.43807 -0.055649 -0.221512 0.047986
9.67034 0.65892 0.35687 0.004225 0.035966 -0.001259
3.69894 5.98245 9.19267 0.061494 0.063317 -0.003078
8.61384 8.08663 0.43029 -0.011440 0.051835 -0.045738
3.16199 0.03814 5.79408 -0.068753 -0.085141 -0.160805
1.20530 8.37519 7.39967 -0.049633 0.034859 0.027648
5.36950 2.98473 3.13441 0.057004 0.007968 -0.219652
7.64337 1.99313 1.71423 -0.008322 -0.113748 0.083245
0.70125 0.91541 5.92565 -0.017629 -0.016774 -0.006577
3.69901 5.02217 4.83912 0.031875 -0.015403 -0.116847
6.76100 9.95578 9.58441 0.047779 0.027521 0.020300
9.32231 0.04261 3.20037 0.014324 -0.009007 -0.032287
1.86648 4.21425 0.29124 -0.103243 -0.009709 0.200253
9.25585 10.07029 7.86488 0.088108 0.035743 -0.046255
3.96251 5.52952 3.48332 0.056406 0.028926 -0.033265
7.21858 9.34410 5.25929 -0.018161 -0.071933 -0.002362
9.47156 5.54496 1.70113 0.002468 0.013922 -0.003777
2.62317 4.03038 4.92353 0.031970 0.098953 -0.103680
2.78199 6.42722 9.09846 -0.013531 -0.020896 -0.025889
9.02771 9.03209 0.32909 -0.031677 -0.057521 0.022080
3.19274 9.37470 5.18244 0.027355 0.052943 0.082756
2.00704 8.06266 6.84437 0.056030 0.021212 0.009378
5.07945 2.77645 4.08862 -0.028038 0.014258 0.050572
7.65325 2.71694 0.98430 -0.025924 0.068439 -0.048924
-0.00361 1.65459 5.98337 0.041771 -0.021088 0.049688
6.91459 9.61280 8.54856 -0.008666 0.003191 0.066184
9.44753 0.76950 4.03084 0.045298 -0.022815 0.070349
1.32053 4.81313 9.71310 -0.012633 -0.016464 0.114154
8.38784 0.44604 7.46244 0.000678 -0.026675 -0.003244
4.24872 6.58084 3.55202 -0.016049 -0.096056 0.008411
7.62532 9.50607 6.26107 -0.009984 -0.021679 0.004197
0.21726 5.12465 2.15961 0.020420 0.012691 -0.002547
7.63052 0.41379 9.82760 -0.022661 -0.032536 0.006053
0.20576 9.83453 3.08776 -0.028971 0.010589 -0.006891
1.43411 4.35590 1.28330 0.077407 -0.090300 -0.048299
8.91112 9.21276 8.44903 -0.022654 0.031351 -0.029983
3.07740 5.51234 2.81448 -0.134567 -0.076238 0.002347
6.78044 0.12677 4.92222 -0.030016 0.021074 -0.009314
9.05755 4.77039 1.03798 -0.013640 -0.025197 0.025124
3.42740 5.80875 5.43496 -0.004173 0.086002 0.038156
-----------------------------------------------------------------------------------
total drift: 0.034723 -0.026764 -0.007029
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.7832089866 eV
energy without entropy= -629.7276161073 energy(sigma->0) = -629.76467803
d Force = 0.2952087E-02[ 0.572E-03, 0.533E-02] d Energy = 0.3029586E-02-0.775E-04
d Force = 0.6637970E+00[ 0.673E+00, 0.655E+00] d Ewald = 0.6637957E+00 0.125E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.1189802E-02 (-0.1010162E+01)
number of electron 378.9999852 magnetization
augmentation part 18.6752343 magnetization
free energy = -0.629782020596E+03 energy without entropy= -0.629726419688E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 2) ---------------------------------------
eigenvalue-minimisations : 4448
total energy-change (2. order) :-0.1799935E-01 (-0.2079697E-01)
number of electron 378.9999852 magnetization
augmentation part 18.6738521 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8683
0.8683
free energy = -0.629800019948E+03 energy without entropy= -0.629744425230E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 3) ---------------------------------------
eigenvalue-minimisations : 4576
total energy-change (2. order) : 0.1387586E-02 (-0.3857230E-03)
number of electron 378.9999852 magnetization
augmentation part 18.6736203 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5251
0.9985 2.0516
free energy = -0.629798632362E+03 energy without entropy= -0.629743041026E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 4) ---------------------------------------
eigenvalue-minimisations : 4440
total energy-change (2. order) : 0.5201665E-03 (-0.3972313E-03)
number of electron 378.9999852 magnetization
augmentation part 18.6734667 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3041
2.1881 0.9127 0.8116
free energy = -0.629798112195E+03 energy without entropy= -0.629742517761E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 5) ---------------------------------------
eigenvalue-minimisations : 4424
total energy-change (2. order) :-0.1931570E-04 (-0.9408520E-04)
number of electron 378.9999852 magnetization
augmentation part 18.6736465 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2392
2.3215 0.8576 0.8889 0.8889
free energy = -0.629798131511E+03 energy without entropy= -0.629742536836E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 6) ---------------------------------------
eigenvalue-minimisations : 4408
total energy-change (2. order) : 0.1673392E-04 (-0.2817838E-04)
number of electron 378.9999852 magnetization
augmentation part 18.6735329 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2617
2.3101 1.0608 1.0608 0.9383 0.9383
free energy = -0.629798114777E+03 energy without entropy= -0.629742521006E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 7) ---------------------------------------
eigenvalue-minimisations : 2984
total energy-change (2. order) : 0.4916492E-05 (-0.2682966E-05)
number of electron 378.9999852 magnetization
augmentation part 18.6735329 magnetization
free energy = -0.629798109861E+03 energy without entropy= -0.629742514917E+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 -86.7388 2 -84.7669 3 -86.4804 4 -86.1181 5 -86.4885
6 -86.2736 7 -86.3506 8 -86.2539 9 -86.4706 10 -86.9790
11 -87.0564 12 -86.2511 13 -86.4813 14 -85.8784 15 -86.5728
16 -86.5561 17 -86.1741 18 -86.7513 19 -85.8087 20 -86.7840
21 -85.8584 22 -87.0767 23 -86.6688 24 -86.6349 25 -86.1740
26 -73.0794 27 -72.7339 28 -72.5879 29 -72.3139 30 -72.2994
31 -72.8637 32 -72.7703 33 -73.0423 34 -72.8802 35 -72.5504
36 -72.5392 37 -72.5217 38 -72.9818 39 -72.6875 40 -72.6543
41 -72.9136 42 -72.1523 43 -72.6908 44 -72.5434 45 -72.5282
46 -72.6477 47 -73.0848 48 -73.3454 49 -72.1878 50 -72.7557
51 -72.8903 52 -72.8011 53 -72.7010 54 -72.8504 55 -73.0199
56 -72.8853 57 -65.3294 58 -64.8978 59 -65.0903 60 -64.7995
61 -64.7470 62 -65.2076 63 -64.6062 64 -64.8123 65 -49.9456
66 -50.1854 67 -49.8638 68 -49.9685 69 -50.8182 70 -49.9547
71 -50.1779 72 -30.4210 73 -36.1930 74 -35.6771 75 -36.1108
76 -35.8358 77 -35.6782 78 -36.0235 79 -35.5726 80 -34.4437
81 -34.4615 82 -34.0994 83 -34.4008 84 -34.0918 85 -34.4490
86 -34.3336 87 -34.3336 88 -34.3859 89 -34.2393 90 -34.2394
91 -33.9027 92 -34.2253 93 -34.1699 94 -35.5339
E-fermi : 4.5058 XC(G=0): -9.0610 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2791 2.00000
2 -18.1584 2.00000
3 -18.0081 2.00000
4 -17.7201 2.00000
5 -17.6270 2.00000
6 -17.5838 2.00000
7 -17.4486 2.00000
8 -17.3939 2.00000
9 -17.3105 2.00000
10 -17.2569 2.00000
11 -17.1666 2.00000
12 -17.0422 2.00000
13 -17.0138 2.00000
14 -16.9278 2.00000
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18 -16.7286 2.00000
19 -16.6847 2.00000
20 -16.6298 2.00000
21 -16.5752 2.00000
22 -16.5554 2.00000
23 -16.5160 2.00000
24 -16.4033 2.00000
25 -16.3631 2.00000
26 -16.3145 2.00000
27 -16.2782 2.00000
28 -16.2402 2.00000
29 -16.2179 2.00000
30 -16.1000 2.00000
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32 -13.9169 2.00000
33 -13.5422 2.00000
34 -13.3907 2.00000
35 -13.2419 2.00000
36 -13.0205 2.00000
37 -12.9840 2.00000
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48 -7.2954 2.00000
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51 -6.7423 2.00000
52 -6.6489 2.00000
53 -6.6357 2.00000
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55 -6.3798 2.00000
56 -6.2722 2.00000
57 -6.0772 2.00000
58 -5.8142 2.00000
59 -5.7511 2.00000
60 -5.6030 2.00000
61 -5.4958 2.00000
62 -5.4429 2.00000
63 -5.2022 2.00000
64 -4.9918 2.00000
65 -4.9358 2.00000
66 -4.8627 2.00000
67 -4.8144 2.00000
68 -4.7341 2.00000
69 -4.6398 2.00000
70 -4.5119 2.00000
71 -4.4962 2.00000
72 -4.4240 2.00000
73 -4.3401 2.00000
74 -4.2562 2.00000
75 -4.1757 2.00000
76 -4.1221 2.00000
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78 -3.9273 2.00000
79 -3.8427 2.00000
80 -3.7783 2.00000
81 -3.7584 2.00000
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85 -3.5497 2.00000
86 -3.5068 2.00000
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91 -3.1843 2.00000
92 -3.0935 2.00000
93 -3.0850 2.00000
94 -2.9629 2.00000
95 -2.9015 2.00000
96 -2.8571 2.00000
97 -2.7720 2.00000
98 -2.7325 2.00000
99 -2.6758 2.00000
100 -2.6455 2.00000
101 -2.6192 2.00000
102 -2.5339 2.00000
103 -2.4550 2.00000
104 -2.4166 2.00000
105 -2.3890 2.00000
106 -2.2859 2.00000
107 -2.2405 2.00000
108 -2.1860 2.00000
109 -2.1098 2.00000
110 -2.0882 2.00000
111 -2.0540 2.00000
112 -1.8952 2.00000
113 -1.8540 2.00000
114 -1.8118 2.00000
115 -1.7768 2.00000
116 -1.7032 2.00000
117 -1.6795 2.00000
118 -1.6248 2.00000
119 -1.5889 2.00000
120 -1.5185 2.00000
121 -1.4795 2.00000
122 -1.4051 2.00000
123 -1.3833 2.00000
124 -1.3131 2.00000
125 -1.2799 2.00000
126 -1.2483 2.00000
127 -1.2388 2.00000
128 -1.1678 2.00000
129 -1.0690 2.00000
130 -1.0379 2.00000
131 -1.0039 2.00000
132 -0.9804 2.00000
133 -0.9595 2.00000
134 -0.9063 2.00000
135 -0.8572 2.00000
136 -0.7801 2.00000
137 -0.7495 2.00000
138 -0.7382 2.00000
139 -0.6883 2.00000
140 -0.6449 2.00000
141 -0.6050 2.00000
142 -0.5403 2.00000
143 -0.5021 2.00000
144 -0.4860 2.00000
145 -0.4437 2.00000
146 -0.4310 2.00000
147 -0.3942 2.00000
148 -0.3510 2.00000
149 -0.3158 2.00000
150 -0.2979 2.00000
151 -0.2704 2.00000
152 -0.2312 2.00000
153 -0.2223 2.00000
154 -0.1521 2.00000
155 -0.0973 2.00000
156 -0.0001 2.00000
157 0.0106 2.00000
158 0.0199 2.00000
159 0.1047 2.00000
160 0.1754 2.00000
161 0.2170 2.00000
162 0.2214 2.00000
163 0.2584 2.00000
164 0.2911 2.00000
165 0.3617 2.00000
166 0.3886 2.00000
167 0.4979 2.00000
168 0.5235 2.00000
169 0.5473 2.00000
170 0.5901 2.00000
171 0.6299 2.00000
172 0.6605 2.00000
173 0.7783 2.00000
174 0.8533 2.00000
175 0.9233 2.00000
176 0.9555 2.00000
177 1.0528 2.00000
178 1.1826 2.00000
179 1.2327 2.00000
180 1.3251 2.00000
181 1.4782 2.00000
182 1.5459 2.00000
183 1.6474 2.00000
184 1.8689 2.00000
185 1.9035 2.00000
186 2.3231 2.00000
187 2.7241 2.00000
188 2.8772 2.00000
189 3.5781 2.00000
190 4.5110 0.95603
191 5.1200 -0.00013
192 5.9321 -0.00000
193 6.1695 -0.00000
194 6.6384 -0.00000
195 7.0547 -0.00000
196 7.1006 -0.00000
197 7.1458 -0.00000
198 7.4097 -0.00000
199 7.4997 -0.00000
200 7.5818 -0.00000
201 7.9245 -0.00000
202 7.9844 -0.00000
203 8.0920 -0.00000
204 8.1524 -0.00000
205 8.2388 -0.00000
206 8.2941 -0.00000
207 8.3861 -0.00000
208 8.4636 -0.00000
209 8.5490 -0.00000
210 8.6086 -0.00000
211 8.7316 -0.00000
212 8.7833 -0.00000
213 8.8177 -0.00000
214 8.9379 -0.00000
215 8.9478 -0.00000
216 8.9941 -0.00000
217 9.0550 -0.00000
218 9.0889 -0.00000
219 9.1699 -0.00000
220 9.2685 -0.00000
221 9.2862 -0.00000
222 9.3868 -0.00000
223 9.4666 -0.00000
224 9.5118 -0.00000
225 9.5583 -0.00000
226 9.6244 -0.00000
227 9.6788 -0.00000
228 9.7094 -0.00000
229 9.8654 0.00000
230 9.9471 0.00000
231 10.0055 0.00000
232 10.0145 0.00000
233 10.0407 0.00000
234 10.1166 0.00000
235 10.1851 0.00000
236 10.2467 0.00000
237 10.3159 0.00000
238 10.3731 0.00000
239 10.4248 0.00000
240 10.4603 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2580 2.00000
2 -18.1808 2.00000
3 -18.0110 2.00000
4 -17.7016 2.00000
5 -17.6654 2.00000
6 -17.5904 2.00000
7 -17.4100 2.00000
8 -17.3889 2.00000
9 -17.2957 2.00000
10 -17.2541 2.00000
11 -17.1991 2.00000
12 -17.0485 2.00000
13 -17.0065 2.00000
14 -16.9024 2.00000
15 -16.8944 2.00000
16 -16.8107 2.00000
17 -16.7441 2.00000
18 -16.7288 2.00000
19 -16.6873 2.00000
20 -16.6468 2.00000
21 -16.5702 2.00000
22 -16.5267 2.00000
23 -16.5076 2.00000
24 -16.4421 2.00000
25 -16.3776 2.00000
26 -16.2986 2.00000
27 -16.2708 2.00000
28 -16.2492 2.00000
29 -16.2006 2.00000
30 -16.1040 2.00000
31 -15.8983 2.00000
32 -13.9179 2.00000
33 -13.5417 2.00000
34 -13.3868 2.00000
35 -13.2414 2.00000
36 -13.0280 2.00000
37 -12.9841 2.00000
38 -12.6828 2.00000
39 -12.6452 2.00000
40 -10.0126 2.00000
41 -9.9414 2.00000
42 -9.6010 2.00000
43 -9.4705 2.00000
44 -9.2080 2.00000
45 -9.1332 2.00000
46 -8.5279 2.00000
47 -7.5309 2.00000
48 -7.3156 2.00000
49 -7.1021 2.00000
50 -6.8889 2.00000
51 -6.7209 2.00000
52 -6.6703 2.00000
53 -6.5886 2.00000
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55 -6.3295 2.00000
56 -6.2253 2.00000
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60 -5.6344 2.00000
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100 -2.5864 2.00000
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102 -2.4990 2.00000
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104 -2.4223 2.00000
105 -2.3888 2.00000
106 -2.3264 2.00000
107 -2.2797 2.00000
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111 -2.0045 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.804 26.238 0.012 0.013 -0.002 0.023 0.025 -0.004
26.238 36.614 0.017 0.018 -0.003 0.031 0.035 -0.006
0.012 0.017 4.233 -0.002 -0.001 7.892 -0.004 -0.002
0.013 0.018 -0.002 4.226 0.003 -0.004 7.878 0.005
-0.002 -0.003 -0.001 0.003 4.230 -0.002 0.005 7.885
0.023 0.031 7.892 -0.004 -0.002 14.722 -0.008 -0.003
0.025 0.035 -0.004 7.878 0.005 -0.008 14.696 0.009
-0.004 -0.006 -0.002 0.005 7.885 -0.003 0.009 14.710
total augmentation occupancy for first ion, spin component: 1
8.988 -4.443 0.387 2.973 0.269 -0.181 -1.072 -0.148
-4.443 2.540 -0.396 -2.123 -0.176 0.161 0.669 0.101
0.387 -0.396 2.847 1.244 1.758 -0.846 -0.404 -0.630
2.973 -2.123 1.244 4.455 -0.057 -0.414 -1.240 -0.077
0.269 -0.176 1.758 -0.057 4.952 -0.629 -0.079 -1.518
-0.181 0.161 -0.846 -0.414 -0.629 0.263 0.137 0.225
-1.072 0.669 -0.404 -1.240 -0.079 0.137 0.380 0.051
-0.148 0.101 -0.630 -0.077 -1.518 0.225 0.051 0.485
------------------------ 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 -4134.22614 -4098.91601 -3709.74045 309.40580 -365.60485 220.10680
Hartree 2661.74725 2577.19976 2828.73976 -14.04575 -244.12637 57.55469
E(xc) -1641.83808 -1641.38842 -1641.67516 0.22552 -0.50955 0.58392
Local -3794.70668 -3695.84794 -4336.81004 -271.62592 599.39288 -254.22781
n-local -104.29834 -101.28142 -99.44458 13.37817 -2.05792 -1.51533
augment 90.47687 88.95008 86.23948 -2.78069 -0.63516 -0.97299
Kinetic 6450.49079 6397.07557 6396.27928 -43.71820 11.50656 -29.95689
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.0233353 3.1692807 0.9659559 -9.1610687 -2.0344002 -8.4276223
in kB 7.6739971 4.8416141 1.4756615 -13.9950869 -3.1078915 -12.8746231
external PRESSURE = 4.6637575 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 0.175E+02 0.582E+02 -.447E+02 -.216E+02 -.612E+02 -.946E+00 0.407E+01 0.301E+01 0.127E-02 -.327E-03 0.547E-03
0.356E+02 0.547E+02 -.905E+02 -.394E+02 -.588E+02 0.949E+02 0.380E+01 0.415E+01 -.449E+01 0.333E-03 -.399E-03 0.676E-03
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-----------------------------------------------------------------------------------------------
0.533E+02 -.129E+03 -.263E+02 0.970E-12 -.426E-12 -.163E-12 -.533E+02 0.129E+03 0.263E+02 -.158E-01 -.436E-02 -.887E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09834 6.60347 8.47428 -0.057185 -0.032347 0.020858
7.99882 5.52502 8.32490 -0.054965 -0.023432 -0.035003
3.66677 4.52771 -0.04258 -0.015692 0.060212 0.049073
2.06414 8.25632 2.57146 0.027915 -0.025581 0.035562
6.90533 8.36556 0.32831 -0.046953 0.031370 -0.038252
6.25899 5.48914 6.81586 -0.021853 -0.021751 -0.010843
2.16507 1.28180 5.17509 0.024877 0.047992 -0.044759
5.34883 4.62435 2.61655 0.027379 -0.060078 -0.036536
5.44423 1.05135 9.46345 0.042877 0.031355 -0.034494
0.14793 4.83649 5.46205 0.031763 0.006850 0.033250
4.41690 0.08193 6.92275 0.019461 0.066249 0.000639
2.24843 2.50173 9.88591 -0.027283 -0.005445 0.015616
9.98476 1.19102 8.98179 0.073841 -0.085737 0.038518
8.63050 8.82875 4.21286 0.007109 0.012190 -0.063444
5.96121 1.71299 2.17033 -0.093486 -0.054380 -0.002277
9.94993 7.00169 0.62977 0.091222 0.012690 -0.013151
8.78394 3.50562 7.45269 -0.071463 -0.014630 0.045882
6.15525 2.55172 7.06020 -0.015843 -0.012268 0.007198
1.36904 2.13261 2.39384 0.012685 -0.046328 0.054433
5.85499 8.16653 5.43128 -0.027459 0.001820 -0.045507
0.23808 9.53614 6.53847 0.015716 0.146020 0.053147
5.00008 9.00560 2.64492 -0.007866 0.013443 0.012738
0.23392 6.95821 7.71232 0.033499 0.038235 -0.007254
8.35283 5.85356 3.15110 0.018907 0.018238 0.042652
9.21224 1.26477 1.85056 0.022628 0.001283 -0.019926
6.01120 7.38293 9.52537 0.005165 -0.003255 -0.027313
4.94826 4.60918 0.99167 -0.017928 -0.010191 -0.001744
2.04432 1.12377 3.54784 -0.055711 -0.014725 -0.051527
2.27866 1.59967 1.09528 0.049893 -0.024931 0.014851
3.69086 3.06456 9.24824 0.009186 -0.006627 -0.029630
5.52513 4.00685 6.64884 0.018327 0.050856 0.017766
6.11886 8.22403 1.76486 0.037602 0.026458 -0.013969
6.21419 6.57564 5.55933 -0.022844 0.002810 0.045727
4.22437 0.39435 8.52431 -0.063781 0.015826 0.006741
5.08075 1.58169 0.79039 0.018573 -0.023651 0.034127
8.32062 7.45851 3.40465 -0.034048 0.010137 0.042480
6.14599 2.31824 8.66995 -0.020728 -0.015134 -0.046814
5.39394 1.29209 6.36077 0.084304 0.040575 0.015234
0.47280 6.55560 9.30787 -0.000480 -0.019167 0.034053
1.41516 1.59390 8.81690 -0.101421 -0.063014 -0.116884
1.36665 4.41777 4.46822 -0.016977 0.037788 -0.008103
8.76151 6.93607 7.59117 -0.016476 0.002044 -0.037170
1.07183 7.84797 1.30051 0.040406 0.037303 0.019563
7.71450 2.53633 6.59121 -0.038772 0.014496 0.071665
9.20761 2.62100 8.78361 -0.010794 0.043792 -0.032813
6.84895 5.28234 2.83998 0.032289 0.034420 -0.040280
4.85431 8.31703 4.13424 -0.016822 0.049977 0.044643
5.02557 8.68100 6.80461 0.035784 -0.066092 -0.013565
9.84352 8.58052 5.29985 0.031160 -0.002837 -0.001408
3.52233 8.86295 1.94082 0.003317 -0.072421 -0.022520
5.62615 0.32233 2.96287 0.020711 0.003731 -0.008270
0.77443 5.88823 6.56869 -0.015457 -0.031209 0.009346
10.01579 3.49785 6.35349 -0.009535 0.093875 0.014396
9.01415 5.22725 4.55288 0.012874 0.004244 -0.102792
2.82312 2.78097 5.43656 -0.005516 -0.086613 0.038885
9.66625 0.66197 0.35671 -0.000209 0.028199 0.030703
3.69609 5.98087 9.18856 0.030018 0.073902 -0.005090
8.61328 8.08412 0.42873 -0.020926 0.013228 -0.041343
3.16022 0.03562 5.79553 -0.044304 0.046278 -0.085320
1.20399 8.37963 7.40082 -0.002743 -0.050929 0.056089
5.36739 2.98589 3.12878 -0.012597 0.015009 -0.036854
7.63904 1.98862 1.72156 0.056886 -0.038684 -0.014116
0.70447 0.91828 5.92817 0.016219 -0.006491 -0.016938
3.70076 5.02450 4.83048 0.009345 -0.023412 -0.070367
6.76159 9.95448 9.58511 0.017218 0.036107 0.018997
9.32515 0.04010 3.20081 -0.004159 -0.009191 -0.022441
1.86917 4.21702 0.30266 -0.023894 -0.025167 0.115476
9.25525 10.07506 7.86512 0.033877 0.056375 -0.005095
3.96091 5.52797 3.47306 0.035417 0.011678 -0.039605
7.21789 9.33928 5.25700 0.012897 -0.051640 -0.036590
9.47545 5.54076 1.69902 -0.009845 0.001995 0.039064
2.62667 4.03349 4.92106 0.018252 -0.031181 -0.078882
2.78003 6.42917 9.09433 0.011263 -0.043553 -0.017322
9.02721 9.02881 0.32950 -0.009707 -0.032923 0.018911
3.19459 9.37707 5.18286 0.032110 -0.048121 0.007346
2.00973 8.06808 6.84877 0.015537 0.045235 0.029621
5.08220 2.78267 4.08882 0.006393 0.032955 -0.069015
7.64909 2.71502 0.99133 -0.026882 0.018736 0.002681
-0.00021 1.65677 5.98630 0.031324 -0.000214 0.049781
6.91504 9.61132 8.55012 -0.009713 -0.006628 0.040703
9.45486 0.76447 4.03398 0.049421 -0.040880 0.043678
1.31582 4.82134 9.73838 -0.041265 0.027292 0.057754
8.38653 0.44910 7.46017 0.015917 -0.033391 0.003139
4.23770 6.58035 3.54195 0.004657 -0.049619 -0.012875
7.62279 9.49800 6.25906 0.008558 -0.009132 0.034365
0.22306 5.12768 2.15989 0.027984 0.014305 -0.005708
7.63200 0.41014 9.82704 -0.008467 -0.008852 0.015664
0.20669 9.82888 3.08143 -0.023894 0.015308 0.002038
1.45278 4.35034 1.29848 0.018371 -0.078416 0.081333
8.90992 9.21774 8.44982 -0.016179 0.038089 -0.037298
3.07598 5.50115 2.80336 -0.119442 -0.070602 0.017021
6.78373 0.12435 4.92031 -0.032128 0.007558 -0.002609
9.06542 4.75985 1.04245 -0.023772 -0.038212 0.004853
3.42552 5.81134 5.42550 0.016337 0.080554 0.015456
-----------------------------------------------------------------------------------
total drift: 0.028649 -0.015104 0.002742
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.7981098605 eV
energy without entropy= -629.7425149167 energy(sigma->0) = -629.77957821
d Force = 0.1481531E-01[ 0.931E-02, 0.203E-01] d Energy = 0.1490087E-01-0.856E-04
d Force = 0.1692871E+01[ 0.173E+01, 0.165E+01] d Ewald = 0.1692829E+01 0.423E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.014901 1 .order -0.014815 -0.020319 -0.009311
(g-gl).g = 0.485E-01 g.g = 0.446E-01 gl.gl = 0.434E-01
g(Force) = 0.446E-01 g(Stress)= 0.000E+00 ortho = 0.192E-02
gamma = 1.11748
trial = 0.43494
opt step = 0.77462 (harmonic = 0.80284) maximal distance =0.04501512
next E = -629.801787 (d E = -0.01858)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.5727926E-02 (-0.6164226E+00)
number of electron 378.9999881 magnetization
augmentation part 18.6746198 magnetization
free energy = -0.629792386851E+03 energy without entropy= -0.629736784846E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 2) ---------------------------------------
eigenvalue-minimisations : 4440
total energy-change (2. order) :-0.1098248E-01 (-0.1269755E-01)
number of electron 378.9999881 magnetization
augmentation part 18.6732956 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8691
0.8691
free energy = -0.629803369326E+03 energy without entropy= -0.629747771782E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 3) ---------------------------------------
eigenvalue-minimisations : 4592
total energy-change (2. order) : 0.8437387E-03 (-0.2367461E-03)
number of electron 378.9999881 magnetization
augmentation part 18.6732881 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5260
0.9977 2.0543
free energy = -0.629802525588E+03 energy without entropy= -0.629746930516E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 4) ---------------------------------------
eigenvalue-minimisations : 4448
total energy-change (2. order) : 0.3174509E-03 (-0.2414273E-03)
number of electron 378.9999881 magnetization
augmentation part 18.6732968 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3054
2.1918 0.9105 0.8138
free energy = -0.629802208137E+03 energy without entropy= -0.629746610248E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 5) ---------------------------------------
eigenvalue-minimisations : 4432
total energy-change (2. order) :-0.1204709E-04 (-0.5749803E-04)
number of electron 378.9999881 magnetization
augmentation part 18.6734063 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2389
2.3237 0.8565 0.8878 0.8878
free energy = -0.629802220184E+03 energy without entropy= -0.629746622005E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 6) ---------------------------------------
eigenvalue-minimisations : 4336
total energy-change (2. order) : 0.1022729E-04 (-0.1715834E-04)
number of electron 378.9999881 magnetization
augmentation part 18.6733089 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2616
2.3118 1.0594 1.0594 0.9387 0.9387
free energy = -0.629802209956E+03 energy without entropy= -0.629746612406E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 7) ---------------------------------------
eigenvalue-minimisations : 2648
total energy-change (2. order) : 0.3069184E-05 (-0.1633292E-05)
number of electron 378.9999881 magnetization
augmentation part 18.6733089 magnetization
free energy = -0.629802206887E+03 energy without entropy= -0.629746608369E+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 -86.7312 2 -84.7637 3 -86.4822 4 -86.1183 5 -86.4906
6 -86.2702 7 -86.3411 8 -86.2531 9 -86.4736 10 -86.9747
11 -87.0458 12 -86.2442 13 -86.4774 14 -85.8723 15 -86.5673
16 -86.5692 17 -86.1679 18 -86.7609 19 -85.8091 20 -86.7761
21 -85.8424 22 -87.0755 23 -86.6709 24 -86.6630 25 -86.1739
26 -73.0704 27 -72.7278 28 -72.5737 29 -72.3177 30 -72.2950
31 -72.8675 32 -72.7739 33 -73.0383 34 -72.8815 35 -72.5457
36 -72.5546 37 -72.5224 38 -72.9817 39 -72.6923 40 -72.6555
41 -72.9265 42 -72.1540 43 -72.6823 44 -72.5414 45 -72.5253
46 -72.6572 47 -73.0776 48 -73.3372 49 -72.1758 50 -72.7480
51 -72.8865 52 -72.7921 53 -72.7000 54 -72.8683 55 -73.0174
56 -72.8861 57 -65.3272 58 -64.9099 59 -65.0817 60 -64.7943
61 -64.7488 62 -65.2123 63 -64.5898 64 -64.8228 65 -49.9464
66 -50.1788 67 -49.8631 68 -49.9667 69 -50.8272 70 -49.9487
71 -50.1985 72 -30.4315 73 -36.1864 74 -35.6931 75 -36.1267
76 -35.8225 77 -35.6596 78 -36.0180 79 -35.5624 80 -34.4491
81 -34.4446 82 -34.1144 83 -34.3940 84 -34.1049 85 -34.4499
86 -34.3534 87 -34.3401 88 -34.3790 89 -34.2739 90 -34.2389
91 -33.9109 92 -34.2203 93 -34.1954 94 -35.5376
E-fermi : 4.5087 XC(G=0): -9.0607 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2789 2.00000
2 -18.1651 2.00000
3 -18.0043 2.00000
4 -17.7199 2.00000
5 -17.6255 2.00000
6 -17.5852 2.00000
7 -17.4476 2.00000
8 -17.3848 2.00000
9 -17.3147 2.00000
10 -17.2566 2.00000
11 -17.1659 2.00000
12 -17.0391 2.00000
13 -17.0142 2.00000
14 -16.9260 2.00000
15 -16.8615 2.00000
16 -16.8108 2.00000
17 -16.7478 2.00000
18 -16.7265 2.00000
19 -16.6831 2.00000
20 -16.6303 2.00000
21 -16.5743 2.00000
22 -16.5561 2.00000
23 -16.5125 2.00000
24 -16.4045 2.00000
25 -16.3625 2.00000
26 -16.3098 2.00000
27 -16.2748 2.00000
28 -16.2366 2.00000
29 -16.2189 2.00000
30 -16.1021 2.00000
31 -15.8985 2.00000
32 -13.9319 2.00000
33 -13.5376 2.00000
34 -13.3872 2.00000
35 -13.2494 2.00000
36 -13.0331 2.00000
37 -12.9774 2.00000
38 -12.6836 2.00000
39 -12.6326 2.00000
40 -10.0025 2.00000
41 -9.9374 2.00000
42 -9.6266 2.00000
43 -9.4761 2.00000
44 -9.2363 2.00000
45 -9.1192 2.00000
46 -8.5484 2.00000
47 -7.5828 2.00000
48 -7.3014 2.00000
49 -7.0577 2.00000
50 -6.8365 2.00000
51 -6.7410 2.00000
52 -6.6492 2.00000
53 -6.6320 2.00000
54 -6.4996 2.00000
55 -6.3768 2.00000
56 -6.2721 2.00000
57 -6.0759 2.00000
58 -5.8162 2.00000
59 -5.7475 2.00000
60 -5.6049 2.00000
61 -5.4953 2.00000
62 -5.4404 2.00000
63 -5.2024 2.00000
64 -4.9933 2.00000
65 -4.9362 2.00000
66 -4.8611 2.00000
67 -4.8148 2.00000
68 -4.7335 2.00000
69 -4.6407 2.00000
70 -4.5082 2.00000
71 -4.4947 2.00000
72 -4.4260 2.00000
73 -4.3410 2.00000
74 -4.2600 2.00000
75 -4.1793 2.00000
76 -4.1186 2.00000
77 -4.0072 2.00000
78 -3.9211 2.00000
79 -3.8434 2.00000
80 -3.7776 2.00000
81 -3.7559 2.00000
82 -3.7127 2.00000
83 -3.6282 2.00000
84 -3.5955 2.00000
85 -3.5507 2.00000
86 -3.5069 2.00000
87 -3.4138 2.00000
88 -3.3732 2.00000
89 -3.3336 2.00000
90 -3.3253 2.00000
91 -3.1850 2.00000
92 -3.0924 2.00000
93 -3.0861 2.00000
94 -2.9626 2.00000
95 -2.9018 2.00000
96 -2.8549 2.00000
97 -2.7758 2.00000
98 -2.7294 2.00000
99 -2.6769 2.00000
100 -2.6448 2.00000
101 -2.6188 2.00000
102 -2.5307 2.00000
103 -2.4590 2.00000
104 -2.4159 2.00000
105 -2.3892 2.00000
106 -2.2857 2.00000
107 -2.2399 2.00000
108 -2.1871 2.00000
109 -2.1098 2.00000
110 -2.0865 2.00000
111 -2.0548 2.00000
112 -1.8982 2.00000
113 -1.8554 2.00000
114 -1.8161 2.00000
115 -1.7766 2.00000
116 -1.7050 2.00000
117 -1.6788 2.00000
118 -1.6233 2.00000
119 -1.5872 2.00000
120 -1.5181 2.00000
121 -1.4788 2.00000
122 -1.4030 2.00000
123 -1.3832 2.00000
124 -1.3121 2.00000
125 -1.2784 2.00000
126 -1.2472 2.00000
127 -1.2352 2.00000
128 -1.1657 2.00000
129 -1.0707 2.00000
130 -1.0384 2.00000
131 -1.0028 2.00000
132 -0.9792 2.00000
133 -0.9590 2.00000
134 -0.9062 2.00000
135 -0.8565 2.00000
136 -0.7772 2.00000
137 -0.7509 2.00000
138 -0.7367 2.00000
139 -0.6873 2.00000
140 -0.6442 2.00000
141 -0.6065 2.00000
142 -0.5390 2.00000
143 -0.5006 2.00000
144 -0.4858 2.00000
145 -0.4434 2.00000
146 -0.4300 2.00000
147 -0.3951 2.00000
148 -0.3542 2.00000
149 -0.3167 2.00000
150 -0.2997 2.00000
151 -0.2670 2.00000
152 -0.2308 2.00000
153 -0.2244 2.00000
154 -0.1587 2.00000
155 -0.0983 2.00000
156 -0.0004 2.00000
157 0.0105 2.00000
158 0.0213 2.00000
159 0.1020 2.00000
160 0.1791 2.00000
161 0.2171 2.00000
162 0.2191 2.00000
163 0.2544 2.00000
164 0.2906 2.00000
165 0.3607 2.00000
166 0.3848 2.00000
167 0.4945 2.00000
168 0.5192 2.00000
169 0.5470 2.00000
170 0.5863 2.00000
171 0.6220 2.00000
172 0.6575 2.00000
173 0.7784 2.00000
174 0.8526 2.00000
175 0.9165 2.00000
176 0.9500 2.00000
177 1.0565 2.00000
178 1.1856 2.00000
179 1.2366 2.00000
180 1.3217 2.00000
181 1.4772 2.00000
182 1.5439 2.00000
183 1.6483 2.00000
184 1.8684 2.00000
185 1.9139 2.00000
186 2.3234 2.00000
187 2.7218 2.00000
188 2.8734 2.00000
189 3.5788 2.00000
190 4.5139 0.95583
191 5.1231 -0.00012
192 5.9299 -0.00000
193 6.1745 -0.00000
194 6.6351 -0.00000
195 7.0591 -0.00000
196 7.0932 -0.00000
197 7.1399 -0.00000
198 7.4110 -0.00000
199 7.4999 -0.00000
200 7.5837 -0.00000
201 7.9208 -0.00000
202 7.9839 -0.00000
203 8.0909 -0.00000
204 8.1538 -0.00000
205 8.2409 -0.00000
206 8.2942 -0.00000
207 8.3813 -0.00000
208 8.4674 -0.00000
209 8.5533 -0.00000
210 8.6098 -0.00000
211 8.7276 -0.00000
212 8.7851 -0.00000
213 8.8197 -0.00000
214 8.9434 -0.00000
215 8.9453 -0.00000
216 8.9929 -0.00000
217 9.0558 -0.00000
218 9.0885 -0.00000
219 9.1674 -0.00000
220 9.2687 -0.00000
221 9.2843 -0.00000
222 9.3869 -0.00000
223 9.4696 -0.00000
224 9.5155 -0.00000
225 9.5585 -0.00000
226 9.6233 -0.00000
227 9.6815 -0.00000
228 9.7095 -0.00000
229 9.8613 0.00000
230 9.9497 0.00000
231 10.0071 0.00000
232 10.0133 0.00000
233 10.0400 0.00000
234 10.1178 0.00000
235 10.1896 0.00000
236 10.2462 0.00000
237 10.3169 0.00000
238 10.3704 0.00000
239 10.4294 0.00000
240 10.4580 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2556 2.00000
2 -18.1901 2.00000
3 -18.0066 2.00000
4 -17.7029 2.00000
5 -17.6636 2.00000
6 -17.5906 2.00000
7 -17.4072 2.00000
8 -17.3822 2.00000
9 -17.3004 2.00000
10 -17.2527 2.00000
11 -17.1990 2.00000
12 -17.0470 2.00000
13 -17.0054 2.00000
14 -16.8996 2.00000
15 -16.8916 2.00000
16 -16.8043 2.00000
17 -16.7412 2.00000
18 -16.7258 2.00000
19 -16.6855 2.00000
20 -16.6482 2.00000
21 -16.5701 2.00000
22 -16.5224 2.00000
23 -16.5127 2.00000
24 -16.4379 2.00000
25 -16.3755 2.00000
26 -16.2981 2.00000
27 -16.2665 2.00000
28 -16.2479 2.00000
29 -16.1986 2.00000
30 -16.1063 2.00000
31 -15.8993 2.00000
32 -13.9329 2.00000
33 -13.5371 2.00000
34 -13.3831 2.00000
35 -13.2488 2.00000
36 -13.0406 2.00000
37 -12.9776 2.00000
38 -12.6827 2.00000
39 -12.6323 2.00000
40 -10.0067 2.00000
41 -9.9395 2.00000
42 -9.6249 2.00000
43 -9.4698 2.00000
44 -9.2108 2.00000
45 -9.1489 2.00000
46 -8.5367 2.00000
47 -7.5256 2.00000
48 -7.3249 2.00000
49 -7.0981 2.00000
50 -6.8814 2.00000
51 -6.7206 2.00000
52 -6.6715 2.00000
53 -6.5856 2.00000
54 -6.4452 2.00000
55 -6.3289 2.00000
56 -6.2230 2.00000
57 -6.1992 2.00000
58 -5.9186 2.00000
59 -5.7809 2.00000
60 -5.6351 2.00000
61 -5.4109 2.00000
62 -5.3611 2.00000
63 -5.3380 2.00000
64 -5.0581 2.00000
65 -4.9292 2.00000
66 -4.8869 2.00000
67 -4.7245 2.00000
68 -4.6740 2.00000
69 -4.6109 2.00000
70 -4.5708 2.00000
71 -4.4691 2.00000
72 -4.3760 2.00000
73 -4.3172 2.00000
74 -4.2252 2.00000
75 -4.1091 2.00000
76 -4.0936 2.00000
77 -4.0669 2.00000
78 -3.9360 2.00000
79 -3.8892 2.00000
80 -3.7760 2.00000
81 -3.7122 2.00000
82 -3.7100 2.00000
83 -3.6345 2.00000
84 -3.6129 2.00000
85 -3.5369 2.00000
86 -3.4888 2.00000
87 -3.4280 2.00000
88 -3.4027 2.00000
89 -3.3364 2.00000
90 -3.2796 2.00000
91 -3.2085 2.00000
92 -3.1152 2.00000
93 -3.0502 2.00000
94 -3.0295 2.00000
95 -2.9146 2.00000
96 -2.8779 2.00000
97 -2.8047 2.00000
98 -2.7803 2.00000
99 -2.6674 2.00000
100 -2.5859 2.00000
101 -2.5532 2.00000
102 -2.5002 2.00000
103 -2.4629 2.00000
104 -2.4177 2.00000
105 -2.3919 2.00000
106 -2.3257 2.00000
107 -2.2764 2.00000
108 -2.1605 2.00000
109 -2.0663 2.00000
110 -2.0408 2.00000
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175 0.8654 2.00000
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181 1.5378 2.00000
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184 1.8634 2.00000
185 1.9046 2.00000
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187 2.7645 2.00000
188 2.8467 2.00000
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195 7.0074 -0.00000
196 7.0952 -0.00000
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199 7.5051 -0.00000
200 7.7298 -0.00000
201 7.8736 -0.00000
202 7.9976 -0.00000
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219 9.1719 -0.00000
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226 9.6436 -0.00000
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230 9.9162 0.00000
231 9.9639 0.00000
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233 10.0807 0.00000
234 10.1058 0.00000
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236 10.2348 0.00000
237 10.3126 0.00000
238 10.3815 0.00000
239 10.4137 0.00000
240 10.4903 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.803 26.236 0.012 0.013 -0.002 0.022 0.025 -0.004
26.236 36.613 0.017 0.018 -0.003 0.031 0.035 -0.006
0.012 0.017 4.233 -0.002 -0.001 7.891 -0.004 -0.002
0.013 0.018 -0.002 4.226 0.003 -0.004 7.877 0.005
-0.002 -0.003 -0.001 0.003 4.230 -0.002 0.005 7.885
0.022 0.031 7.891 -0.004 -0.002 14.721 -0.008 -0.003
0.025 0.035 -0.004 7.877 0.005 -0.008 14.696 0.009
-0.004 -0.006 -0.002 0.005 7.885 -0.003 0.009 14.709
total augmentation occupancy for first ion, spin component: 1
8.985 -4.442 0.386 2.977 0.255 -0.181 -1.074 -0.143
-4.442 2.539 -0.395 -2.127 -0.166 0.161 0.670 0.097
0.386 -0.395 2.847 1.249 1.753 -0.846 -0.406 -0.628
2.977 -2.127 1.249 4.462 -0.057 -0.416 -1.243 -0.077
0.255 -0.166 1.753 -0.057 4.941 -0.627 -0.079 -1.514
-0.181 0.161 -0.846 -0.416 -0.627 0.263 0.138 0.224
-1.074 0.670 -0.406 -1.243 -0.079 0.138 0.381 0.051
-0.143 0.097 -0.628 -0.077 -1.514 0.224 0.051 0.483
------------------------ 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 -4136.76028 -4098.29798 -3709.20145 310.46973 -365.70541 217.26796
Hartree 2658.59488 2578.66606 2829.01573 -13.46972 -243.92246 56.52253
E(xc) -1641.86955 -1641.43277 -1641.71076 0.22822 -0.50747 0.59090
Local -3789.01172 -3698.07948 -4337.61929 -273.25794 599.43311 -250.46274
n-local -104.20177 -101.17173 -99.38478 13.37059 -2.10606 -1.67056
augment 90.44458 88.94795 86.23392 -2.77835 -0.63622 -0.96231
Kinetic 6450.52064 6397.39690 6396.49780 -43.68873 11.40450 -29.94588
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.0944474 3.4066163 1.2088426 -9.1262020 -2.0400060 -8.6601019
in kB 7.7826329 5.2041845 1.8467122 -13.9418220 -3.1164552 -13.2297751
external PRESSURE = 4.9445099 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.109E+02 0.323E+02 -.189E+02 -.127E+02 -.366E+02 0.217E+02 0.179E+01 0.436E+01 -.291E+01 -.202E-03 -.163E-03 0.408E-03
0.450E+02 -.979E+01 0.352E+02 -.493E+02 0.961E+01 -.383E+02 0.419E+01 0.116E+00 0.313E+01 -.196E-03 -.172E-03 -.839E-04
-.807E-01 -.462E+02 0.153E+02 -.213E+01 0.510E+02 -.170E+02 0.217E+01 -.485E+01 0.170E+01 0.938E-04 0.432E-04 -.388E-03
0.153E+02 0.383E+02 0.259E+02 -.174E+02 -.422E+02 -.292E+02 0.200E+01 0.385E+01 0.326E+01 0.181E-03 0.197E-03 0.720E-03
0.213E+02 -.584E+02 -.465E+02 -.230E+02 0.638E+02 0.507E+02 0.175E+01 -.532E+01 -.414E+01 -.629E-04 -.934E-04 -.661E-03
-----------------------------------------------------------------------------------------------
0.538E+02 -.129E+03 -.259E+02 -.203E-12 0.711E-14 -.334E-12 -.538E+02 0.129E+03 0.259E+02 -.123E-01 -.295E-02 -.709E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09756 6.60293 8.47403 -0.050757 -0.020972 0.029295
8.00058 5.52942 8.32395 -0.077416 -0.041857 -0.031653
3.66638 4.52911 -0.04250 0.035051 0.033068 0.039803
2.06311 8.25410 2.56754 0.036934 -0.025857 0.005879
6.90534 8.36553 0.32919 -0.082328 -0.001898 -0.072645
6.25962 5.48865 6.81590 -0.030443 -0.009587 -0.000620
2.16851 1.28390 5.17542 -0.056167 -0.024124 -0.050755
5.35086 4.62460 2.61236 0.003448 -0.056784 -0.072834
5.44359 1.05002 9.46366 0.044900 0.036241 -0.035286
0.14860 4.83500 5.46062 0.054639 0.024363 0.124149
4.41709 0.08198 6.92276 0.010568 0.044662 -0.042719
2.24590 2.50608 9.88792 -0.037253 -0.024520 -0.017470
9.98280 1.19515 8.98330 0.038114 -0.089584 0.020464
8.63247 8.82523 4.21314 0.022196 0.125646 -0.014214
5.95902 1.71225 2.17124 -0.138445 -0.113258 -0.014387
9.94703 6.99655 0.62683 0.157017 0.074499 -0.050035
8.78412 3.50930 7.45467 -0.076785 -0.001036 0.060024
6.15318 2.55324 7.06210 -0.000287 -0.025916 -0.012441
1.36504 2.13390 2.39446 0.017733 -0.061330 0.107706
5.85438 8.16548 5.43072 -0.053898 -0.026764 -0.052086
0.23800 9.54014 6.54226 0.039455 0.158844 -0.011035
4.99985 9.00497 2.64543 -0.046055 -0.001087 0.018820
0.23388 6.95911 7.70929 0.022409 0.041508 -0.048759
8.35651 5.85078 3.14912 -0.044699 0.051617 0.073178
9.21059 1.26454 1.85219 0.022710 -0.025266 -0.004905
6.00495 7.38266 9.52989 0.033517 0.017806 -0.013368
4.95481 4.60864 0.98552 -0.053858 -0.003737 -0.000758
2.04425 1.12467 3.54800 -0.064470 0.004750 -0.066055
2.27524 1.60574 1.09602 0.059089 -0.079942 0.048118
3.68808 3.06302 9.24947 0.021611 0.044869 -0.030681
5.52069 4.00861 6.65095 0.032898 0.010509 0.020967
6.12177 8.22633 1.76670 0.036268 0.026177 0.011725
6.21116 6.57346 5.55878 -0.013794 0.024463 0.037619
4.22447 0.39281 8.52285 -0.058085 0.034398 0.060325
5.07887 1.58066 0.79022 0.031258 -0.036813 0.047891
8.32498 7.45732 3.40562 -0.038222 -0.131918 -0.012784
6.14496 2.31890 8.67190 -0.033217 -0.028111 -0.057281
5.39550 1.29043 6.36099 0.107644 0.098157 0.026746
0.47049 6.55106 9.30323 -0.014542 -0.017730 0.069889
1.41174 1.59866 8.81897 -0.074204 -0.050252 -0.114518
1.36739 4.41560 4.47046 0.012861 0.042084 -0.057549
8.76012 6.93800 7.58663 0.031031 0.023102 -0.039471
1.07256 7.84359 1.29467 0.019947 0.022811 0.027255
7.71397 2.54118 6.59418 -0.082063 0.006004 0.061756
9.20505 2.62524 8.78638 -0.005572 0.033057 -0.020560
6.85021 5.28024 2.83688 0.130079 0.078760 -0.015788
4.85217 8.31474 4.13470 -0.019722 0.057485 0.013333
5.02656 8.68242 6.80337 0.040166 -0.092540 -0.003144
9.84458 8.58535 5.30295 0.016186 -0.029373 -0.021464
3.52315 8.86013 1.93706 0.004695 -0.078916 0.002895
5.62092 0.32277 2.96597 0.028078 0.023241 -0.018731
0.77542 5.89004 6.56440 -0.025256 -0.003446 0.024454
10.01750 3.50042 6.35818 -0.008718 0.082376 -0.003522
9.01650 5.22468 4.55237 -0.046146 0.019300 -0.164628
2.82493 2.78117 5.43538 0.034485 0.017637 0.032646
9.66306 0.66435 0.35659 -0.002437 0.022065 0.056359
3.69388 5.97964 9.18536 0.005731 0.081770 -0.006900
8.61285 8.08216 0.42751 -0.028418 -0.017123 -0.037416
3.15884 0.03365 5.79666 -0.026012 0.149728 -0.026401
1.20297 8.38310 7.40171 0.033914 -0.118022 0.078575
5.36575 2.98679 3.12438 -0.064366 0.023093 0.105964
7.63567 1.98510 1.72728 0.109820 0.018475 -0.087511
0.70698 0.92051 5.93013 0.043128 0.000852 -0.024476
3.70213 5.02631 4.82373 -0.007208 -0.030569 -0.035960
6.76205 9.95347 9.58566 -0.006633 0.042366 0.017943
9.32737 0.03813 3.20115 -0.014851 -0.010095 -0.017057
1.87127 4.21919 0.31158 0.029858 -0.030544 0.048456
9.25478 10.07879 7.86531 -0.009487 0.074142 0.025171
3.95965 5.52675 3.46505 0.020026 0.001386 -0.042433
7.21736 9.33552 5.25521 0.038854 -0.035361 -0.063797
9.47849 5.53748 1.69738 -0.023668 -0.007828 0.073113
2.62940 4.03593 4.91912 0.005872 -0.133917 -0.058537
2.77850 6.43069 9.09111 0.030879 -0.061481 -0.010722
9.02683 9.02624 0.32982 0.007669 -0.013856 0.016447
3.19604 9.37892 5.18319 0.036634 -0.127399 -0.052573
2.01182 8.07231 6.85220 -0.016057 0.063827 0.045111
5.08434 2.78753 4.08897 0.032456 0.046427 -0.162466
7.64584 2.71352 0.99682 -0.027748 -0.019296 0.042057
0.00245 1.65847 5.98859 0.023342 0.015973 0.049855
6.91540 9.61017 8.55133 -0.010286 -0.014384 0.020815
9.46059 0.76053 4.03644 0.052790 -0.055372 0.022302
1.31215 4.82776 9.75812 -0.061315 0.058883 0.017157
8.38551 0.45149 7.45839 0.028112 -0.038757 0.008200
4.22909 6.57997 3.53409 0.020047 -0.015029 -0.030044
7.62082 9.49170 6.25750 0.023249 0.000230 0.057945
0.22758 5.13005 2.16010 0.033007 0.015663 -0.008821
7.63315 0.40728 9.82659 0.002734 0.009316 0.023023
0.20742 9.82447 3.07649 -0.020602 0.019129 0.009033
1.46736 4.34600 1.31034 -0.023272 -0.071450 0.178079
8.90898 9.22163 8.45044 -0.010885 0.042949 -0.043065
3.07487 5.49241 2.79467 -0.105958 -0.066050 0.029301
6.78630 0.12246 4.91882 -0.033659 -0.003151 0.002604
9.07158 4.75163 1.04594 -0.030576 -0.047701 -0.009948
3.42406 5.81337 5.41811 0.032727 0.076292 -0.002172
-----------------------------------------------------------------------------------
total drift: 0.005804 0.005510 0.014631
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.8022068873 eV
energy without entropy= -629.7466083688 energy(sigma->0) = -629.78367405
d Force = 0.4000300E-02[ 0.728E-03, 0.727E-02] d Energy = 0.4097027E-02-0.967E-04
d Force = 0.1377195E+01[ 0.140E+01, 0.135E+01] d Ewald = 0.1377178E+01 0.173E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.5211269E-03 (-0.9241673E+00)
number of electron 378.9999909 magnetization
augmentation part 18.6746178 magnetization
free energy = -0.629801688830E+03 energy without entropy= -0.629746093145E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 2) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) :-0.1643266E-01 (-0.1910410E-01)
number of electron 378.9999909 magnetization
augmentation part 18.6743669 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8758
0.8758
free energy = -0.629818121487E+03 energy without entropy= -0.629762531846E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 3) ---------------------------------------
eigenvalue-minimisations : 4552
total energy-change (2. order) : 0.1259124E-02 (-0.3585873E-03)
number of electron 378.9999909 magnetization
augmentation part 18.6739050 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5332
0.9956 2.0709
free energy = -0.629816862363E+03 energy without entropy= -0.629761277317E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 4) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) : 0.4520428E-03 (-0.3814573E-03)
number of electron 378.9999909 magnetization
augmentation part 18.6734228 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2999
2.1949 0.9200 0.7848
free energy = -0.629816410320E+03 energy without entropy= -0.629760822328E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 5) ---------------------------------------
eigenvalue-minimisations : 4432
total energy-change (2. order) :-0.8356161E-05 (-0.8722239E-04)
number of electron 378.9999909 magnetization
augmentation part 18.6737587 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2588
2.3519 0.8651 0.9091 0.9091
free energy = -0.629816418676E+03 energy without entropy= -0.629760828509E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 6) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.1775733E-04 (-0.3047703E-04)
number of electron 378.9999909 magnetization
augmentation part 18.6737509 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2596
2.3229 1.0342 1.0342 0.9534 0.9534
free energy = -0.629816400919E+03 energy without entropy= -0.629760810329E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 7) ---------------------------------------
eigenvalue-minimisations : 3000
total energy-change (2. order) : 0.5337577E-05 (-0.2760346E-05)
number of electron 378.9999909 magnetization
augmentation part 18.6737509 magnetization
free energy = -0.629816395581E+03 energy without entropy= -0.629760803145E+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 -86.7212 2 -84.7557 3 -86.4906 4 -86.1232 5 -86.4837
6 -86.2590 7 -86.3523 8 -86.2583 9 -86.4836 10 -86.9668
11 -87.0625 12 -86.2510 13 -86.4793 14 -85.8666 15 -86.5673
16 -86.5625 17 -86.1608 18 -86.7626 19 -85.8039 20 -86.7676
21 -85.8485 22 -87.0889 23 -86.6723 24 -86.6277 25 -86.1655
26 -73.0633 27 -72.7414 28 -72.5844 29 -72.3144 30 -72.2873
31 -72.8668 32 -72.7703 33 -73.0287 34 -72.8856 35 -72.5574
36 -72.5389 37 -72.5318 38 -72.9976 39 -72.6923 40 -72.6718
41 -72.9252 42 -72.1473 43 -72.6800 44 -72.5421 45 -72.5136
46 -72.6417 47 -73.0898 48 -73.3341 49 -72.1591 50 -72.7546
51 -72.9032 52 -72.7933 53 -72.7028 54 -72.8494 55 -73.0283
56 -72.8923 57 -65.3312 58 -64.9018 59 -65.0983 60 -64.7940
61 -64.7539 62 -65.2005 63 -64.6031 64 -64.8252 65 -49.9491
66 -50.1771 67 -49.8702 68 -49.9736 69 -50.8357 70 -49.9483
71 -50.1800 72 -30.4373 73 -36.2041 74 -35.6931 75 -36.1128
76 -35.8303 77 -35.7033 78 -36.0187 79 -35.5724 80 -34.4582
81 -34.4357 82 -34.1091 83 -34.4103 84 -34.1240 85 -34.4354
86 -34.3342 87 -34.3520 88 -34.3831 89 -34.2843 90 -34.2485
91 -33.9039 92 -34.2127 93 -34.1707 94 -35.5107
E-fermi : 4.5175 XC(G=0): -9.0602 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2847 2.00000
2 -18.1694 2.00000
3 -18.0133 2.00000
4 -17.7234 2.00000
5 -17.6313 2.00000
6 -17.5918 2.00000
7 -17.4483 2.00000
8 -17.3824 2.00000
9 -17.3082 2.00000
10 -17.2540 2.00000
11 -17.1651 2.00000
12 -17.0445 2.00000
13 -17.0188 2.00000
14 -16.9311 2.00000
15 -16.8683 2.00000
16 -16.8135 2.00000
17 -16.7467 2.00000
18 -16.7320 2.00000
19 -16.6857 2.00000
20 -16.6238 2.00000
21 -16.5731 2.00000
22 -16.5568 2.00000
23 -16.5119 2.00000
24 -16.4065 2.00000
25 -16.3622 2.00000
26 -16.3139 2.00000
27 -16.2670 2.00000
28 -16.2372 2.00000
29 -16.2077 2.00000
30 -16.1039 2.00000
31 -15.8909 2.00000
32 -13.9282 2.00000
33 -13.5500 2.00000
34 -13.3979 2.00000
35 -13.2469 2.00000
36 -13.0217 2.00000
37 -12.9773 2.00000
38 -12.6975 2.00000
39 -12.6475 2.00000
40 -9.9999 2.00000
41 -9.9465 2.00000
42 -9.6169 2.00000
43 -9.4772 2.00000
44 -9.2431 2.00000
45 -9.1197 2.00000
46 -8.5442 2.00000
47 -7.5818 2.00000
48 -7.2996 2.00000
49 -7.0575 2.00000
50 -6.8397 2.00000
51 -6.7418 2.00000
52 -6.6500 2.00000
53 -6.6381 2.00000
54 -6.5051 2.00000
55 -6.3772 2.00000
56 -6.2729 2.00000
57 -6.0750 2.00000
58 -5.8215 2.00000
59 -5.7500 2.00000
60 -5.6060 2.00000
61 -5.4962 2.00000
62 -5.4401 2.00000
63 -5.2038 2.00000
64 -4.9913 2.00000
65 -4.9364 2.00000
66 -4.8649 2.00000
67 -4.8154 2.00000
68 -4.7347 2.00000
69 -4.6398 2.00000
70 -4.5098 2.00000
71 -4.5002 2.00000
72 -4.4327 2.00000
73 -4.3411 2.00000
74 -4.2619 2.00000
75 -4.1791 2.00000
76 -4.1243 2.00000
77 -4.0086 2.00000
78 -3.9232 2.00000
79 -3.8468 2.00000
80 -3.7785 2.00000
81 -3.7594 2.00000
82 -3.7109 2.00000
83 -3.6306 2.00000
84 -3.5927 2.00000
85 -3.5517 2.00000
86 -3.5051 2.00000
87 -3.4181 2.00000
88 -3.3757 2.00000
89 -3.3359 2.00000
90 -3.3240 2.00000
91 -3.1902 2.00000
92 -3.0916 2.00000
93 -3.0892 2.00000
94 -2.9625 2.00000
95 -2.9055 2.00000
96 -2.8573 2.00000
97 -2.7752 2.00000
98 -2.7276 2.00000
99 -2.6766 2.00000
100 -2.6445 2.00000
101 -2.6179 2.00000
102 -2.5332 2.00000
103 -2.4542 2.00000
104 -2.4201 2.00000
105 -2.3886 2.00000
106 -2.2873 2.00000
107 -2.2377 2.00000
108 -2.1869 2.00000
109 -2.1092 2.00000
110 -2.0861 2.00000
111 -2.0545 2.00000
112 -1.8952 2.00000
113 -1.8585 2.00000
114 -1.8122 2.00000
115 -1.7761 2.00000
116 -1.7047 2.00000
117 -1.6771 2.00000
118 -1.6245 2.00000
119 -1.5877 2.00000
120 -1.5166 2.00000
121 -1.4747 2.00000
122 -1.4074 2.00000
123 -1.3858 2.00000
124 -1.3108 2.00000
125 -1.2783 2.00000
126 -1.2498 2.00000
127 -1.2358 2.00000
128 -1.1676 2.00000
129 -1.0748 2.00000
130 -1.0381 2.00000
131 -1.0059 2.00000
132 -0.9833 2.00000
133 -0.9622 2.00000
134 -0.9077 2.00000
135 -0.8570 2.00000
136 -0.7818 2.00000
137 -0.7518 2.00000
138 -0.7376 2.00000
139 -0.6924 2.00000
140 -0.6430 2.00000
141 -0.6082 2.00000
142 -0.5415 2.00000
143 -0.5027 2.00000
144 -0.4875 2.00000
145 -0.4459 2.00000
146 -0.4336 2.00000
147 -0.3976 2.00000
148 -0.3510 2.00000
149 -0.3170 2.00000
150 -0.2999 2.00000
151 -0.2735 2.00000
152 -0.2362 2.00000
153 -0.2265 2.00000
154 -0.1566 2.00000
155 -0.1009 2.00000
156 0.0012 2.00000
157 0.0082 2.00000
158 0.0210 2.00000
159 0.1042 2.00000
160 0.1754 2.00000
161 0.2153 2.00000
162 0.2184 2.00000
163 0.2517 2.00000
164 0.2915 2.00000
165 0.3597 2.00000
166 0.3877 2.00000
167 0.4941 2.00000
168 0.5175 2.00000
169 0.5484 2.00000
170 0.5884 2.00000
171 0.6221 2.00000
172 0.6641 2.00000
173 0.7813 2.00000
174 0.8453 2.00000
175 0.9182 2.00000
176 0.9426 2.00000
177 1.0514 2.00000
178 1.1789 2.00000
179 1.2304 2.00000
180 1.3153 2.00000
181 1.4786 2.00000
182 1.5485 2.00000
183 1.6537 2.00000
184 1.8675 2.00000
185 1.9017 2.00000
186 2.3198 2.00000
187 2.7253 2.00000
188 2.8772 2.00000
189 3.5842 2.00000
190 4.5228 0.95498
191 5.1294 -0.00013
192 5.9246 -0.00000
193 6.1822 -0.00000
194 6.6368 -0.00000
195 7.0665 -0.00000
196 7.0909 -0.00000
197 7.1385 -0.00000
198 7.4132 -0.00000
199 7.5032 -0.00000
200 7.5819 -0.00000
201 7.9205 -0.00000
202 7.9856 -0.00000
203 8.0932 -0.00000
204 8.1556 -0.00000
205 8.2409 -0.00000
206 8.2949 -0.00000
207 8.3787 -0.00000
208 8.4725 -0.00000
209 8.5539 -0.00000
210 8.6076 -0.00000
211 8.7241 -0.00000
212 8.7936 -0.00000
213 8.8221 -0.00000
214 8.9445 -0.00000
215 8.9462 -0.00000
216 8.9960 -0.00000
217 9.0590 -0.00000
218 9.0919 -0.00000
219 9.1648 -0.00000
220 9.2667 -0.00000
221 9.2842 -0.00000
222 9.3878 -0.00000
223 9.4687 -0.00000
224 9.5222 -0.00000
225 9.5555 -0.00000
226 9.6208 -0.00000
227 9.6846 -0.00000
228 9.7068 -0.00000
229 9.8598 0.00000
230 9.9531 0.00000
231 10.0078 0.00000
232 10.0179 0.00000
233 10.0406 0.00000
234 10.1199 0.00000
235 10.1927 0.00000
236 10.2489 0.00000
237 10.3209 0.00000
238 10.3704 0.00000
239 10.4345 0.00000
240 10.4581 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2620 2.00000
2 -18.1938 2.00000
3 -18.0160 2.00000
4 -17.7063 2.00000
5 -17.6680 2.00000
6 -17.5966 2.00000
7 -17.4077 2.00000
8 -17.3814 2.00000
9 -17.2944 2.00000
10 -17.2512 2.00000
11 -17.1981 2.00000
12 -17.0497 2.00000
13 -17.0119 2.00000
14 -16.9042 2.00000
15 -16.8965 2.00000
16 -16.8078 2.00000
17 -16.7468 2.00000
18 -16.7295 2.00000
19 -16.6866 2.00000
20 -16.6363 2.00000
21 -16.5741 2.00000
22 -16.5256 2.00000
23 -16.5057 2.00000
24 -16.4404 2.00000
25 -16.3806 2.00000
26 -16.2973 2.00000
27 -16.2595 2.00000
28 -16.2409 2.00000
29 -16.1952 2.00000
30 -16.1080 2.00000
31 -15.8916 2.00000
32 -13.9293 2.00000
33 -13.5495 2.00000
34 -13.3941 2.00000
35 -13.2464 2.00000
36 -13.0290 2.00000
37 -12.9775 2.00000
38 -12.6966 2.00000
39 -12.6472 2.00000
40 -10.0046 2.00000
41 -9.9481 2.00000
42 -9.6155 2.00000
43 -9.4706 2.00000
44 -9.2193 2.00000
45 -9.1475 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 0.012 0.013 -0.002 0.022 0.026 -0.004
26.235 36.611 0.016 0.019 -0.003 0.031 0.036 -0.006
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0.013 0.019 -0.002 4.226 0.003 -0.004 7.877 0.005
-0.002 -0.003 -0.001 0.003 4.230 -0.002 0.005 7.885
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0.026 0.036 -0.004 7.877 0.005 -0.008 14.696 0.009
-0.004 -0.006 -0.002 0.005 7.885 -0.003 0.009 14.709
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 -4141.94903 -4098.19252 -3706.10782 313.99319 -369.66833 215.14795
Hartree 2654.13026 2579.36010 2830.37536 -12.51466 -244.96042 55.22904
E(xc) -1641.90636 -1641.48851 -1641.75683 0.22024 -0.49656 0.59489
Local -3779.50880 -3698.98703 -4341.98222 -277.49690 604.12722 -247.04128
n-local -104.20725 -100.98554 -99.27705 13.58357 -2.30549 -1.67571
augment 90.43900 88.95266 86.22706 -2.79032 -0.61487 -0.96599
Kinetic 6450.68579 6397.66104 6396.64408 -43.92477 11.43562 -30.23541
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.0612725 3.6978658 1.5002491 -8.9296512 -2.4828221 -8.9465042
in kB 7.7319525 5.6491175 2.2918850 -13.6415573 -3.7929320 -13.6673032
external PRESSURE = 5.2243183 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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0.429E+02 -.312E+02 0.113E+02 -.477E+02 0.364E+02 -.108E+02 0.477E+01 -.522E+01 -.404E+00 0.501E-03 -.628E-03 0.112E-03
-.855E+01 0.203E+02 0.401E+02 0.932E+01 -.220E+02 -.450E+02 -.775E+00 0.167E+01 0.498E+01 -.199E-03 0.676E-03 0.779E-05
0.444E+01 -.396E+02 -.215E+02 -.368E+01 0.428E+02 0.253E+02 -.717E+00 -.329E+01 -.390E+01 0.516E-03 -.325E-04 0.214E-03
0.226E+02 -.165E+02 0.200E+02 -.256E+02 0.197E+02 -.235E+02 0.299E+01 -.314E+01 0.353E+01 0.450E-03 -.271E-04 0.366E-03
0.315E+02 -.103E+02 0.190E+02 -.358E+02 0.130E+02 -.210E+02 0.429E+01 -.266E+01 0.203E+01 0.300E-03 0.255E-03 0.656E-04
0.916E+01 -.311E+02 0.755E+01 -.773E+01 0.367E+02 -.716E+01 -.140E+01 -.561E+01 -.436E+00 -.583E-03 0.399E-03 -.371E-03
-.143E+02 -.812E+01 -.367E+02 0.164E+02 0.889E+01 0.417E+02 -.201E+01 -.774E+00 -.499E+01 0.600E-04 0.599E-03 0.284E-03
-.363E+02 0.201E+02 -.136E+02 0.407E+02 -.221E+02 0.159E+02 -.443E+01 0.200E+01 -.232E+01 0.934E-03 -.407E-03 -.546E-04
-.289E+02 -.196E+02 -.103E+02 0.334E+02 0.227E+02 0.115E+02 -.440E+01 -.310E+01 -.123E+01 -.223E-03 -.482E-05 -.106E-03
-.382E+02 0.170E+02 0.102E+02 0.430E+02 -.187E+02 -.107E+02 -.476E+01 0.170E+01 0.500E+00 0.397E-03 0.515E-03 0.204E-03
0.197E+02 -.131E+02 -.424E+02 -.217E+02 0.137E+02 0.477E+02 0.198E+01 -.657E+00 -.513E+01 0.130E-02 -.497E-03 0.239E-03
0.109E+02 0.324E+02 -.188E+02 -.127E+02 -.367E+02 0.217E+02 0.179E+01 0.436E+01 -.290E+01 0.193E-04 0.966E-03 -.400E-04
0.448E+02 -.954E+01 0.349E+02 -.490E+02 0.932E+01 -.380E+02 0.417E+01 0.167E+00 0.310E+01 0.864E-04 -.191E-03 -.185E-03
-.239E+00 -.462E+02 0.151E+02 -.193E+01 0.510E+02 -.168E+02 0.215E+01 -.484E+01 0.168E+01 -.750E-03 0.559E-03 -.258E-03
0.152E+02 0.383E+02 0.257E+02 -.172E+02 -.422E+02 -.289E+02 0.198E+01 0.386E+01 0.322E+01 0.498E-03 -.396E-03 0.162E-03
0.214E+02 -.583E+02 -.463E+02 -.231E+02 0.636E+02 0.503E+02 0.175E+01 -.528E+01 -.409E+01 -.563E-04 0.369E-03 -.301E-03
-----------------------------------------------------------------------------------------------
0.542E+02 -.129E+03 -.245E+02 -.259E-12 -.547E-12 0.355E-13 -.541E+02 0.129E+03 0.246E+02 -.221E-01 0.798E-02 -.414E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09539 6.60176 8.47443 0.019134 0.017031 0.010582
8.00083 5.53374 8.32203 -0.077515 -0.026907 -0.024753
3.66676 4.53161 -0.04143 0.031817 -0.013929 -0.033274
2.06277 8.25079 2.56293 0.026023 -0.028992 -0.013856
6.90336 8.36544 0.32850 -0.038931 -0.025131 -0.044064
6.25964 5.48782 6.81595 -0.036136 0.028599 0.013566
2.17131 1.28586 5.17459 -0.092287 -0.020454 -0.090187
5.35342 4.62352 2.60552 0.060720 0.024953 -0.046870
5.44390 1.04930 9.46307 0.001335 0.030051 0.000354
0.15074 4.83379 5.46189 -0.034440 0.074378 0.011863
4.41758 0.08313 6.92174 0.032833 0.005360 -0.038310
2.24192 2.51076 9.88994 -0.019377 -0.072356 -0.048771
9.98135 1.19800 8.98562 -0.091070 0.002828 0.025061
8.63541 8.82402 4.21314 0.017984 0.044388 -0.025464
5.95301 1.70860 2.17199 -0.036699 -0.020931 0.016620
9.94733 6.99213 0.62206 0.092971 0.070287 -0.009455
8.78249 3.51374 7.45854 -0.048541 0.018060 0.021714
6.15065 2.55445 7.06411 0.016864 0.063011 -0.009250
1.36062 2.13399 2.39783 0.003285 -0.026252 0.050915
5.85233 8.16357 5.42878 -0.005469 -0.052018 -0.027695
0.23887 9.54884 6.54659 0.070567 -0.031175 -0.058230
4.99846 9.00419 2.64650 -0.024924 -0.027167 -0.015534
0.23438 6.96120 7.70443 -0.039160 0.000469 -0.012414
8.35989 5.84866 3.14848 -0.035819 0.023975 0.004428
9.20915 1.26365 1.85406 0.018309 -0.017165 0.033136
5.99818 7.38276 9.53505 0.015202 0.002641 -0.042018
4.96144 4.60789 0.97805 -0.052103 0.001690 0.006572
2.04260 1.12588 3.54660 -0.030303 -0.031968 0.022115
2.27253 1.61117 1.09808 0.048803 -0.106039 0.038543
3.68523 3.06225 9.25022 0.002488 0.094939 -0.013913
5.51610 4.01099 6.65401 0.034810 -0.058931 0.023964
6.12618 8.22975 1.76921 -0.006695 0.046871 0.059565
6.20715 6.57141 5.55902 -0.009038 0.034742 0.014973
4.22318 0.39179 8.52254 -0.029315 0.042880 0.048170
5.07736 1.57852 0.79119 0.009080 -0.055234 -0.031702
8.32934 7.45268 3.40647 -0.017376 0.004641 0.025959
6.14292 2.31902 8.67286 -0.037800 -0.023030 -0.029790
5.40000 1.29080 6.36192 0.036286 0.025729 0.004641
0.46733 6.54513 9.29930 -0.007475 -0.008972 -0.001742
1.40578 1.60322 8.81870 0.047136 0.004528 -0.059808
1.36859 4.41399 4.47178 0.034801 0.031235 -0.069320
8.75919 6.94091 7.58018 0.073037 0.025651 -0.024580
1.07393 7.83883 1.28824 0.033336 0.037056 0.044744
7.71133 2.54721 6.59928 -0.047657 -0.003049 0.024299
9.20180 2.63118 8.78923 0.040715 -0.061092 0.028722
6.85488 5.27960 2.83273 0.015408 0.031579 -0.029031
4.84910 8.31336 4.13558 -0.054976 0.062190 -0.039541
5.02874 8.68191 6.80178 -0.007728 -0.019588 0.017782
9.84625 8.59050 5.30618 0.026323 -0.004455 0.007074
3.52425 8.85479 1.93256 0.014061 -0.067889 0.021327
5.61526 0.32387 2.96927 -0.003251 -0.051072 0.012045
0.77600 5.89215 6.55978 -0.004538 0.051669 0.062338
10.01935 3.50554 6.36378 -0.058923 0.001147 0.037462
9.01822 5.22203 4.54774 0.049461 -0.046287 -0.027227
2.82797 2.78183 5.43474 0.056847 0.028855 0.024272
9.65913 0.66777 0.35781 0.022922 -0.002641 0.028553
3.69132 5.98013 9.18130 0.001297 0.006580 0.050144
8.61163 8.07937 0.42512 -0.013609 -0.038427 -0.039694
3.15653 0.03490 5.79738 0.065690 0.019913 -0.066546
1.20255 8.38444 7.40471 -0.005339 -0.029481 0.069820
5.36220 2.98844 3.12162 -0.014767 0.009236 -0.054518
7.63424 1.98128 1.73210 0.022345 -0.001172 -0.053825
0.71107 0.92325 5.93193 0.015886 0.077246 -0.033142
3.70361 5.02778 4.81468 -0.030212 0.016676 0.042674
6.76245 9.95328 9.58675 -0.037165 0.032918 -0.003810
9.32970 0.03551 3.20114 -0.014115 0.016982 -0.006355
1.87454 4.22109 0.32357 0.010298 0.025000 0.002184
9.25398 10.08510 7.86615 -0.011612 0.037500 0.043258
3.95861 5.52531 3.45430 -0.041813 -0.046568 -0.047962
7.21766 9.33010 5.25149 0.030412 0.030536 -0.003479
9.48160 5.53331 1.69716 -0.021931 -0.004902 0.025871
2.63286 4.03563 4.91536 -0.016061 -0.110511 -0.050720
2.77739 6.43105 9.08694 -0.018924 -0.042681 -0.012351
9.02655 9.02279 0.33060 0.009437 -0.001311 0.014048
3.19868 9.37808 5.18231 0.025888 -0.031750 0.006501
2.01397 8.07898 6.85746 0.003833 0.054574 0.029448
5.08773 2.79455 4.08521 -0.010728 0.017143 -0.011084
7.64122 2.71123 1.00450 -0.014131 0.009872 0.013117
0.00625 1.66092 5.99257 0.031755 0.027879 0.046450
6.91558 9.60843 8.55331 -0.011663 -0.015398 0.001839
9.46882 0.75441 4.03996 0.047707 -0.067303 -0.013217
1.30620 4.83697 9.78247 -0.037207 0.042378 0.034775
8.38495 0.45345 7.45644 0.000121 -0.006552 -0.002905
4.21914 6.57914 3.52382 0.034486 0.033794 -0.053638
7.61899 9.48407 6.25700 0.007838 -0.005706 0.006152
0.23387 5.13329 2.16015 0.026556 0.015560 -0.007523
7.63462 0.40405 9.82662 0.021731 0.033982 0.034606
0.20781 9.81958 3.07072 -0.007353 0.012815 0.010735
1.48448 4.33901 1.32904 -0.032562 -0.076444 0.190639
8.90758 9.22739 8.45015 -0.001772 0.035274 -0.044869
3.07096 5.48020 2.78486 -0.046184 -0.046973 0.056685
6.78861 0.12008 4.91708 -0.021351 -0.036039 0.015913
9.07829 4.74050 1.04993 -0.015117 -0.012156 0.008617
3.42307 5.81768 5.40909 0.063328 -0.011190 -0.072395
-----------------------------------------------------------------------------------
total drift: 0.017765 -0.014635 0.031407
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.8163955811 eV
energy without entropy= -629.7608031453 energy(sigma->0) = -629.79786477
d Force = 0.1401014E-01[ 0.809E-02, 0.199E-01] d Energy = 0.1418869E-01-0.179E-03
d Force = 0.1989574E+01[ 0.202E+01, 0.196E+01] d Ewald = 0.1989610E+01-0.367E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.014189 1 .order -0.014010 -0.019929 -0.008091
(g-gl).g = 0.365E-01 g.g = 0.379E-01 gl.gl = 0.446E-01
g(Force) = 0.379E-01 g(Stress)= 0.000E+00 ortho = 0.214E-02
gamma = 0.81909
trial = 0.50288
opt step = 0.80317 (harmonic = 0.84658) maximal distance =0.03889511
next E = -629.818849 (d E = -0.01664)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.2441857E-02 (-0.3297320E+00)
number of electron 378.9999927 magnetization
augmentation part 18.6745349 magnetization
free energy = -0.629813959062E+03 energy without entropy= -0.629758367236E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 2) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) :-0.5863496E-02 (-0.6821965E-02)
number of electron 378.9999927 magnetization
augmentation part 18.6740036 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8772
0.8772
free energy = -0.629819822557E+03 energy without entropy= -0.629764234097E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 3) ---------------------------------------
eigenvalue-minimisations : 4552
total energy-change (2. order) : 0.4504772E-03 (-0.1286101E-03)
number of electron 378.9999927 magnetization
augmentation part 18.6739551 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5322
0.9959 2.0684
free energy = -0.629819372080E+03 energy without entropy= -0.629763786296E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 4) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) : 0.1623509E-03 (-0.1349280E-03)
number of electron 378.9999927 magnetization
augmentation part 18.6738605 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3009
2.1948 0.9192 0.7888
free energy = -0.629819209729E+03 energy without entropy= -0.629763621904E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 5) ---------------------------------------
eigenvalue-minimisations : 4432
total energy-change (2. order) :-0.3533660E-05 (-0.3126807E-04)
number of electron 378.9999927 magnetization
augmentation part 18.6740151 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2554
2.3484 0.8634 0.9050 0.9050
free energy = -0.629819213263E+03 energy without entropy= -0.629763624024E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 6) ---------------------------------------
eigenvalue-minimisations : 4328
total energy-change (2. order) : 0.6266877E-05 (-0.1071042E-04)
number of electron 378.9999927 magnetization
augmentation part 18.6739897 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2594
2.3232 1.0363 1.0363 0.9507 0.9507
free energy = -0.629819206996E+03 energy without entropy= -0.629763617425E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 7) ---------------------------------------
eigenvalue-minimisations : 2440
total energy-change (2. order) : 0.1983382E-05 (-0.9501507E-06)
number of electron 378.9999927 magnetization
augmentation part 18.6739897 magnetization
free energy = -0.629819205013E+03 energy without entropy= -0.629763614277E+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 -86.7148 2 -84.7506 3 -86.4954 4 -86.1261 5 -86.4796
6 -86.2521 7 -86.3599 8 -86.2609 9 -86.4902 10 -86.9614
11 -87.0734 12 -86.2553 13 -86.4808 14 -85.8631 15 -86.5676
16 -86.5577 17 -86.1565 18 -86.7641 19 -85.8013 20 -86.7629
21 -85.8526 22 -87.0972 23 -86.6727 24 -86.6057 25 -86.1610
26 -73.0587 27 -72.7488 28 -72.5913 29 -72.3128 30 -72.2832
31 -72.8663 32 -72.7680 33 -73.0228 34 -72.8889 35 -72.5648
36 -72.5289 37 -72.5378 38 -73.0078 39 -72.6917 40 -72.6820
41 -72.9243 42 -72.1429 43 -72.6783 44 -72.5428 45 -72.5066
46 -72.6314 47 -73.0973 48 -73.3327 49 -72.1492 50 -72.7587
51 -72.9134 52 -72.7935 53 -72.7041 54 -72.8371 55 -73.0352
56 -72.8963 57 -65.3333 58 -64.8967 59 -65.1090 60 -64.7940
61 -64.7569 62 -65.1938 63 -64.6115 64 -64.8267 65 -49.9510
66 -50.1762 67 -49.8747 68 -49.9781 69 -50.8407 70 -49.9482
71 -50.1683 72 -30.4409 73 -36.2144 74 -35.6922 75 -36.1059
76 -35.8353 77 -35.7299 78 -36.0189 79 -35.5792 80 -34.4639
81 -34.4302 82 -34.1045 83 -34.4209 84 -34.1352 85 -34.4268
86 -34.3210 87 -34.3595 88 -34.3857 89 -34.2896 90 -34.2547
91 -33.8995 92 -34.2082 93 -34.1538 94 -35.4946
E-fermi : 4.5224 XC(G=0): -9.0600 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2887 2.00000
2 -18.1719 2.00000
3 -18.0192 2.00000
4 -17.7259 2.00000
5 -17.6350 2.00000
6 -17.5962 2.00000
7 -17.4489 2.00000
8 -17.3808 2.00000
9 -17.3037 2.00000
10 -17.2521 2.00000
11 -17.1645 2.00000
12 -17.0478 2.00000
13 -17.0216 2.00000
14 -16.9341 2.00000
15 -16.8732 2.00000
16 -16.8152 2.00000
17 -16.7467 2.00000
18 -16.7361 2.00000
19 -16.6871 2.00000
20 -16.6191 2.00000
21 -16.5714 2.00000
22 -16.5582 2.00000
23 -16.5107 2.00000
24 -16.4093 2.00000
25 -16.3600 2.00000
26 -16.3166 2.00000
27 -16.2631 2.00000
28 -16.2366 2.00000
29 -16.1997 2.00000
30 -16.1052 2.00000
31 -15.8858 2.00000
32 -13.9260 2.00000
33 -13.5585 2.00000
34 -13.4040 2.00000
35 -13.2456 2.00000
36 -13.0143 2.00000
37 -12.9777 2.00000
38 -12.7056 2.00000
39 -12.6571 2.00000
40 -9.9991 2.00000
41 -9.9518 2.00000
42 -9.6104 2.00000
43 -9.4782 2.00000
44 -9.2473 2.00000
45 -9.1186 2.00000
46 -8.5414 2.00000
47 -7.5811 2.00000
48 -7.2983 2.00000
49 -7.0575 2.00000
50 -6.8416 2.00000
51 -6.7424 2.00000
52 -6.6502 2.00000
53 -6.6419 2.00000
54 -6.5088 2.00000
55 -6.3771 2.00000
56 -6.2733 2.00000
57 -6.0741 2.00000
58 -5.8250 2.00000
59 -5.7515 2.00000
60 -5.6067 2.00000
61 -5.4969 2.00000
62 -5.4399 2.00000
63 -5.2046 2.00000
64 -4.9900 2.00000
65 -4.9364 2.00000
66 -4.8673 2.00000
67 -4.8152 2.00000
68 -4.7351 2.00000
69 -4.6394 2.00000
70 -4.5112 2.00000
71 -4.5035 2.00000
72 -4.4370 2.00000
73 -4.3411 2.00000
74 -4.2629 2.00000
75 -4.1789 2.00000
76 -4.1279 2.00000
77 -4.0095 2.00000
78 -3.9245 2.00000
79 -3.8490 2.00000
80 -3.7790 2.00000
81 -3.7616 2.00000
82 -3.7097 2.00000
83 -3.6325 2.00000
84 -3.5910 2.00000
85 -3.5525 2.00000
86 -3.5038 2.00000
87 -3.4208 2.00000
88 -3.3774 2.00000
89 -3.3371 2.00000
90 -3.3232 2.00000
91 -3.1935 2.00000
92 -3.0913 2.00000
93 -3.0909 2.00000
94 -2.9627 2.00000
95 -2.9077 2.00000
96 -2.8591 2.00000
97 -2.7748 2.00000
98 -2.7267 2.00000
99 -2.6764 2.00000
100 -2.6443 2.00000
101 -2.6171 2.00000
102 -2.5349 2.00000
103 -2.4509 2.00000
104 -2.4230 2.00000
105 -2.3879 2.00000
106 -2.2882 2.00000
107 -2.2362 2.00000
108 -2.1869 2.00000
109 -2.1088 2.00000
110 -2.0863 2.00000
111 -2.0539 2.00000
112 -1.8933 2.00000
113 -1.8602 2.00000
114 -1.8097 2.00000
115 -1.7755 2.00000
116 -1.7045 2.00000
117 -1.6758 2.00000
118 -1.6253 2.00000
119 -1.5879 2.00000
120 -1.5156 2.00000
121 -1.4721 2.00000
122 -1.4102 2.00000
123 -1.3875 2.00000
124 -1.3101 2.00000
125 -1.2781 2.00000
126 -1.2514 2.00000
127 -1.2361 2.00000
128 -1.1690 2.00000
129 -1.0772 2.00000
130 -1.0378 2.00000
131 -1.0077 2.00000
132 -0.9860 2.00000
133 -0.9642 2.00000
134 -0.9084 2.00000
135 -0.8572 2.00000
136 -0.7845 2.00000
137 -0.7523 2.00000
138 -0.7380 2.00000
139 -0.6956 2.00000
140 -0.6422 2.00000
141 -0.6092 2.00000
142 -0.5436 2.00000
143 -0.5040 2.00000
144 -0.4882 2.00000
145 -0.4477 2.00000
146 -0.4361 2.00000
147 -0.3991 2.00000
148 -0.3486 2.00000
149 -0.3178 2.00000
150 -0.2996 2.00000
151 -0.2772 2.00000
152 -0.2402 2.00000
153 -0.2272 2.00000
154 -0.1547 2.00000
155 -0.1023 2.00000
156 0.0018 2.00000
157 0.0067 2.00000
158 0.0206 2.00000
159 0.1060 2.00000
160 0.1729 2.00000
161 0.2137 2.00000
162 0.2182 2.00000
163 0.2505 2.00000
164 0.2927 2.00000
165 0.3594 2.00000
166 0.3898 2.00000
167 0.4929 2.00000
168 0.5166 2.00000
169 0.5493 2.00000
170 0.5902 2.00000
171 0.6231 2.00000
172 0.6687 2.00000
173 0.7833 2.00000
174 0.8405 2.00000
175 0.9194 2.00000
176 0.9388 2.00000
177 1.0480 2.00000
178 1.1745 2.00000
179 1.2269 2.00000
180 1.3114 2.00000
181 1.4791 2.00000
182 1.5514 2.00000
183 1.6571 2.00000
184 1.8667 2.00000
185 1.8943 2.00000
186 2.3175 2.00000
187 2.7276 2.00000
188 2.8798 2.00000
189 3.5881 2.00000
190 4.5277 0.95452
191 5.1333 -0.00014
192 5.9213 -0.00000
193 6.1872 -0.00000
194 6.6378 -0.00000
195 7.0706 -0.00000
196 7.0895 -0.00000
197 7.1379 -0.00000
198 7.4143 -0.00000
199 7.5050 -0.00000
200 7.5806 -0.00000
201 7.9203 -0.00000
202 7.9863 -0.00000
203 8.0942 -0.00000
204 8.1562 -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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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 -4145.05472 -4098.15216 -3704.25634 316.09734 -372.00897 213.88660
Hartree 2651.48209 2579.74430 2831.20055 -11.93868 -245.56684 54.46002
E(xc) -1641.92617 -1641.51952 -1641.78201 0.21548 -0.48989 0.59717
Local -3773.84725 -3699.47223 -4344.60520 -280.03295 606.89292 -245.00330
n-local -104.17203 -100.85744 -99.17635 13.71674 -2.43225 -1.68654
augment 90.43515 88.95477 86.22227 -2.79733 -0.60216 -0.96829
Kinetic 6450.76829 6397.81271 6396.71957 -44.06376 11.45232 -30.40569
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.0630225 3.8880856 1.7001480 -8.8031466 -2.7548716 -9.1200370
in kB 7.7346260 5.9397104 2.5972646 -13.4483002 -4.2085338 -13.9324040
external PRESSURE = 5.4238670 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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0.592E+02 -.578E+02 -.378E+02 -.594E+02 0.569E+02 0.378E+02 0.168E+00 0.980E+00 -.131E-01 0.226E-02 -.113E-02 0.507E-02
0.435E+01 0.239E+02 -.153E+01 -.178E+01 -.245E+02 0.552E+00 -.258E+01 0.693E+00 0.103E+01 0.471E-03 0.275E-02 -.412E-03
0.367E+02 -.440E+02 0.753E+02 -.341E+02 0.446E+02 -.796E+02 -.268E+01 -.652E+00 0.424E+01 -.193E-02 -.112E-02 -.177E-02
-.298E+02 -.350E+02 -.961E+00 0.307E+02 0.337E+02 -.125E+01 -.862E+00 0.136E+01 0.224E+01 -.872E-03 0.386E-04 -.803E-03
-.165E+02 0.523E+02 0.213E+02 0.150E+02 -.499E+02 -.212E+02 0.153E+01 -.241E+01 -.186E+00 0.244E-02 -.104E-02 0.738E-03
-.237E+02 -.345E+02 0.437E+01 0.257E+02 0.365E+02 -.458E+01 -.203E+01 -.215E+01 0.158E+00 0.623E-03 -.193E-02 -.111E-02
0.446E+02 -.350E+02 0.700E+01 -.509E+02 0.381E+02 -.756E+01 0.632E+01 -.314E+01 0.549E+00 0.259E-03 0.381E-03 0.103E-03
-.281E+02 -.380E+02 0.314E+00 0.308E+02 0.441E+02 -.855E+00 -.276E+01 -.616E+01 0.555E+00 0.116E-03 0.683E-03 -.630E-04
0.152E+02 0.590E+02 0.365E+02 -.149E+02 -.645E+02 -.407E+02 -.309E+00 0.558E+01 0.424E+01 -.377E-04 0.343E-03 -.134E-03
-.615E+02 0.240E+02 0.264E+02 0.671E+02 -.259E+02 -.300E+02 -.559E+01 0.193E+01 0.362E+01 0.350E-03 0.668E-03 -.938E-04
0.739E+01 0.102E+02 -.531E+02 -.938E+01 -.116E+02 0.600E+02 0.195E+01 0.134E+01 -.679E+01 -.523E-03 -.520E-03 -.513E-04
-.136E+02 -.595E+02 0.348E+02 0.137E+02 0.644E+02 -.397E+02 -.783E-01 -.489E+01 0.486E+01 -.190E-03 -.660E-03 0.972E-05
0.430E+02 -.312E+02 0.112E+02 -.477E+02 0.365E+02 -.108E+02 0.477E+01 -.522E+01 -.413E+00 0.350E-03 -.437E-03 0.873E-04
-.855E+01 0.204E+02 0.401E+02 0.931E+01 -.221E+02 -.451E+02 -.775E+00 0.168E+01 0.498E+01 -.149E-03 0.450E-03 -.761E-05
0.440E+01 -.395E+02 -.215E+02 -.362E+01 0.427E+02 0.253E+02 -.732E+00 -.327E+01 -.390E+01 0.341E-03 -.294E-04 0.155E-03
0.226E+02 -.165E+02 0.197E+02 -.257E+02 0.196E+02 -.231E+02 0.301E+01 -.315E+01 0.349E+01 0.305E-03 -.308E-04 0.215E-03
0.316E+02 -.103E+02 0.191E+02 -.359E+02 0.129E+02 -.212E+02 0.430E+01 -.266E+01 0.204E+01 0.181E-03 0.155E-03 0.422E-04
0.926E+01 -.313E+02 0.753E+01 -.784E+01 0.370E+02 -.716E+01 -.137E+01 -.563E+01 -.443E+00 -.372E-03 0.289E-03 -.213E-03
-.143E+02 -.810E+01 -.368E+02 0.163E+02 0.886E+01 0.417E+02 -.200E+01 -.763E+00 -.497E+01 0.216E-04 0.404E-03 0.195E-03
-.363E+02 0.199E+02 -.136E+02 0.407E+02 -.218E+02 0.159E+02 -.444E+01 0.198E+01 -.232E+01 0.623E-03 -.264E-03 -.374E-04
-.289E+02 -.195E+02 -.102E+02 0.334E+02 0.227E+02 0.115E+02 -.442E+01 -.310E+01 -.123E+01 -.155E-03 0.340E-05 -.865E-04
-.382E+02 0.171E+02 0.103E+02 0.430E+02 -.188E+02 -.108E+02 -.476E+01 0.171E+01 0.517E+00 0.280E-03 0.342E-03 0.131E-03
0.195E+02 -.130E+02 -.424E+02 -.215E+02 0.136E+02 0.478E+02 0.194E+01 -.633E+00 -.515E+01 0.833E-03 -.348E-03 0.148E-03
0.110E+02 0.325E+02 -.188E+02 -.127E+02 -.368E+02 0.217E+02 0.179E+01 0.437E+01 -.290E+01 0.211E-04 0.639E-03 -.413E-04
0.447E+02 -.939E+01 0.347E+02 -.489E+02 0.916E+01 -.377E+02 0.416E+01 0.197E+00 0.308E+01 0.525E-04 -.125E-03 -.116E-03
-.334E+00 -.463E+02 0.150E+02 -.182E+01 0.511E+02 -.167E+02 0.214E+01 -.484E+01 0.167E+01 -.493E-03 0.361E-03 -.142E-03
0.152E+02 0.383E+02 0.255E+02 -.171E+02 -.422E+02 -.287E+02 0.196E+01 0.387E+01 0.320E+01 0.319E-03 -.277E-03 0.680E-04
0.214E+02 -.582E+02 -.461E+02 -.231E+02 0.634E+02 0.501E+02 0.174E+01 -.526E+01 -.406E+01 -.373E-04 0.248E-03 -.167E-03
-----------------------------------------------------------------------------------------------
0.543E+02 -.129E+03 -.237E+02 0.327E-12 0.639E-13 -.121E-12 -.543E+02 0.129E+03 0.238E+02 -.139E-01 0.479E-02 -.194E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09409 6.60106 8.47467 0.063708 0.042234 0.002277
8.00098 5.53631 8.32088 -0.082307 -0.017125 -0.019630
3.66698 4.53310 -0.04079 0.029275 -0.043819 -0.075625
2.06256 8.24881 2.56017 0.020920 -0.031415 -0.023801
6.90217 8.36539 0.32808 -0.016665 -0.037678 -0.030086
6.25965 5.48732 6.81597 -0.038932 0.051543 0.021674
2.17298 1.28703 5.17409 -0.118827 -0.020644 -0.112542
5.35494 4.62287 2.60143 0.098216 0.070679 -0.035410
5.44408 1.04887 9.46272 -0.023402 0.025089 0.022883
0.15201 4.83306 5.46265 -0.081228 0.105042 -0.055152
4.41787 0.08382 6.92113 0.047578 -0.018977 -0.033890
2.23954 2.51356 9.89115 -0.005152 -0.094360 -0.066209
9.98048 1.19969 8.98701 -0.170536 0.054757 0.031645
8.63716 8.82329 4.21314 0.025712 -0.007110 -0.034001
5.94942 1.70642 2.17244 0.025779 0.040356 0.030015
9.94751 6.98949 0.61921 0.054250 0.068869 0.014332
8.78151 3.51639 7.46084 -0.032821 0.031840 -0.000652
6.14914 2.55518 7.06531 0.027596 0.114782 -0.012175
1.35798 2.13404 2.39985 -0.008328 -0.004709 0.020967
5.85110 8.16242 5.42762 0.023456 -0.068033 -0.012587
0.23939 9.55404 6.54917 0.083173 -0.147906 -0.082237
4.99762 9.00372 2.64714 -0.014073 -0.043242 -0.034770
0.23467 6.96244 7.70153 -0.071923 -0.026779 0.010370
8.36191 5.84740 3.14810 -0.032276 0.006912 -0.034795
9.20828 1.26311 1.85517 0.014696 -0.010449 0.053912
5.99414 7.38283 9.53813 0.004876 -0.005633 -0.058327
4.96541 4.60744 0.97358 -0.053097 0.004860 0.010300
2.04162 1.12660 3.54576 -0.009851 -0.053960 0.074862
2.27092 1.61441 1.09931 0.042568 -0.121347 0.033436
3.68353 3.06178 9.25067 -0.009275 0.123767 -0.004055
5.51336 4.01241 6.65584 0.035306 -0.100331 0.026023
6.12882 8.23180 1.77071 -0.033108 0.059585 0.087835
6.20476 6.57018 5.55916 -0.007001 0.041560 0.001735
4.22241 0.39118 8.52236 -0.012543 0.048016 0.041108
5.07646 1.57724 0.79176 -0.004228 -0.066217 -0.078960
8.33195 7.44991 3.40698 -0.004099 0.085079 0.048966
6.14169 2.31909 8.67343 -0.040809 -0.020244 -0.014164
5.40269 1.29102 6.36247 -0.006385 -0.017155 -0.008989
0.46545 6.54159 9.29695 -0.003270 -0.003889 -0.045354
1.40223 1.60594 8.81854 0.120936 0.036307 -0.028399
1.36931 4.41303 4.47257 0.049096 0.024121 -0.076201
8.75863 6.94264 7.57632 0.097683 0.026848 -0.016703
1.07475 7.83599 1.28441 0.042162 0.045650 0.055208
7.70976 2.55082 6.60233 -0.028667 -0.008074 0.002683
9.19986 2.63472 8.79093 0.068648 -0.118100 0.058187
6.85768 5.27922 2.83026 -0.052281 0.003689 -0.036323
4.84726 8.31253 4.13610 -0.076544 0.065226 -0.070688
5.03004 8.68160 6.80084 -0.036307 0.023951 0.030384
9.84724 8.59357 5.30811 0.031570 0.009990 0.023451
3.52491 8.85160 1.92988 0.021096 -0.061517 0.032954
5.61188 0.32452 2.97124 -0.023584 -0.095500 0.031728
0.77635 5.89341 6.55702 0.008533 0.084538 0.084845
10.02046 3.50859 6.36712 -0.088687 -0.047808 0.062418
9.01925 5.22044 4.54499 0.105679 -0.085337 0.054093
2.82978 2.78223 5.43436 0.070867 0.034948 0.019789
9.65678 0.66981 0.35854 0.037493 -0.017237 0.012536
3.68980 5.98042 9.17887 -0.001231 -0.038039 0.084766
8.61090 8.07770 0.42370 -0.005098 -0.050646 -0.041564
3.15515 0.03564 5.79782 0.120469 -0.056330 -0.090207
1.20231 8.38524 7.40650 -0.027415 0.023265 0.065125
5.36008 2.98943 3.11997 0.013455 -0.000349 -0.150814
7.63339 1.97900 1.73498 -0.029289 -0.013047 -0.034512
0.71351 0.92488 5.93300 0.000462 0.123266 -0.038570
3.70450 5.02865 4.80928 -0.043885 0.045335 0.085946
6.76269 9.95316 9.58741 -0.055438 0.027879 -0.017452
9.33109 0.03394 3.20114 -0.013878 0.031762 0.000179
1.87650 4.22221 0.33073 -0.005667 0.065472 -0.025184
9.25350 10.08888 7.86665 -0.014170 0.017096 0.050252
3.95800 5.52445 3.44789 -0.082417 -0.075991 -0.049869
7.21783 9.32687 5.24927 0.024758 0.069462 0.030143
9.48346 5.53083 1.69702 -0.019025 -0.004372 -0.002340
2.63493 4.03545 4.91311 -0.029045 -0.095424 -0.046646
2.77673 6.43126 9.08445 -0.048683 -0.031580 -0.013322
9.02638 9.02073 0.33107 0.010628 0.006243 0.012781
3.20026 9.37757 5.18179 0.019055 0.024279 0.041147
2.01526 8.08297 6.86060 0.015217 0.049208 0.020764
5.08975 2.79874 4.08297 -0.035421 0.000225 0.080017
7.63846 2.70987 1.00908 -0.005909 0.026988 -0.003564
0.00851 1.66238 5.99495 0.036806 0.035257 0.044386
6.91568 9.60739 8.55449 -0.012435 -0.016129 -0.009433
9.47374 0.75076 4.04207 0.044638 -0.074623 -0.034822
1.30265 4.84247 9.79701 -0.020488 0.029942 0.047382
8.38462 0.45462 7.45528 -0.016046 0.012336 -0.009269
4.21320 6.57864 3.51770 0.042766 0.062129 -0.068050
7.61789 9.47951 6.25671 -0.001088 -0.009288 -0.024248
0.23763 5.13523 2.16017 0.021713 0.015561 -0.007103
7.63549 0.40211 9.82663 0.032969 0.048489 0.041572
0.20804 9.81666 3.06728 -0.000186 0.009239 0.011912
1.49470 4.33483 1.34021 -0.036591 -0.080401 0.193841
8.90675 9.23083 8.44998 0.003793 0.030782 -0.045966
3.06862 5.47291 2.77899 -0.009573 -0.034942 0.073786
6.78998 0.11867 4.91603 -0.014053 -0.055502 0.023653
9.08230 4.73385 1.05231 -0.005726 0.009764 0.019925
3.42249 5.82026 5.40371 0.081363 -0.062961 -0.113536
-----------------------------------------------------------------------------------
total drift: 0.019946 -0.019721 0.034974
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.8192050128 eV
energy without entropy= -629.7636142774 energy(sigma->0) = -629.80067477
d Force = 0.2745762E-02[ 0.660E-03, 0.483E-02] d Energy = 0.2809432E-02-0.637E-04
d Force = 0.1213925E+01[ 0.122E+01, 0.120E+01] d Ewald = 0.1213932E+01-0.663E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.1746665E-02 (-0.1039001E+01)
number of electron 378.9999963 magnetization
augmentation part 18.6759757 magnetization
free energy = -0.629817460331E+03 energy without entropy= -0.629761874418E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 2) ---------------------------------------
eigenvalue-minimisations : 4448
total energy-change (2. order) :-0.1824367E-01 (-0.2125744E-01)
number of electron 378.9999963 magnetization
augmentation part 18.6776024 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8784
0.8784
free energy = -0.629835704000E+03 energy without entropy= -0.629780127225E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 3) ---------------------------------------
eigenvalue-minimisations : 4584
total energy-change (2. order) : 0.1433098E-02 (-0.4027725E-03)
number of electron 378.9999963 magnetization
augmentation part 18.6761689 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5322
0.9965 2.0679
free energy = -0.629834270902E+03 energy without entropy= -0.629778704056E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 4) ---------------------------------------
eigenvalue-minimisations : 4448
total energy-change (2. order) : 0.4929368E-03 (-0.4300426E-03)
number of electron 378.9999963 magnetization
augmentation part 18.6751772 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3045
2.1805 0.8854 0.8476
free energy = -0.629833777965E+03 energy without entropy= -0.629778219264E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 5) ---------------------------------------
eigenvalue-minimisations : 4432
total energy-change (2. order) :-0.2800571E-05 (-0.9217862E-04)
number of electron 378.9999963 magnetization
augmentation part 18.6754651 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2810
2.3613 0.8588 0.9520 0.9520
free energy = -0.629833780765E+03 energy without entropy= -0.629778221809E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 6) ---------------------------------------
eigenvalue-minimisations : 4432
total energy-change (2. order) : 0.1331699E-04 (-0.3481354E-04)
number of electron 378.9999963 magnetization
augmentation part 18.6755701 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2666
2.3508 1.0211 1.0211 0.9699 0.9699
free energy = -0.629833767448E+03 energy without entropy= -0.629778209556E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 7) ---------------------------------------
eigenvalue-minimisations : 2944
total energy-change (2. order) : 0.4978538E-05 (-0.2987423E-05)
number of electron 378.9999963 magnetization
augmentation part 18.6755701 magnetization
free energy = -0.629833762470E+03 energy without entropy= -0.629778203552E+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 -86.7199 2 -84.7628 3 -86.4793 4 -86.1255 5 -86.4902
6 -86.2642 7 -86.3587 8 -86.2653 9 -86.4733 10 -86.9699
11 -87.0694 12 -86.2499 13 -86.4724 14 -85.8683 15 -86.5671
16 -86.5662 17 -86.1635 18 -86.7526 19 -85.8040 20 -86.7646
21 -85.8611 22 -87.0823 23 -86.6596 24 -86.6174 25 -86.1598
26 -73.0792 27 -72.7497 28 -72.6116 29 -72.2959 30 -72.2691
31 -72.8804 32 -72.7668 33 -73.0418 34 -72.8671 35 -72.5651
36 -72.5434 37 -72.5322 38 -72.9964 39 -72.6906 40 -72.6728
41 -72.9154 42 -72.1479 43 -72.6930 44 -72.5485 45 -72.5077
46 -72.6590 47 -73.0941 48 -73.3265 49 -72.1525 50 -72.7599
51 -72.9081 52 -72.7954 53 -72.7036 54 -72.8549 55 -73.0321
56 -72.9029 57 -65.3289 58 -64.9011 59 -65.1014 60 -64.7895
61 -64.7637 62 -65.1861 63 -64.6166 64 -64.8067 65 -49.9492
66 -50.1796 67 -49.8701 68 -49.9712 69 -50.8384 70 -49.9432
71 -50.1688 72 -30.4259 73 -36.2101 74 -35.6881 75 -36.1042
76 -35.8261 77 -35.7180 78 -36.0234 79 -35.6012 80 -34.4634
81 -34.4433 82 -34.0913 83 -34.4183 84 -34.1114 85 -34.4185
86 -34.3059 87 -34.3486 88 -34.3956 89 -34.2442 90 -34.2664
91 -33.9080 92 -34.2090 93 -34.1473 94 -35.5073
E-fermi : 4.5245 XC(G=0): -9.0596 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2850 2.00000
2 -18.1661 2.00000
3 -18.0203 2.00000
4 -17.7245 2.00000
5 -17.6395 2.00000
6 -17.5947 2.00000
7 -17.4527 2.00000
8 -17.3961 2.00000
9 -17.3170 2.00000
10 -17.2569 2.00000
11 -17.1725 2.00000
12 -17.0515 2.00000
13 -17.0224 2.00000
14 -16.9399 2.00000
15 -16.8700 2.00000
16 -16.8204 2.00000
17 -16.7539 2.00000
18 -16.7450 2.00000
19 -16.6882 2.00000
20 -16.6258 2.00000
21 -16.5771 2.00000
22 -16.5567 2.00000
23 -16.5149 2.00000
24 -16.4140 2.00000
25 -16.3708 2.00000
26 -16.3195 2.00000
27 -16.2683 2.00000
28 -16.2414 2.00000
29 -16.2080 2.00000
30 -16.0975 2.00000
31 -15.8905 2.00000
32 -13.9036 2.00000
33 -13.5541 2.00000
34 -13.3997 2.00000
35 -13.2441 2.00000
36 -13.0087 2.00000
37 -12.9706 2.00000
38 -12.7070 2.00000
39 -12.6653 2.00000
40 -10.0008 2.00000
41 -9.9575 2.00000
42 -9.5977 2.00000
43 -9.4765 2.00000
44 -9.2446 2.00000
45 -9.1001 2.00000
46 -8.5237 2.00000
47 -7.5857 2.00000
48 -7.3063 2.00000
49 -7.0587 2.00000
50 -6.8455 2.00000
51 -6.7448 2.00000
52 -6.6559 2.00000
53 -6.6428 2.00000
54 -6.5086 2.00000
55 -6.3811 2.00000
56 -6.2773 2.00000
57 -6.0786 2.00000
58 -5.8204 2.00000
59 -5.7570 2.00000
60 -5.6068 2.00000
61 -5.5001 2.00000
62 -5.4414 2.00000
63 -5.2077 2.00000
64 -4.9954 2.00000
65 -4.9396 2.00000
66 -4.8710 2.00000
67 -4.8175 2.00000
68 -4.7408 2.00000
69 -4.6421 2.00000
70 -4.5113 2.00000
71 -4.5015 2.00000
72 -4.4320 2.00000
73 -4.3375 2.00000
74 -4.2605 2.00000
75 -4.1713 2.00000
76 -4.1289 2.00000
77 -4.0153 2.00000
78 -3.9258 2.00000
79 -3.8467 2.00000
80 -3.7824 2.00000
81 -3.7596 2.00000
82 -3.7065 2.00000
83 -3.6327 2.00000
84 -3.5911 2.00000
85 -3.5446 2.00000
86 -3.4959 2.00000
87 -3.4172 2.00000
88 -3.3720 2.00000
89 -3.3369 2.00000
90 -3.3101 2.00000
91 -3.1931 2.00000
92 -3.0900 2.00000
93 -3.0875 2.00000
94 -2.9633 2.00000
95 -2.9105 2.00000
96 -2.8602 2.00000
97 -2.7771 2.00000
98 -2.7224 2.00000
99 -2.6763 2.00000
100 -2.6438 2.00000
101 -2.6130 2.00000
102 -2.5331 2.00000
103 -2.4556 2.00000
104 -2.4264 2.00000
105 -2.3896 2.00000
106 -2.2881 2.00000
107 -2.2356 2.00000
108 -2.1821 2.00000
109 -2.1119 2.00000
110 -2.0863 2.00000
111 -2.0546 2.00000
112 -1.8956 2.00000
113 -1.8620 2.00000
114 -1.8077 2.00000
115 -1.7811 2.00000
116 -1.7080 2.00000
117 -1.6794 2.00000
118 -1.6278 2.00000
119 -1.5905 2.00000
120 -1.5172 2.00000
121 -1.4730 2.00000
122 -1.4152 2.00000
123 -1.3872 2.00000
124 -1.3085 2.00000
125 -1.2819 2.00000
126 -1.2555 2.00000
127 -1.2391 2.00000
128 -1.1709 2.00000
129 -1.0830 2.00000
130 -1.0434 2.00000
131 -1.0100 2.00000
132 -0.9866 2.00000
133 -0.9656 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 -4149.46464 -4097.92466 -3701.90837 315.78456 -372.33287 217.51381
Hartree 2647.63589 2579.83975 2832.81727 -12.05510 -246.24277 54.56955
E(xc) -1641.96661 -1641.57430 -1641.83142 0.22004 -0.50103 0.59664
Local -3765.73993 -3699.61642 -4348.67123 -279.72883 607.99170 -247.98838
n-local -104.13820 -100.74008 -99.02452 13.71317 -2.25482 -1.51224
augment 90.45170 88.97494 86.22415 -2.79338 -0.61324 -0.99600
Kinetic 6450.96072 6398.03338 6396.76696 -44.32195 11.36595 -31.07568
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.1165919 4.3702901 1.7505056 -9.1814828 -2.5870847 -8.8922950
in kB 7.8164623 6.6763597 2.6741943 -14.0262728 -3.9522108 -13.5844894
external PRESSURE = 5.7223388 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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0.446E+02 -.607E+02 0.262E+02 -.408E+02 0.588E+02 -.249E+02 -.382E+01 0.188E+01 -.121E+01 0.624E-03 0.119E-02 0.177E-02
-.146E+02 0.429E+02 -.838E+01 0.112E+02 -.515E+02 0.958E+01 0.344E+01 0.859E+01 -.124E+01 -.221E-02 -.484E-02 0.508E-03
0.488E+02 0.602E+02 0.119E+01 -.533E+02 -.568E+02 0.470E+01 0.457E+01 -.346E+01 -.596E+01 0.320E-03 -.230E-02 -.454E-02
-.118E+03 -.925E+01 -.732E+02 0.120E+03 0.191E+02 0.910E+02 -.156E+01 -.976E+01 -.178E+02 -.473E-02 -.368E-03 0.138E-02
-.161E+02 -.855E+01 -.491E+02 0.144E+02 0.959E+01 0.436E+02 0.164E+01 -.106E+01 0.545E+01 0.798E-03 0.334E-02 -.720E-02
-.727E+02 -.698E+02 -.577E+02 0.727E+02 0.646E+02 0.667E+02 -.760E-01 0.520E+01 -.900E+01 -.416E-03 -.185E-02 0.579E-02
0.250E+02 -.289E+01 0.162E+02 -.207E+02 -.365E+00 -.144E+02 -.430E+01 0.326E+01 -.185E+01 0.257E-03 0.538E-02 -.304E-02
-.243E+02 -.482E+02 -.616E+02 0.429E+02 0.360E+02 0.701E+02 -.187E+02 0.122E+02 -.856E+01 0.932E-03 0.118E-02 -.775E-02
-.494E+01 0.269E+02 -.470E+01 0.168E+01 -.273E+02 0.764E+01 0.326E+01 0.341E+00 -.295E+01 0.608E-03 -.955E-03 0.153E-02
0.106E+02 -.244E+02 0.225E+02 -.158E+02 0.219E+02 -.254E+02 0.522E+01 0.240E+01 0.290E+01 0.321E-03 -.207E-02 -.140E-03
0.592E+02 -.576E+02 -.376E+02 -.594E+02 0.567E+02 0.376E+02 0.138E+00 0.929E+00 0.124E+00 0.151E-02 0.367E-02 0.967E-02
0.420E+01 0.240E+02 -.981E+00 -.160E+01 -.246E+02 -.257E-01 -.257E+01 0.641E+00 0.954E+00 -.248E-02 0.249E-02 0.497E-03
0.361E+02 -.440E+02 0.750E+02 -.335E+02 0.446E+02 -.792E+02 -.263E+01 -.570E+00 0.430E+01 -.217E-02 -.241E-02 -.490E-02
-.298E+02 -.350E+02 -.895E+00 0.307E+02 0.337E+02 -.134E+01 -.883E+00 0.133E+01 0.229E+01 0.188E-02 -.302E-02 -.310E-02
-.160E+02 0.517E+02 0.216E+02 0.144E+02 -.493E+02 -.214E+02 0.156E+01 -.237E+01 -.178E+00 0.232E-03 -.166E-02 0.282E-02
-.240E+02 -.344E+02 0.489E+01 0.260E+02 0.365E+02 -.502E+01 -.200E+01 -.210E+01 0.134E+00 -.606E-03 0.629E-03 -.410E-02
0.446E+02 -.350E+02 0.725E+01 -.509E+02 0.381E+02 -.783E+01 0.632E+01 -.314E+01 0.568E+00 0.190E-03 0.211E-03 0.592E-03
-.282E+02 -.380E+02 0.705E-01 0.309E+02 0.441E+02 -.583E+00 -.276E+01 -.614E+01 0.523E+00 -.109E-03 -.361E-04 0.522E-03
0.152E+02 0.590E+02 0.364E+02 -.149E+02 -.646E+02 -.406E+02 -.326E+00 0.560E+01 0.424E+01 -.763E-04 -.176E-03 -.622E-03
-.615E+02 0.237E+02 0.262E+02 0.671E+02 -.256E+02 -.297E+02 -.560E+01 0.188E+01 0.360E+01 -.236E-03 -.191E-03 -.470E-03
0.683E+01 0.993E+01 -.533E+02 -.873E+01 -.112E+02 0.600E+02 0.189E+01 0.129E+01 -.676E+01 0.321E-03 0.289E-03 -.228E-03
-.136E+02 -.596E+02 0.347E+02 0.136E+02 0.645E+02 -.396E+02 -.597E-01 -.492E+01 0.485E+01 0.658E-04 0.493E-03 0.621E-03
0.432E+02 -.313E+02 0.109E+02 -.481E+02 0.367E+02 -.104E+02 0.481E+01 -.524E+01 -.448E+00 -.333E-03 0.248E-03 -.608E-03
-.860E+01 0.205E+02 0.401E+02 0.936E+01 -.222E+02 -.451E+02 -.779E+00 0.169E+01 0.498E+01 0.337E-03 -.338E-03 0.590E-04
0.427E+01 -.393E+02 -.216E+02 -.345E+01 0.425E+02 0.255E+02 -.772E+00 -.326E+01 -.392E+01 -.210E-03 -.129E-03 -.261E-03
0.228E+02 -.164E+02 0.189E+02 -.258E+02 0.196E+02 -.223E+02 0.305E+01 -.318E+01 0.342E+01 -.585E-03 0.112E-02 0.689E-03
0.316E+02 -.101E+02 0.194E+02 -.359E+02 0.128E+02 -.215E+02 0.431E+01 -.264E+01 0.207E+01 0.262E-03 0.118E-03 0.377E-04
0.936E+01 -.312E+02 0.749E+01 -.802E+01 0.368E+02 -.714E+01 -.133E+01 -.559E+01 -.447E+00 0.145E-03 0.163E-03 -.788E-03
-.143E+02 -.802E+01 -.369E+02 0.162E+02 0.876E+01 0.418E+02 -.198E+01 -.740E+00 -.498E+01 0.375E-03 -.348E-03 -.361E-03
-.362E+02 0.194E+02 -.136E+02 0.407E+02 -.213E+02 0.159E+02 -.445E+01 0.194E+01 -.231E+01 -.331E-03 0.601E-04 0.473E-03
-.289E+02 -.193E+02 -.102E+02 0.333E+02 0.224E+02 0.114E+02 -.441E+01 -.307E+01 -.123E+01 0.277E-03 -.572E-04 0.315E-03
-.382E+02 0.173E+02 0.104E+02 0.429E+02 -.190E+02 -.110E+02 -.475E+01 0.172E+01 0.542E+00 -.635E-03 -.261E-03 0.191E-03
0.190E+02 -.128E+02 -.422E+02 -.208E+02 0.132E+02 0.473E+02 0.182E+01 -.559E+00 -.509E+01 0.600E-04 0.655E-03 0.115E-02
0.110E+02 0.327E+02 -.188E+02 -.128E+02 -.371E+02 0.217E+02 0.181E+01 0.439E+01 -.290E+01 -.346E-03 -.106E-03 0.173E-03
0.446E+02 -.913E+01 0.345E+02 -.488E+02 0.886E+01 -.375E+02 0.419E+01 0.247E+00 0.308E+01 0.224E-04 -.304E-04 -.714E-04
-.409E+00 -.464E+02 0.149E+02 -.176E+01 0.512E+02 -.166E+02 0.214E+01 -.486E+01 0.167E+01 0.484E-03 -.964E-04 -.574E-03
0.150E+02 0.383E+02 0.253E+02 -.170E+02 -.422E+02 -.284E+02 0.194E+01 0.390E+01 0.317E+01 -.402E-03 0.296E-03 0.705E-03
0.215E+02 -.585E+02 -.460E+02 -.232E+02 0.639E+02 0.501E+02 0.176E+01 -.533E+01 -.408E+01 0.313E-03 0.111E-03 -.890E-03
-----------------------------------------------------------------------------------------------
0.529E+02 -.129E+03 -.248E+02 0.238E-12 0.995E-13 -.142E-12 -.530E+02 0.129E+03 0.248E+02 -.184E-02 -.301E-04 -.816E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09348 6.60094 8.47515 0.003711 0.017349 -0.016932
7.99911 5.54036 8.31837 -0.048610 0.036254 -0.014420
3.66814 4.53456 -0.04164 -0.015696 -0.068477 -0.070327
2.06275 8.24454 2.55475 0.037111 -0.023982 0.007067
6.89968 8.36432 0.32658 0.012563 -0.007049 0.053958
6.25866 5.48779 6.81658 -0.071838 0.029532 0.011012
2.17282 1.28854 5.17031 0.019072 -0.014082 0.014405
5.36015 4.62358 2.59339 -0.015636 0.086841 -0.019252
5.44380 1.04876 9.46269 -0.058874 -0.017514 -0.021607
0.15213 4.83453 5.46254 0.054668 0.020355 -0.025623
4.41962 0.08452 6.91918 0.034981 -0.000250 0.029515
2.23527 2.51599 9.89154 0.049370 -0.043666 0.017731
9.97454 1.20407 8.99025 -0.040521 0.061554 0.016368
8.64089 8.82184 4.21225 0.009766 0.002260 0.030048
5.94383 1.70368 2.17400 0.085229 -0.003463 -0.012237
9.94923 6.98667 0.61461 -0.012769 0.022189 0.031496
8.77895 3.52184 7.46485 -0.002309 -0.022807 0.031720
6.14723 2.55942 7.06708 -0.012402 -0.016639 0.021234
1.35316 2.13400 2.40390 0.000104 0.008920 -0.067277
5.84958 8.15866 5.42528 -0.001571 0.055061 -0.035150
0.24245 9.55926 6.55154 0.059096 -0.113529 -0.020155
4.99581 9.00178 2.64735 -0.021621 -0.010105 -0.029007
0.23332 6.96393 7.69674 -0.013966 -0.007680 0.069946
8.36460 5.84538 3.14654 0.013258 0.009580 -0.045714
9.20715 1.26191 1.85851 -0.009888 0.020702 0.038657
5.98722 7.38279 9.54199 0.026815 0.010874 -0.030460
4.97094 4.60678 0.96606 -0.021934 0.016816 0.011259
2.03964 1.12645 3.54625 -0.000707 -0.074805 0.015862
2.26920 1.61691 1.10232 0.007180 -0.090671 0.008230
3.68032 3.06419 9.25134 -0.020819 0.093705 -0.019004
5.50950 4.01229 6.65970 0.013977 0.016970 0.001564
6.13255 8.23690 1.77560 0.031858 0.010467 -0.007876
6.20041 6.56912 5.55946 0.014324 -0.021453 -0.019241
4.22074 0.39136 8.52310 0.012480 0.034640 -0.033982
5.07477 1.57329 0.79072 -0.011190 -0.045676 -0.009742
8.33639 7.44728 3.40915 0.006247 0.055211 0.035859
6.13850 2.31869 8.67407 -0.022828 0.016912 -0.003465
5.40721 1.29097 6.36320 -0.027162 -0.018128 -0.008227
0.46208 6.53531 9.29168 -0.002797 0.012138 -0.044123
1.39917 1.61162 8.81752 0.036468 -0.001650 -0.012674
1.37185 4.41199 4.47197 -0.045251 0.025083 -0.031257
8.76019 6.94637 7.56916 -0.006998 -0.009716 0.005953
1.07728 7.83223 1.27915 0.006030 0.035966 0.013678
7.70627 2.55689 6.60771 0.058927 0.001742 -0.027195
9.19827 2.63784 8.79541 0.001510 -0.015494 0.020172
6.86119 5.27866 2.82500 -0.048908 0.010373 -0.018024
4.84207 8.31278 4.13518 -0.051641 0.011029 0.008096
5.03136 8.68168 6.79998 -0.032528 0.019907 0.019443
9.84980 8.59919 5.31209 0.009074 -0.008350 -0.032191
3.52661 8.84445 1.92606 -0.008557 -0.049896 0.017542
5.60537 0.32319 2.97550 -0.025552 -0.031727 0.014348
0.77718 5.89781 6.55441 0.019028 0.033948 0.014403
10.02009 3.51267 6.37458 -0.070220 0.000148 0.011303
9.02379 5.21547 4.54158 0.017881 -0.054324 0.024038
2.83477 2.78383 5.43421 0.055320 -0.068852 -0.007232
9.65366 0.67292 0.36013 0.048518 -0.043205 0.037443
3.68711 5.97994 9.17685 0.023201 -0.006644 0.061080
8.60949 8.07348 0.42013 0.021239 -0.016885 -0.037544
3.15588 0.03548 5.79624 0.103193 0.004067 -0.078607
1.20116 8.38724 7.41130 -0.003011 0.065365 0.031940
5.35673 2.99114 3.11318 -0.015433 -0.007613 -0.020735
7.63114 1.97468 1.73910 -0.071558 -0.033086 -0.001257
0.71779 0.93093 5.93386 -0.037374 0.007838 0.005099
3.70490 5.03135 4.80208 -0.002601 -0.096962 -0.025432
6.76167 9.95367 9.58810 0.003101 0.004554 -0.014147
9.33316 0.03203 3.20114 0.006876 -0.012357 -0.005342
1.87976 4.22588 0.34256 -0.052888 0.045850 0.104330
9.25230 10.09590 7.86883 0.032571 -0.007479 -0.053004
3.95478 5.52098 3.43540 -0.011712 0.004594 0.040766
7.21878 9.32303 5.24618 0.012251 0.012009 0.050076
9.48621 5.52637 1.69673 0.017934 0.027028 -0.030815
2.63777 4.03267 4.90798 0.001659 0.032478 -0.008616
2.77431 6.43081 9.07976 -0.047598 -0.039590 -0.011012
9.02636 9.01730 0.33222 -0.012177 -0.018641 0.010459
3.20350 9.37732 5.18194 0.018765 0.002614 0.013294
2.01789 8.09119 6.86661 -0.000899 0.042569 0.040736
5.09236 2.80605 4.08113 -0.013729 0.016699 0.001829
7.63350 2.70819 1.01698 0.008535 0.047223 -0.028372
0.01342 1.66585 6.00025 -0.012635 0.102899 0.048669
6.91555 9.60516 8.55631 -0.013187 -0.007126 -0.021280
9.48346 0.74246 4.04483 0.041625 -0.043991 -0.023465
1.29593 4.85283 9.82360 -0.012150 0.023688 0.051985
8.38363 0.45698 7.45300 -0.032450 0.031640 -0.016948
4.20394 6.57939 3.50524 0.015250 -0.015263 -0.099330
7.61596 9.47132 6.25556 0.004598 -0.000504 -0.025473
0.24474 5.13902 2.16004 -0.008121 0.020577 -0.012533
7.63788 0.40000 9.82773 -0.012647 0.026859 0.034349
0.20843 9.81181 3.06158 0.002422 0.005632 0.007997
1.51157 4.32546 1.36471 0.019407 -0.097738 0.037289
8.90539 9.23762 8.44848 -0.005508 -0.016291 -0.014995
3.06430 5.45930 2.77068 -0.009062 -0.025438 0.050884
6.79201 0.11476 4.91483 -0.026802 -0.024481 0.018528
9.08915 4.72251 1.05698 0.005697 0.035422 0.024841
3.42358 5.82311 5.39137 0.041450 0.017149 -0.055199
-----------------------------------------------------------------------------------
total drift: -0.012503 -0.017539 0.033576
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.8337624698 eV
energy without entropy= -629.7782035515 energy(sigma->0) = -629.81524283
d Force = 0.1437951E-01[ 0.736E-02, 0.214E-01] d Energy = 0.1455746E-01-0.178E-03
d Force = 0.1834285E+01[ 0.187E+01, 0.180E+01] d Ewald = 0.1834422E+01-0.137E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.014557 1 .order -0.014380 -0.021399 -0.007360
(g-gl).g = 0.369E-01 g.g = 0.376E-01 gl.gl = 0.379E-01
g(Force) = 0.376E-01 g(Stress)= 0.000E+00 ortho = 0.220E-02
gamma = 0.97336
trial = 0.53792
opt step = 0.79154 (harmonic = 0.81992) maximal distance =0.03912004
next E = -629.835516 (d E = -0.01631)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.1677981E-02 (-0.2311778E+00)
number of electron 378.9999979 magnetization
augmentation part 18.6765578 magnetization
free energy = -0.629832089468E+03 energy without entropy= -0.629776533621E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 2) ---------------------------------------
eigenvalue-minimisations : 4448
total energy-change (2. order) :-0.4070971E-02 (-0.4746538E-02)
number of electron 378.9999979 magnetization
augmentation part 18.6768507 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8809
0.8809
free energy = -0.629836160439E+03 energy without entropy= -0.629780609508E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 3) ---------------------------------------
eigenvalue-minimisations : 4568
total energy-change (2. order) : 0.3183164E-03 (-0.8979534E-04)
number of electron 378.9999979 magnetization
augmentation part 18.6764403 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5313
0.9976 2.0651
free energy = -0.629835842122E+03 energy without entropy= -0.629780296498E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 4) ---------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) : 0.1092679E-03 (-0.9460663E-04)
number of electron 378.9999979 magnetization
augmentation part 18.6762004 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3055
2.1846 0.8897 0.8420
free energy = -0.629835732855E+03 energy without entropy= -0.629780191608E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 5) ---------------------------------------
eigenvalue-minimisations : 4440
total energy-change (2. order) :-0.1322725E-05 (-0.2054155E-04)
number of electron 378.9999979 magnetization
augmentation part 18.6762722 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2786
2.3630 0.8595 0.9460 0.9460
free energy = -0.629835734177E+03 energy without entropy= -0.629780192814E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 6) ---------------------------------------
eigenvalue-minimisations : 4112
total energy-change (2. order) : 0.2999128E-05 (-0.7567466E-05)
number of electron 378.9999979 magnetization
augmentation part 18.6762722 magnetization
free energy = -0.629835731178E+03 energy without entropy= -0.629780190323E+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 -86.7224 2 -84.7686 3 -86.4714 4 -86.1254 5 -86.4954
6 -86.2700 7 -86.3576 8 -86.2677 9 -86.4648 10 -86.9745
11 -87.0670 12 -86.2471 13 -86.4680 14 -85.8713 15 -86.5668
16 -86.5708 17 -86.1669 18 -86.7470 19 -85.8051 20 -86.7655
21 -85.8650 22 -87.0753 23 -86.6534 24 -86.6240 25 -86.1593
26 -73.0890 27 -72.7509 28 -72.6210 29 -72.2875 30 -72.2616
31 -72.8875 32 -72.7661 33 -73.0508 34 -72.8563 35 -72.5650
36 -72.5504 37 -72.5295 38 -72.9905 39 -72.6900 40 -72.6677
41 -72.9113 42 -72.1512 43 -72.6999 44 -72.5504 45 -72.5087
46 -72.6725 47 -73.0927 48 -73.3230 49 -72.1537 50 -72.7608
51 -72.9056 52 -72.7965 53 -72.7031 54 -72.8638 55 -73.0304
56 -72.9057 57 -65.3266 58 -64.9035 59 -65.0974 60 -64.7871
61 -64.7668 62 -65.1825 63 -64.6187 64 -64.7975 65 -49.9483
66 -50.1812 67 -49.8685 68 -49.9678 69 -50.8377 70 -49.9412
71 -50.1698 72 -30.4188 73 -36.2076 74 -35.6867 75 -36.1027
76 -35.8211 77 -35.7122 78 -36.0256 79 -35.6112 80 -34.4630
81 -34.4497 82 -34.0844 83 -34.4167 84 -34.1003 85 -34.4149
86 -34.2994 87 -34.3432 88 -34.4004 89 -34.2218 90 -34.2718
91 -33.9119 92 -34.2098 93 -34.1450 94 -35.5133
E-fermi : 4.5255 XC(G=0): -9.0594 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2832 2.00000
2 -18.1635 2.00000
3 -18.0207 2.00000
4 -17.7237 2.00000
5 -17.6417 2.00000
6 -17.5938 2.00000
7 -17.4544 2.00000
8 -17.4036 2.00000
9 -17.3238 2.00000
10 -17.2594 2.00000
11 -17.1762 2.00000
12 -17.0533 2.00000
13 -17.0227 2.00000
14 -16.9426 2.00000
15 -16.8690 2.00000
16 -16.8227 2.00000
17 -16.7579 2.00000
18 -16.7486 2.00000
19 -16.6884 2.00000
20 -16.6289 2.00000
21 -16.5800 2.00000
22 -16.5553 2.00000
23 -16.5170 2.00000
24 -16.4167 2.00000
25 -16.3752 2.00000
26 -16.3209 2.00000
27 -16.2707 2.00000
28 -16.2435 2.00000
29 -16.2113 2.00000
30 -16.0929 2.00000
31 -15.8933 2.00000
32 -13.8930 2.00000
33 -13.5515 2.00000
34 -13.3974 2.00000
35 -13.2434 2.00000
36 -13.0064 2.00000
37 -12.9667 2.00000
38 -12.7076 2.00000
39 -12.6687 2.00000
40 -10.0025 2.00000
41 -9.9596 2.00000
42 -9.5921 2.00000
43 -9.4757 2.00000
44 -9.2435 2.00000
45 -9.0907 2.00000
46 -8.5154 2.00000
47 -7.5879 2.00000
48 -7.3104 2.00000
49 -7.0592 2.00000
50 -6.8473 2.00000
51 -6.7459 2.00000
52 -6.6588 2.00000
53 -6.6430 2.00000
54 -6.5083 2.00000
55 -6.3829 2.00000
56 -6.2790 2.00000
57 -6.0809 2.00000
58 -5.8180 2.00000
59 -5.7596 2.00000
60 -5.6068 2.00000
61 -5.5017 2.00000
62 -5.4418 2.00000
63 -5.2092 2.00000
64 -4.9983 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 -4151.54422 -4097.81702 -3700.82458 315.65673 -372.46178 219.23521
Hartree 2645.80157 2579.88580 2833.57712 -12.09278 -246.54979 54.62775
E(xc) -1641.98324 -1641.59798 -1641.85250 0.22219 -0.50611 0.59627
Local -3761.89009 -3699.68270 -4350.57081 -279.62282 608.47499 -249.41394
n-local -104.11378 -100.70485 -98.95597 13.70748 -2.16928 -1.42053
augment 90.45930 88.98413 86.22433 -2.79152 -0.61857 -1.00915
Kinetic 6451.03833 6398.12442 6396.78062 -44.44211 11.32301 -31.39195
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.1455328 4.5694582 1.7558677 -9.3628265 -2.5075218 -8.7763494
in kB 7.8606744 6.9806227 2.6823858 -14.3033061 -3.8306650 -13.4073629
external PRESSURE = 5.8412276 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
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.336E+02 0.580E+02 0.389E+02 -.479E+02 -.619E+02 -.325E+02 0.142E+02 0.385E+01 -.634E+01 0.527E-02 -.522E-02 -.499E-02
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0.447E+02 -.608E+02 0.265E+02 -.409E+02 0.589E+02 -.253E+02 -.380E+01 0.189E+01 -.122E+01 -.759E-03 0.243E-03 0.116E-02
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0.489E+02 0.601E+02 0.107E+01 -.534E+02 -.566E+02 0.482E+01 0.461E+01 -.347E+01 -.596E+01 0.471E-03 -.183E-02 -.388E-02
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0.107E+02 -.243E+02 0.225E+02 -.159E+02 0.219E+02 -.254E+02 0.524E+01 0.236E+01 0.289E+01 0.702E-03 -.160E-02 -.236E-03
0.592E+02 -.574E+02 -.375E+02 -.594E+02 0.566E+02 0.375E+02 0.124E+00 0.906E+00 0.188E+00 0.258E-02 0.399E-02 0.975E-02
0.413E+01 0.240E+02 -.720E+00 -.151E+01 -.246E+02 -.298E+00 -.257E+01 0.619E+00 0.916E+00 -.213E-02 0.334E-02 0.118E-02
0.358E+02 -.440E+02 0.748E+02 -.332E+02 0.446E+02 -.790E+02 -.261E+01 -.529E+00 0.433E+01 -.308E-02 -.296E-02 -.498E-02
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0.446E+02 -.350E+02 0.737E+01 -.509E+02 0.381E+02 -.796E+01 0.632E+01 -.314E+01 0.577E+00 0.121E-03 0.683E-04 0.441E-03
-.282E+02 -.380E+02 -.435E-01 0.310E+02 0.441E+02 -.455E+00 -.276E+01 -.614E+01 0.508E+00 -.723E-04 0.325E-04 0.247E-03
0.152E+02 0.590E+02 0.363E+02 -.149E+02 -.646E+02 -.406E+02 -.335E+00 0.561E+01 0.424E+01 0.158E-04 -.125E-03 -.465E-03
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0.656E+01 0.979E+01 -.533E+02 -.843E+01 -.110E+02 0.600E+02 0.187E+01 0.127E+01 -.675E+01 -.132E-04 0.252E-03 -.279E-03
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0.433E+02 -.314E+02 0.107E+02 -.482E+02 0.368E+02 -.102E+02 0.483E+01 -.525E+01 -.465E+00 0.523E-04 0.383E-03 -.296E-03
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0.420E+01 -.392E+02 -.217E+02 -.337E+01 0.424E+02 0.256E+02 -.791E+00 -.325E+01 -.393E+01 -.561E-04 -.124E-03 -.268E-03
0.228E+02 -.164E+02 0.186E+02 -.259E+02 0.196E+02 -.219E+02 0.308E+01 -.320E+01 0.339E+01 -.471E-03 0.127E-02 0.634E-03
0.316E+02 -.101E+02 0.196E+02 -.360E+02 0.127E+02 -.217E+02 0.431E+01 -.263E+01 0.209E+01 0.255E-03 0.279E-03 0.221E-03
0.941E+01 -.312E+02 0.747E+01 -.810E+01 0.367E+02 -.713E+01 -.131E+01 -.558E+01 -.449E+00 -.136E-03 0.224E-03 -.860E-03
-.142E+02 -.799E+01 -.370E+02 0.162E+02 0.872E+01 0.419E+02 -.197E+01 -.729E+00 -.498E+01 0.262E-03 -.289E-03 -.161E-03
-.362E+02 0.192E+02 -.137E+02 0.406E+02 -.211E+02 0.160E+02 -.446E+01 0.191E+01 -.230E+01 0.377E-04 -.125E-03 0.328E-03
-.288E+02 -.192E+02 -.102E+02 0.332E+02 0.223E+02 0.114E+02 -.441E+01 -.305E+01 -.122E+01 0.216E-03 0.798E-04 0.225E-03
-.382E+02 0.174E+02 0.105E+02 0.429E+02 -.191E+02 -.111E+02 -.474E+01 0.172E+01 0.554E+00 -.575E-03 -.104E-03 0.177E-03
0.188E+02 -.126E+02 -.421E+02 -.205E+02 0.131E+02 0.471E+02 0.177E+01 -.525E+00 -.507E+01 0.336E-03 0.635E-03 0.119E-02
0.110E+02 0.328E+02 -.188E+02 -.129E+02 -.372E+02 0.217E+02 0.181E+01 0.440E+01 -.290E+01 -.241E-03 0.123E-03 0.203E-03
0.446E+02 -.901E+01 0.343E+02 -.488E+02 0.872E+01 -.374E+02 0.420E+01 0.271E+00 0.307E+01 -.774E-04 -.217E-03 -.268E-03
-.444E+00 -.464E+02 0.149E+02 -.174E+01 0.513E+02 -.165E+02 0.215E+01 -.487E+01 0.167E+01 0.238E-03 -.259E-04 -.471E-03
0.150E+02 0.383E+02 0.252E+02 -.169E+02 -.422E+02 -.283E+02 0.192E+01 0.391E+01 0.315E+01 -.115E-03 0.597E-04 0.550E-03
0.215E+02 -.587E+02 -.460E+02 -.233E+02 0.641E+02 0.501E+02 0.177E+01 -.536E+01 -.409E+01 0.154E-03 0.143E-03 -.736E-03
-----------------------------------------------------------------------------------------------
0.523E+02 -.130E+03 -.253E+02 -.384E-12 -.284E-13 0.142E-13 -.523E+02 0.130E+03 0.254E+02 -.366E-02 0.384E-03 -.670E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09320 6.60088 8.47538 -0.024944 0.005585 -0.026176
7.99822 5.54227 8.31718 -0.032359 0.060919 -0.017287
3.66868 4.53525 -0.04204 -0.036959 -0.077776 -0.066845
2.06283 8.24253 2.55219 0.047355 -0.016735 0.026586
6.89850 8.36382 0.32587 0.025339 0.007715 0.090612
6.25819 5.48802 6.81687 -0.088804 0.020444 0.007607
2.17274 1.28925 5.16852 0.083499 -0.009091 0.077687
5.36260 4.62392 2.58960 -0.068626 0.094144 -0.012562
5.44366 1.04871 9.46268 -0.075165 -0.037821 -0.042253
0.15219 4.83522 5.46249 0.118741 -0.021468 -0.008834
4.42044 0.08485 6.91827 0.028671 0.009573 0.061189
2.23326 2.51713 9.89172 0.073892 -0.017472 0.060292
9.97174 1.20614 8.99178 0.021631 0.066921 0.009341
8.64264 8.82116 4.21183 -0.000677 0.003939 0.058492
5.94119 1.70238 2.17473 0.110766 -0.023599 -0.025620
9.95005 6.98534 0.61244 -0.041710 0.000226 0.040895
8.77775 3.52441 7.46674 0.011124 -0.048436 0.042945
6.14632 2.56142 7.06792 -0.035105 -0.079796 0.036114
1.35089 2.13398 2.40581 0.012238 0.015010 -0.105587
5.84886 8.15689 5.42417 -0.012404 0.114870 -0.042563
0.24389 9.56172 6.55266 0.050720 -0.097341 0.002155
4.99495 9.00087 2.64745 -0.025770 0.005447 -0.026735
0.23268 6.96462 7.69448 0.014806 0.001590 0.099611
8.36586 5.84442 3.14580 0.033182 0.012069 -0.051691
9.20662 1.26135 1.86009 -0.021901 0.032810 0.033576
5.98396 7.38278 9.54381 0.036392 0.018321 -0.017525
4.97354 4.60647 0.96252 -0.007414 0.022259 0.011520
2.03871 1.12639 3.54647 0.003271 -0.085168 -0.013159
2.26839 1.61808 1.10374 -0.009443 -0.077464 -0.003796
3.67880 3.06532 9.25166 -0.026625 0.080463 -0.024929
5.50768 4.01223 6.66153 0.004006 0.071985 -0.010844
6.13431 8.23931 1.77791 0.061690 -0.012073 -0.052302
6.19835 6.56862 5.55960 0.024713 -0.051857 -0.029074
4.21995 0.39144 8.52345 0.025218 0.028242 -0.068371
5.07397 1.57142 0.79023 -0.014558 -0.036298 0.022161
8.33848 7.44604 3.41017 0.011022 0.040564 0.029820
6.13699 2.31850 8.67437 -0.014156 0.034428 0.001384
5.40934 1.29094 6.36354 -0.036579 -0.018212 -0.008131
0.46049 6.53235 9.28920 -0.002995 0.019746 -0.043215
1.39773 1.61430 8.81704 -0.003094 -0.018902 -0.005028
1.37304 4.41149 4.47168 -0.089832 0.025417 -0.011329
8.76093 6.94812 7.56579 -0.056669 -0.025461 0.015412
1.07847 7.83045 1.27667 -0.010714 0.030739 -0.006050
7.70462 2.55975 6.61025 0.100262 0.007852 -0.041315
9.19751 2.63931 8.79752 -0.031100 0.033074 0.002136
6.86284 5.27839 2.82252 -0.046442 0.013347 -0.009463
4.83962 8.31290 4.13474 -0.039818 -0.014761 0.043914
5.03198 8.68172 6.79958 -0.030016 0.017346 0.013599
9.85101 8.60184 5.31396 -0.002358 -0.017384 -0.058704
3.52741 8.84108 1.92426 -0.022354 -0.045299 0.010132
5.60230 0.32256 2.97751 -0.026035 -0.003896 0.006861
0.77757 5.89988 6.55319 0.023538 0.009922 -0.018914
10.01992 3.51460 6.37809 -0.063376 0.022181 -0.014372
9.02593 5.21312 4.53997 -0.023805 -0.039718 0.009841
2.83713 2.78458 5.43414 0.047984 -0.116974 -0.021119
9.65219 0.67439 0.36089 0.053261 -0.055298 0.050075
3.68584 5.97972 9.17589 0.034558 0.008503 0.049909
8.60883 8.07149 0.41845 0.033361 -0.001872 -0.035385
3.15622 0.03540 5.79549 0.095153 0.031460 -0.073794
1.20062 8.38819 7.41357 0.007902 0.084086 0.015532
5.35515 2.99195 3.10998 -0.027504 -0.009847 0.038627
7.63008 1.97264 1.74105 -0.091228 -0.042235 0.014566
0.71980 0.93378 5.93427 -0.055683 -0.046132 0.024858
3.70509 5.03262 4.79869 0.017039 -0.165299 -0.079180
6.76118 9.95392 9.58842 0.029025 -0.004577 -0.012566
9.33413 0.03113 3.20115 0.017079 -0.033325 -0.008663
1.88129 4.22761 0.34814 -0.074887 0.037304 0.166327
9.25174 10.09921 7.86985 0.053194 -0.015736 -0.101127
3.95326 5.51935 3.42952 0.023179 0.043655 0.085937
7.21923 9.32122 5.24472 0.005055 -0.015476 0.056932
9.48750 5.52427 1.69660 0.034347 0.039669 -0.043677
2.63911 4.03136 4.90556 0.016736 0.089581 0.010385
2.77317 6.43060 9.07755 -0.046841 -0.043742 -0.010078
9.02635 9.01568 0.33276 -0.022917 -0.030452 0.009086
3.20504 9.37720 5.18201 0.018626 -0.007596 0.000128
2.01913 8.09507 6.86944 -0.008843 0.039522 0.050555
5.09359 2.80950 4.08027 -0.003917 0.024004 -0.035721
7.63116 2.70739 1.02071 0.015308 0.056401 -0.039835
0.01573 1.66748 6.00275 -0.035701 0.134382 0.050727
6.91548 9.60410 8.55716 -0.013568 -0.003078 -0.027160
9.48805 0.73854 4.04613 0.040298 -0.030329 -0.018754
1.29277 4.85771 9.83613 -0.005690 0.018504 0.055791
8.38316 0.45809 7.45193 -0.039807 0.040385 -0.020448
4.19958 6.57974 3.49937 0.002432 -0.051656 -0.114209
7.61505 9.46746 6.25502 0.007322 0.003418 -0.026451
0.24809 5.14080 2.15997 -0.023034 0.022703 -0.015790
7.63900 0.39901 9.82825 -0.033980 0.016646 0.030882
0.20862 9.80953 3.05889 0.003161 0.003938 0.006109
1.51952 4.32104 1.37626 0.044982 -0.105171 -0.039378
8.90475 9.24083 8.44777 -0.009968 -0.038681 -0.000505
3.06226 5.45288 2.76677 -0.007644 -0.021160 0.040820
6.79297 0.11291 4.91426 -0.032929 -0.009890 0.015990
9.09238 4.71717 1.05918 0.011351 0.048083 0.027437
3.42409 5.82446 5.38556 0.022518 0.055161 -0.028041
-----------------------------------------------------------------------------------
total drift: -0.028579 0.002274 0.048285
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.8357311782 eV
energy without entropy= -629.7801903234 energy(sigma->0) = -629.81721756
d Force = 0.1892847E-02[ 0.316E-03, 0.347E-02] d Energy = 0.1968708E-02-0.759E-04
d Force = 0.8882517E+00[ 0.896E+00, 0.881E+00] d Ewald = 0.8882650E+00-0.133E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.9927666E-03 (-0.8191608E+00)
number of electron 379.0000011 magnetization
augmentation part 18.6751030 magnetization
free energy = -0.629834741411E+03 energy without entropy= -0.629779182423E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 2) ---------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) :-0.1423194E-01 (-0.1673485E-01)
number of electron 379.0000010 magnetization
augmentation part 18.6762198 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8746
0.8746
free energy = -0.629848973354E+03 energy without entropy= -0.629793403073E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 3) ---------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) : 0.1208992E-02 (-0.3143292E-03)
number of electron 379.0000010 magnetization
augmentation part 18.6755374 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5447
0.9930 2.0964
free energy = -0.629847764361E+03 energy without entropy= -0.629792191245E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 4) ---------------------------------------
eigenvalue-minimisations : 4448
total energy-change (2. order) : 0.3959753E-03 (-0.3547782E-03)
number of electron 379.0000010 magnetization
augmentation part 18.6745472 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3001
2.1765 0.8968 0.8270
free energy = -0.629847368386E+03 energy without entropy= -0.629791786844E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 5) ---------------------------------------
eigenvalue-minimisations : 4432
total energy-change (2. order) :-0.1939967E-05 (-0.7628930E-04)
number of electron 379.0000010 magnetization
augmentation part 18.6751351 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2718
2.3457 0.8368 0.9523 0.9523
free energy = -0.629847370326E+03 energy without entropy= -0.629791787771E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 6) ---------------------------------------
eigenvalue-minimisations : 4424
total energy-change (2. order) : 0.1050846E-04 (-0.2713493E-04)
number of electron 379.0000010 magnetization
augmentation part 18.6751956 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2616
2.3486 1.0331 1.0331 0.9466 0.9466
free energy = -0.629847359818E+03 energy without entropy= -0.629791777007E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 7) ---------------------------------------
eigenvalue-minimisations : 2864
total energy-change (2. order) : 0.3628091E-05 (-0.2377498E-05)
number of electron 379.0000010 magnetization
augmentation part 18.6751956 magnetization
free energy = -0.629847356190E+03 energy without entropy= -0.629791772447E+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 -86.7166 2 -84.7588 3 -86.4657 4 -86.1264 5 -86.4989
6 -86.2586 7 -86.3385 8 -86.2620 9 -86.4679 10 -86.9694
11 -87.0666 12 -86.2684 13 -86.4636 14 -85.8679 15 -86.5630
16 -86.5820 17 -86.1585 18 -86.7531 19 -85.8111 20 -86.7695
21 -85.8552 22 -87.0858 23 -86.6509 24 -86.6358 25 -86.1635
26 -73.0841 27 -72.7418 28 -72.6055 29 -72.2927 30 -72.2925
31 -72.8905 32 -72.7825 33 -73.0416 34 -72.8766 35 -72.5635
36 -72.5550 37 -72.5412 38 -72.9976 39 -72.6987 40 -72.6634
41 -72.9265 42 -72.1464 43 -72.7048 44 -72.5416 45 -72.5226
46 -72.6839 47 -73.0997 48 -73.3180 49 -72.1532 50 -72.7798
51 -72.9038 52 -72.7934 53 -72.6940 54 -72.8495 55 -73.0233
56 -72.9036 57 -65.3215 58 -64.9067 59 -65.0854 60 -64.7910
61 -64.7481 62 -65.1928 63 -64.6000 64 -64.8103 65 -49.9473
66 -50.1754 67 -49.8743 68 -49.9538 69 -50.8459 70 -49.9394
71 -50.1769 72 -30.4365 73 -36.1901 74 -35.6946 75 -36.1021
76 -35.8250 77 -35.6986 78 -36.0166 79 -35.5751 80 -34.4565
81 -34.4496 82 -34.0769 83 -34.3874 84 -34.1177 85 -34.4268
86 -34.3030 87 -34.3378 88 -34.4047 89 -34.2435 90 -34.2472
91 -33.9127 92 -34.2117 93 -34.1573 94 -35.4944
E-fermi : 4.5207 XC(G=0): -9.0593 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 -4155.19228 -4101.77086 -3696.50938 318.94662 -372.22205 219.50214
Hartree 2641.66156 2578.68955 2835.43457 -11.41076 -246.82449 54.57193
E(xc) -1641.96249 -1641.57934 -1641.84820 0.22464 -0.51534 0.59736
Local -3754.11134 -3694.77130 -4356.71000 -283.04617 608.67318 -249.42329
n-local -104.00409 -100.77495 -98.71334 13.75517 -2.04623 -1.38220
augment 90.46411 89.01082 86.20688 -2.80315 -0.63070 -1.01984
Kinetic 6450.75675 6398.03931 6396.80524 -44.79846 11.30715 -31.74692
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.9898973 4.2209008 2.0434374 -9.1321274 -2.2584855 -8.9008184
in kB 7.6229149 6.4481422 3.1216973 -13.9508741 -3.4502199 -13.5975104
external PRESSURE = 5.7309182 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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0.445E+02 -.875E+01 0.341E+02 -.486E+02 0.842E+01 -.371E+02 0.420E+01 0.320E+00 0.305E+01 -.303E-04 0.364E-04 -.380E-03
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0.150E+02 0.384E+02 0.250E+02 -.169E+02 -.423E+02 -.281E+02 0.191E+01 0.395E+01 0.312E+01 0.156E-03 0.886E-04 0.564E-03
0.215E+02 -.587E+02 -.456E+02 -.232E+02 0.640E+02 0.496E+02 0.174E+01 -.534E+01 -.401E+01 0.319E-04 0.188E-03 -.683E-03
-----------------------------------------------------------------------------------------------
0.522E+02 -.130E+03 -.259E+02 -.227E-12 0.263E-12 0.206E-12 -.522E+02 0.130E+03 0.260E+02 -.122E-01 -.108E-01 -.957E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09197 6.60093 8.47504 -0.033502 0.019538 -0.000226
7.99572 5.54743 8.31457 -0.023625 0.051281 -0.000942
3.66861 4.53428 -0.04465 -0.044836 0.019941 0.042606
2.06433 8.23845 2.54837 0.008917 -0.031118 0.039016
6.89711 8.36314 0.32717 0.062289 0.019253 0.016093
6.25484 5.48900 6.81760 -0.059388 0.028664 -0.002217
2.17497 1.29026 5.16753 0.059862 -0.050081 0.083915
5.36506 4.62719 2.58244 -0.110574 -0.014783 0.022678
5.44129 1.04755 9.46146 -0.003830 -0.042377 0.007444
0.15566 4.83584 5.46215 0.016190 -0.042433 0.058539
4.42273 0.08571 6.91836 -0.022765 -0.017151 -0.016950
2.23174 2.51869 9.89376 0.012161 0.021919 0.091592
9.96734 1.21174 8.99478 0.090581 -0.032503 -0.008372
8.64577 8.82005 4.21275 -0.019296 0.028705 0.073247
5.93961 1.69938 2.17532 0.012087 -0.010572 0.009646
9.95032 6.98297 0.60971 -0.039036 -0.011280 0.011042
8.77590 3.52765 7.47135 0.004784 -0.002810 0.016726
6.14371 2.56274 7.07045 0.040408 -0.047561 -0.039779
1.34717 2.13438 2.40624 0.047310 -0.028010 -0.048113
5.84722 8.15698 5.42098 -0.011293 0.035730 0.020014
0.24792 9.56337 6.55473 -0.026100 0.025671 -0.010235
4.99268 8.99938 2.64687 0.003114 0.006229 0.000536
0.23196 6.96592 7.69326 0.019103 0.020441 0.033766
8.36907 5.84306 3.14302 0.030355 0.015652 0.010534
9.20505 1.26126 1.86386 -0.040106 0.025235 0.006046
5.97914 7.38327 9.54657 0.041214 0.033925 -0.003619
4.97801 4.60655 0.95649 -0.029017 0.023378 -0.031687
2.03714 1.12385 3.54651 -0.019359 -0.043571 -0.061097
2.26668 1.61800 1.10618 -0.006076 -0.061610 -0.061827
3.67533 3.06964 9.25152 -0.031072 -0.010585 -0.068554
5.50454 4.01417 6.66449 -0.009513 0.023781 -0.010984
6.13922 8.24329 1.78056 0.016988 -0.024176 0.000499
6.19538 6.56626 5.55902 0.005616 0.027898 -0.064072
4.21926 0.39240 8.52214 -0.002062 0.023125 -0.057428
5.07214 1.56705 0.78997 -0.020423 -0.030299 0.030202
8.34254 7.44497 3.41284 0.011777 -0.039700 -0.007767
6.13389 2.31914 8.67495 -0.026564 0.025056 0.053153
5.41213 1.29037 6.36393 -0.025159 0.002556 -0.004957
0.45755 6.52761 9.28352 0.005373 0.021305 0.053384
1.39506 1.61857 8.81604 -0.004905 0.005729 0.048422
1.37263 4.41133 4.47085 0.026868 -0.031353 -0.007739
8.76064 6.95054 7.56018 -0.061480 -0.024686 0.021715
1.08030 7.82814 1.27206 -0.035416 0.016513 -0.026960
7.70452 2.56510 6.61362 0.008885 -0.016389 -0.035198
9.19528 2.64289 8.80137 -0.063980 0.080106 0.029876
6.86449 5.27829 2.81781 0.016795 0.048785 0.003915
4.83411 8.31270 4.13521 -0.026996 -0.028593 0.018489
5.03225 8.68228 6.79924 -0.009241 0.009580 -0.004104
9.85310 8.60610 5.31565 0.018727 -0.043800 -0.052981
3.52821 8.83374 1.92132 -0.007597 -0.025273 -0.020509
5.59606 0.32132 2.98131 -0.017585 0.032212 -0.016243
0.77893 5.90387 6.55045 0.033009 0.011912 -0.029256
10.01781 3.51868 6.38398 -0.003077 0.055092 -0.058717
9.02910 5.20779 4.53737 -0.059772 -0.006741 -0.027387
2.84272 2.78262 5.43341 0.020880 0.042468 -0.076722
9.65106 0.67545 0.36366 0.049932 -0.036808 0.038664
3.68455 5.97956 9.17560 -0.036788 0.038316 0.031866
8.60859 8.06787 0.41444 0.008694 -0.007353 -0.016333
3.15954 0.03616 5.79206 0.107681 0.060525 -0.001117
1.19988 8.39227 7.41807 0.035603 0.028725 0.025493
5.35153 2.99312 3.10534 -0.006422 0.029710 -0.003313
7.62559 1.96779 1.74494 -0.007326 0.034361 -0.067136
0.72183 0.93758 5.93570 -0.072937 -0.031136 0.025997
3.70592 5.03020 4.79036 0.046769 0.013159 0.001652
6.76114 9.95423 9.58865 0.024015 -0.025331 -0.011575
9.33636 0.02856 3.20090 0.007336 -0.044983 -0.008417
1.88192 4.23177 0.36286 0.015241 -0.048935 0.014244
9.25223 10.10469 7.86882 -0.003474 -0.032875 -0.085187
3.95120 5.51765 3.42141 0.009934 -0.004897 0.026287
7.22018 9.31753 5.24373 -0.025408 -0.014124 -0.006220
9.49080 5.52164 1.69511 0.041579 0.061525 -0.032947
2.64200 4.03154 4.90152 -0.044470 -0.034193 0.048131
2.76980 6.42898 9.07330 0.013598 -0.074937 -0.003872
9.02568 9.01192 0.33399 -0.011856 -0.002496 0.001561
3.20831 9.37678 5.18215 0.017321 -0.036078 -0.030606
2.02111 8.10315 6.87596 -0.001940 0.025281 0.058076
5.09568 2.81636 4.07770 -0.009487 0.015772 -0.016241
7.62741 2.70758 1.02625 0.013841 -0.010837 0.024456
0.01886 1.67423 6.00868 0.012770 0.081642 0.048093
6.91498 9.60213 8.55793 -0.004622 0.002630 -0.024793
9.49741 0.73066 4.04793 0.038695 -0.002338 -0.002374
1.28692 4.86700 9.86019 0.008872 -0.006628 0.083383
8.38119 0.46123 7.44943 0.002067 0.023827 -0.013463
4.19183 6.57891 3.48560 -0.007944 -0.025492 -0.090474
7.61362 9.46063 6.25331 0.030538 0.018814 0.034748
0.25345 5.14465 2.15941 -0.026696 0.022654 -0.012786
7.64005 0.39770 9.83006 -0.049588 0.015626 0.020579
0.20905 9.80554 3.05425 0.018316 -0.007056 -0.003664
1.53506 4.31014 1.39586 0.019358 -0.081784 0.013337
8.90331 9.24547 8.44650 0.006579 -0.013279 -0.014220
3.05839 5.44077 2.76090 0.030080 -0.004433 0.042532
6.79375 0.10933 4.91370 -0.026068 -0.001164 0.019850
9.09849 4.70895 1.06391 0.009939 0.050146 0.007958
3.42565 5.82844 5.37433 0.046619 -0.059785 -0.070623
-----------------------------------------------------------------------------------
total drift: -0.024131 -0.022475 0.037254
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.8473561895 eV
energy without entropy= -629.7917724474 energy(sigma->0) = -629.82882828
d Force = 0.1146721E-01[ 0.571E-02, 0.172E-01] d Energy = 0.1162501E-01-0.158E-03
d Force = 0.3286700E+01[ 0.332E+01, 0.326E+01] d Ewald = 0.3286765E+01-0.654E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.011625 1 .order -0.011467 -0.017226 -0.005708
(g-gl).g = 0.291E-01 g.g = 0.283E-01 gl.gl = 0.376E-01
g(Force) = 0.283E-01 g(Stress)= 0.000E+00 ortho = 0.124E-02
gamma = 0.77242
trial = 0.58864
opt step = 0.84942 (harmonic = 0.88035) maximal distance =0.03471301
next E = -629.848634 (d E = -0.01290)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.9717154E-03 (-0.1608983E+00)
number of electron 379.0000020 magnetization
augmentation part 18.6747490 magnetization
free energy = -0.629846388102E+03 energy without entropy= -0.629790795934E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 2) ---------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) :-0.2788864E-02 (-0.3288976E-02)
number of electron 379.0000020 magnetization
augmentation part 18.6748578 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8769
0.8769
free energy = -0.629849176966E+03 energy without entropy= -0.629793580451E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 3) ---------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) : 0.2394759E-03 (-0.6237682E-04)
number of electron 379.0000020 magnetization
augmentation part 18.6747572 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5453
0.9924 2.0981
free energy = -0.629848937491E+03 energy without entropy= -0.629793339705E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 4) ---------------------------------------
eigenvalue-minimisations : 4448
total energy-change (2. order) : 0.7861284E-04 (-0.6916942E-04)
number of electron 379.0000020 magnetization
augmentation part 18.6744940 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2992
2.1803 0.9023 0.8149
free energy = -0.629848858878E+03 energy without entropy= -0.629793257469E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 5) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) :-0.8755924E-06 (-0.1500568E-04)
number of electron 379.0000020 magnetization
augmentation part 18.6747083 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2682
2.3467 0.8381 0.9441 0.9441
free energy = -0.629848859753E+03 energy without entropy= -0.629793257897E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 6) ---------------------------------------
eigenvalue-minimisations : 3848
total energy-change (2. order) : 0.2153181E-05 (-0.5208019E-05)
number of electron 379.0000020 magnetization
augmentation part 18.6747083 magnetization
free energy = -0.629848857600E+03 energy without entropy= -0.629793255611E+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 -34.3043 87 -34.3357 88 -34.4066 89 -34.2522 90 -34.2360
91 -33.9127 92 -34.2125 93 -34.1628 94 -35.4862
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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 -4156.83167 -4103.51749 -3694.59819 320.40722 -372.10376 219.63570
Hartree 2639.81353 2578.14367 2836.26427 -11.10167 -246.93444 54.54938
E(xc) -1641.95210 -1641.57016 -1641.84503 0.22579 -0.51936 0.59776
Local -3750.62986 -3692.58405 -4359.43968 -284.57531 608.73411 -249.44255
n-local -103.96703 -100.79555 -98.60562 13.78295 -1.99687 -1.34820
augment 90.46518 89.02119 86.19768 -2.80826 -0.63623 -1.02478
Kinetic 6450.62061 6397.99108 6396.80449 -44.95532 11.29937 -31.90469
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.8963323 4.0663472 2.1555806 -9.0245952 -2.1571760 -8.9373791
in kB 7.4799785 6.2120353 3.2930151 -13.7866005 -3.2954524 -13.6533631
external PRESSURE = 5.6616763 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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-----------------------------------------------------------------------------------------------
0.522E+02 -.130E+03 -.262E+02 -.782E-13 0.135E-12 0.718E-12 -.522E+02 0.130E+03 0.263E+02 -.103E-01 -.119E-01 -.930E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09143 6.60096 8.47489 -0.036738 0.024911 0.011021
7.99461 5.54971 8.31341 -0.019562 0.046485 0.005873
3.66858 4.53384 -0.04581 -0.046920 0.067201 0.092911
2.06500 8.23664 2.54667 -0.009251 -0.035254 0.051116
6.89649 8.36283 0.32775 0.077084 0.025692 -0.019154
6.25335 5.48943 6.81792 -0.048807 0.033571 -0.003018
2.17596 1.29071 5.16709 0.045671 -0.070589 0.088136
5.36614 4.62864 2.57927 -0.129032 -0.059683 0.036423
5.44023 1.04704 9.46092 0.026219 -0.043798 0.028789
0.15720 4.83612 5.46200 -0.022640 -0.049896 0.083106
4.42374 0.08610 6.91840 -0.046332 -0.032177 -0.053563
2.23107 2.51938 9.89466 -0.017857 0.036405 0.106339
9.96539 1.21422 8.99611 0.122271 -0.071649 -0.009871
8.64715 8.81956 4.21315 -0.025289 0.037809 0.080477
5.93891 1.69806 2.17558 -0.030958 -0.001523 0.024251
9.95044 6.98191 0.60850 -0.037074 -0.015106 -0.003426
8.77509 3.52908 7.47339 -0.001802 0.020055 0.009921
6.14255 2.56333 7.07156 0.075500 -0.035076 -0.072808
1.34552 2.13455 2.40643 0.062967 -0.046116 -0.022091
5.84649 8.15701 5.41956 -0.008028 0.005018 0.044420
0.24970 9.56410 6.55564 -0.060512 0.081722 -0.015692
4.99167 8.99873 2.64661 0.020303 0.008756 0.013218
0.23164 6.96650 7.69272 0.019773 0.029196 0.003419
8.37049 5.84245 3.14178 0.028224 0.017524 0.037508
9.20435 1.26123 1.86554 -0.046882 0.019535 -0.007890
5.97701 7.38348 9.54780 0.043348 0.040728 0.002378
4.97999 4.60658 0.95382 -0.037172 0.023449 -0.051407
2.03644 1.12272 3.54652 -0.029089 -0.025494 -0.082470
2.26591 1.61796 1.10726 -0.004515 -0.055144 -0.087474
3.67380 3.07156 9.25146 -0.032839 -0.052006 -0.087422
5.50314 4.01503 6.66580 -0.016313 0.003066 -0.010947
6.14140 8.24505 1.78173 -0.002768 -0.030130 0.023344
6.19406 6.56521 5.55876 -0.002243 0.062167 -0.079738
4.21895 0.39282 8.52156 -0.014337 0.020217 -0.052105
5.07132 1.56512 0.78986 -0.022854 -0.028430 0.033650
8.34434 7.44450 3.41403 0.012406 -0.074965 -0.024004
6.13252 2.31942 8.67520 -0.032551 0.020304 0.076328
5.41336 1.29012 6.36410 -0.020713 0.011457 -0.003286
0.45625 6.52550 9.28100 0.009507 0.022501 0.096353
1.39388 1.62046 8.81560 -0.005868 0.015207 0.073142
1.37245 4.41126 4.47048 0.077747 -0.056222 -0.007517
8.76051 6.95162 7.55769 -0.064896 -0.024257 0.024503
1.08111 7.82711 1.27001 -0.046223 0.009976 -0.035526
7.70447 2.56747 6.61512 -0.031928 -0.026540 -0.031392
9.19429 2.64447 8.80307 -0.079170 0.101614 0.043033
6.86522 5.27825 2.81572 0.044260 0.064084 0.009576
4.83166 8.31261 4.13542 -0.022578 -0.035310 0.006893
5.03237 8.68253 6.79909 -0.000024 0.006379 -0.011941
9.85403 8.60798 5.31640 0.027733 -0.055899 -0.051778
3.52857 8.83049 1.92001 -0.001337 -0.016074 -0.035269
5.59330 0.32077 2.98299 -0.013501 0.048303 -0.027740
0.77954 5.90564 6.54923 0.037495 0.012405 -0.034613
10.01687 3.52049 6.38659 0.021653 0.070420 -0.077371
9.03050 5.20543 4.53622 -0.074564 0.007187 -0.044564
2.84519 2.78174 5.43308 0.010131 0.110197 -0.101144
9.65056 0.67592 0.36489 0.048392 -0.028709 0.033469
3.68398 5.97948 9.17547 -0.068251 0.051072 0.023957
8.60849 8.06626 0.41266 -0.002282 -0.009695 -0.007744
3.16100 0.03649 5.79053 0.113115 0.073011 0.030696
1.19955 8.39407 7.42007 0.047907 0.004397 0.030807
5.34993 2.99364 3.10328 0.002536 0.046129 -0.021632
7.62360 1.96564 1.74667 0.029241 0.066259 -0.101382
0.72273 0.93927 5.93634 -0.080476 -0.024818 0.026041
3.70628 5.02913 4.78667 0.059878 0.091936 0.036882
6.76112 9.95436 9.58875 0.021525 -0.035297 -0.011556
9.33735 0.02743 3.20079 0.003187 -0.048903 -0.008807
1.88220 4.23361 0.36939 0.053010 -0.084554 -0.046555
9.25245 10.10712 7.86837 -0.028050 -0.041297 -0.077951
3.95028 5.51690 3.41781 0.003392 -0.025949 -0.002197
7.22060 9.31590 5.24329 -0.038043 -0.015723 -0.034562
9.49225 5.52047 1.69445 0.044601 0.069019 -0.029083
2.64327 4.03163 4.89973 -0.072242 -0.087416 0.064030
2.76830 6.42826 9.07142 0.040293 -0.088925 -0.001271
9.02539 9.01025 0.33454 -0.007046 0.009308 -0.001821
3.20976 9.37659 5.18221 0.016707 -0.048791 -0.044123
2.02199 8.10673 6.87885 0.001096 0.018731 0.061416
5.09661 2.81940 4.07657 -0.011662 0.012056 -0.008794
7.62574 2.70766 1.02871 0.012962 -0.040605 0.052240
0.02025 1.67722 6.01130 0.034260 0.057987 0.046667
6.91476 9.60125 8.55826 -0.000673 0.004824 -0.023922
9.50156 0.72717 4.04873 0.037992 0.009284 0.004210
1.28434 4.87111 9.87085 0.016471 -0.019052 0.096094
8.38031 0.46262 7.44832 0.020626 0.016438 -0.010591
4.18839 6.57854 3.47950 -0.012697 -0.014667 -0.080328
7.61299 9.45761 6.25255 0.040699 0.025220 0.061636
0.25582 5.14635 2.15916 -0.028693 0.022470 -0.011852
7.64051 0.39711 9.83086 -0.056494 0.014872 0.015825
0.20923 9.80377 3.05219 0.024593 -0.012078 -0.008191
1.54194 4.30531 1.40454 0.009783 -0.072361 0.031995
8.90268 9.24753 8.44593 0.013805 -0.002663 -0.020324
3.05667 5.43541 2.75830 0.047788 0.003006 0.043646
6.79410 0.10774 4.91345 -0.023025 0.002520 0.021399
9.10119 4.70531 1.06601 0.009589 0.051214 -0.000369
3.42634 5.83020 5.36936 0.057063 -0.110457 -0.088863
-----------------------------------------------------------------------------------
total drift: -0.022950 -0.003503 0.048049
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.8488576001 eV
energy without entropy= -629.7932556112 energy(sigma->0) = -629.83032360
d Force = 0.1443913E-02[ 0.359E-03, 0.253E-02] d Energy = 0.1501411E-02-0.575E-04
d Force = 0.1474803E+01[ 0.148E+01, 0.147E+01] d Ewald = 0.1474811E+01-0.738E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.3132552E-02 (-0.9662740E+00)
number of electron 379.0000037 magnetization
augmentation part 18.6727532 magnetization
free energy = -0.629845727202E+03 energy without entropy= -0.629790133253E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 2) ---------------------------------------
eigenvalue-minimisations : 4448
total energy-change (2. order) :-0.1677605E-01 (-0.1973280E-01)
number of electron 379.0000037 magnetization
augmentation part 18.6731643 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8924
0.8924
free energy = -0.629862503251E+03 energy without entropy= -0.629806905161E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 3) ---------------------------------------
eigenvalue-minimisations : 4584
total energy-change (2. order) : 0.1396167E-02 (-0.3965032E-03)
number of electron 379.0000037 magnetization
augmentation part 18.6722266 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5225
0.9934 2.0517
free energy = -0.629861107084E+03 energy without entropy= -0.629805507756E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 4) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) : 0.5263246E-03 (-0.3585581E-03)
number of electron 379.0000037 magnetization
augmentation part 18.6708649 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3200
2.2144 0.8728 0.8728
free energy = -0.629860580760E+03 energy without entropy= -0.629804973699E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 5) ---------------------------------------
eigenvalue-minimisations : 4448
total energy-change (2. order) :-0.2197045E-04 (-0.8430930E-04)
number of electron 379.0000037 magnetization
augmentation part 18.6713898 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2678
2.3481 0.8322 0.9455 0.9455
free energy = -0.629860602730E+03 energy without entropy= -0.629804992970E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 6) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.1214496E-04 (-0.2733581E-04)
number of electron 379.0000037 magnetization
augmentation part 18.6715574 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2628
2.3463 1.0488 1.0488 0.9351 0.9351
free energy = -0.629860590585E+03 energy without entropy= -0.629804979844E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 7) ---------------------------------------
eigenvalue-minimisations : 2904
total energy-change (2. order) : 0.5625792E-05 (-0.2271235E-05)
number of electron 379.0000037 magnetization
augmentation part 18.6715574 magnetization
free energy = -0.629860584959E+03 energy without entropy= -0.629804972566E+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 -86.2425 7 -86.3626 8 -86.2556 9 -86.4671 10 -86.9699
11 -87.0669 12 -86.2857 13 -86.4782 14 -85.8641 15 -86.5655
16 -86.5758 17 -86.1598 18 -86.7593 19 -85.8167 20 -86.7707
21 -85.8604 22 -87.1013 23 -86.6663 24 -86.6093 25 -86.1671
26 -73.0695 27 -72.7349 28 -72.5922 29 -72.3071 30 -72.2994
31 -72.8826 32 -72.7909 33 -73.0211 34 -72.8909 35 -72.5586
36 -72.5323 37 -72.5318 38 -73.0047 39 -72.7069 40 -72.6690
41 -72.9393 42 -72.1474 43 -72.6907 44 -72.5445 45 -72.5339
46 -72.6538 47 -73.1045 48 -73.3217 49 -72.1607 50 -72.7957
51 -72.9157 52 -72.7965 53 -72.7103 54 -72.8133 55 -73.0402
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61 -64.7382 62 -65.2038 63 -64.6116 64 -64.8025 65 -49.9493
66 -50.1695 67 -49.8901 68 -49.9550 69 -50.8477 70 -49.9501
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81 -34.4398 82 -34.0808 83 -34.3718 84 -34.1376 85 -34.4322
86 -34.3010 87 -34.3419 88 -34.4068 89 -34.2534 90 -34.2316
91 -33.9249 92 -34.2284 93 -34.1553 94 -35.5079
E-fermi : 4.5187 XC(G=0): -9.0593 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 -4161.29075 -4104.78896 -3693.95658 320.34577 -374.57268 218.85287
Hartree 2634.93073 2576.74624 2837.37198 -10.55481 -246.63936 54.73031
E(xc) -1641.91518 -1641.53394 -1641.80333 0.23088 -0.50865 0.60373
Local -3741.22051 -3689.57415 -4361.61474 -285.18512 610.58078 -248.75874
n-local -103.90255 -100.81144 -98.74066 13.72089 -2.23380 -1.40753
augment 90.43429 89.00154 86.17332 -2.80381 -0.62044 -1.01796
Kinetic 6450.29630 6397.72879 6396.97409 -44.97381 11.42201 -32.07377
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.7100051 4.1457361 1.7817380 -9.2200227 -2.5721338 -9.0710772
in kB 7.1953319 6.3333154 2.7219071 -14.0851491 -3.9293708 -13.8576096
external PRESSURE = 5.4168515 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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-----------------------------------------------------------------------------------------------
0.528E+02 -.131E+03 -.258E+02 -.210E-12 0.156E-12 -.568E-13 -.528E+02 0.131E+03 0.259E+02 -.189E-01 0.953E-02 -.260E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.08905 6.60178 8.47489 -0.034192 0.054140 0.080814
7.99144 5.55643 8.31091 -0.036294 0.018043 0.026043
3.66706 4.53491 -0.04565 -0.024214 0.078229 0.057585
2.06625 8.23137 2.54431 -0.065522 -0.048876 0.007796
6.89743 8.36292 0.32849 0.048242 -0.004617 -0.028990
6.24841 5.49147 6.81858 -0.016228 0.041349 -0.061112
2.17965 1.28959 5.16878 -0.050710 -0.000029 -0.058318
5.36470 4.63017 2.57305 0.023991 -0.036038 0.011068
5.43860 1.04450 9.46055 0.044949 -0.011420 0.043664
0.16006 4.83523 5.46420 -0.097361 0.053405 -0.091786
4.42467 0.08600 6.91686 0.039229 -0.006069 0.007202
2.22897 2.52209 9.90002 -0.007860 0.053854 -0.011707
9.96462 1.21777 8.99890 0.019395 -0.046553 -0.003549
8.64959 8.81957 4.21656 -0.048012 -0.086627 -0.041911
5.93634 1.69494 2.17694 -0.074086 0.068592 -0.006907
9.94957 6.97901 0.60560 -0.013727 -0.002126 0.000177
8.77314 3.53301 7.47842 -0.020500 0.068753 -0.037601
6.14218 2.56360 7.07192 0.023706 0.032412 0.012497
1.34363 2.13354 2.40620 0.056125 -0.057244 0.011900
5.84456 8.15725 5.41765 -0.024590 -0.068195 0.045480
0.25198 9.56830 6.55728 -0.097621 0.018158 -0.030078
4.98997 8.99747 2.64642 0.028033 -0.027708 0.024676
0.23151 6.96872 7.69157 -0.018765 0.009970 -0.025328
8.37465 5.84159 3.14007 -0.007526 -0.018969 0.015936
9.20130 1.26174 1.86917 -0.018961 -0.005705 -0.016483
5.97339 7.38524 9.55071 0.009592 0.018464 -0.026979
4.98343 4.60738 0.94606 -0.024935 0.024415 -0.012247
2.03393 1.11933 3.54403 -0.003228 -0.015517 0.073132
2.26401 1.61617 1.10708 -0.003638 -0.070793 -0.058977
3.66923 3.07439 9.24864 -0.069653 -0.057310 -0.045725
5.49941 4.01712 6.66850 -0.001110 -0.066442 -0.001619
6.14635 8.24820 1.78517 -0.022019 -0.015285 0.034579
6.19093 6.56469 5.55573 -0.008477 0.063410 -0.045489
4.21780 0.39442 8.51862 -0.021903 0.002611 -0.030103
5.06873 1.55976 0.79063 -0.025320 -0.030004 0.024755
8.34889 7.44110 3.41603 0.034599 0.058599 0.022555
6.12834 2.32070 8.67814 -0.022234 0.013318 0.005238
5.41558 1.28989 6.36439 -0.012407 0.007234 -0.014462
0.45353 6.52132 9.27813 0.017244 0.020648 0.066737
1.39095 1.62531 8.81681 0.024496 0.049547 0.099121
1.37441 4.40936 4.46940 0.016573 -0.052284 0.034931
8.75822 6.95336 7.55269 0.028826 0.010207 0.019393
1.08156 7.82505 1.26419 -0.025357 0.021066 0.006841
7.70339 2.57215 6.61762 0.001831 -0.034807 -0.036757
9.18957 2.65126 8.80834 -0.005883 -0.027246 0.084886
6.86827 5.28012 2.81118 -0.056389 0.015622 -0.007031
4.82531 8.31131 4.13611 -0.000547 -0.017383 -0.014153
5.03264 8.68330 6.79838 0.006709 0.001460 -0.015497
9.85703 8.61063 5.31655 0.080097 -0.040520 0.029426
3.52935 8.82247 1.91591 0.018647 0.004237 -0.034073
5.58648 0.32099 2.98604 -0.011390 0.030342 -0.011761
0.78209 5.91012 6.54536 0.028466 0.042017 -0.006800
10.01537 3.52684 6.39026 0.011135 -0.039553 -0.001066
9.03145 5.20017 4.53218 0.025913 -0.026758 0.051100
2.85123 2.78311 5.42923 -0.017893 -0.041841 -0.062586
9.65089 0.67613 0.36876 0.044255 -0.006441 -0.033015
3.68056 5.98089 9.17590 0.044334 -0.004442 0.035095
8.60817 8.06225 0.40830 -0.011712 0.015707 0.002988
3.16788 0.03951 5.78795 0.023094 -0.068638 -0.082297
1.20026 8.39840 7.42564 -0.033004 0.028530 0.038201
5.34630 2.99625 3.09786 0.011539 -0.002443 -0.005531
7.61989 1.96270 1.74756 0.042832 -0.023004 -0.005168
0.72234 0.94240 5.93861 0.024452 0.053637 -0.032090
3.70897 5.02948 4.77926 0.044278 -0.050427 -0.005023
6.76174 9.95360 9.58862 -0.006150 -0.043067 -0.018173
9.33974 0.02330 3.20027 -0.002749 0.001065 0.014408
1.88447 4.23529 0.38307 0.045198 -0.093048 -0.032099
9.25210 10.11149 7.86492 -0.060358 -0.017110 0.015099
3.94827 5.51437 3.40942 -0.006076 -0.037165 -0.012656
7.22040 9.31164 5.24121 -0.023726 0.026033 0.035537
9.49701 5.51988 1.69203 -0.011066 0.049209 0.000430
2.64401 4.02914 4.89754 0.030472 0.062285 0.010599
2.76608 6.42386 9.06702 -0.066693 -0.031013 -0.019733
9.02449 9.00667 0.33574 0.006436 0.020531 -0.005076
3.21363 9.37465 5.18099 0.006129 0.051908 0.019809
2.02405 8.11559 6.88742 0.062096 -0.016188 0.029902
5.09840 2.82681 4.07367 -0.011400 0.012792 -0.015311
7.62228 2.70660 1.03601 0.012567 0.045091 -0.031433
0.02451 1.68592 6.01881 0.067514 0.018538 0.042312
6.91422 9.59937 8.55831 0.011273 0.009475 -0.021074
9.51234 0.71937 4.05071 0.027072 0.010225 -0.015088
1.27885 4.88006 9.89848 0.025192 -0.040839 0.099928
8.37892 0.46635 7.44543 0.033641 0.015269 -0.010902
4.18005 6.57723 3.46291 -0.012961 0.008016 -0.059015
7.61277 9.45137 6.25268 0.014919 0.022295 0.017823
0.26044 5.15098 2.15821 0.006010 0.015192 -0.000825
7.63985 0.39622 9.83320 -0.041676 0.030114 0.005257
0.21042 9.79931 3.04717 0.025325 -0.024278 -0.021117
1.55819 4.29189 1.42562 0.014392 -0.055897 -0.002315
8.90163 9.25222 8.44399 0.021480 0.011585 -0.031568
3.05416 5.42308 2.75363 0.033872 0.010051 0.016793
6.79420 0.10414 4.91353 -0.016868 0.017483 0.020571
9.10776 4.69845 1.07085 0.010823 0.059810 -0.014970
3.42969 5.83089 5.35512 0.015997 -0.005022 0.011292
-----------------------------------------------------------------------------------
total drift: -0.021209 -0.026398 0.039909
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.8605849593 eV
energy without entropy= -629.8049725661 energy(sigma->0) = -629.84204749
d Force = 0.1163847E-01[ 0.433E-02, 0.189E-01] d Energy = 0.1172736E-01-0.889E-04
d Force = 0.5088887E+01[ 0.512E+01, 0.505E+01] d Ewald = 0.5088938E+01-0.512E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.011727 1 .order -0.011638 -0.018949 -0.004328
(g-gl).g = 0.269E-01 g.g = 0.285E-01 gl.gl = 0.283E-01
g(Force) = 0.285E-01 g(Stress)= 0.000E+00 ortho = 0.138E-02
gamma = 0.94955
trial = 0.63618
opt step = 0.81607 (harmonic = 0.82448) maximal distance =0.03545078
next E = -629.861199 (d E = -0.01234)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.5089807E-03 (-0.7739978E-01)
number of electron 379.0000041 magnetization
augmentation part 18.6710968 magnetization
free energy = -0.629860081604E+03 energy without entropy= -0.629804469439E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 2) ---------------------------------------
eigenvalue-minimisations : 4448
total energy-change (2. order) :-0.1343103E-02 (-0.1586329E-02)
number of electron 379.0000041 magnetization
augmentation part 18.6708357 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8947
0.8947
free energy = -0.629861424707E+03 energy without entropy= -0.629805811251E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 3) ---------------------------------------
eigenvalue-minimisations : 4584
total energy-change (2. order) : 0.1126706E-03 (-0.3257590E-04)
number of electron 379.0000041 magnetization
augmentation part 18.6707812 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5125
0.9958 2.0291
free energy = -0.629861312037E+03 energy without entropy= -0.629805698063E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 4) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) : 0.4363121E-04 (-0.2797415E-04)
number of electron 379.0000041 magnetization
augmentation part 18.6705564 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3212
2.2145 0.8746 0.8746
free energy = -0.629861268405E+03 energy without entropy= -0.629805652065E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 5) ---------------------------------------
eigenvalue-minimisations : 4248
total energy-change (2. order) :-0.2311404E-05 (-0.6856594E-05)
number of electron 379.0000041 magnetization
augmentation part 18.6705564 magnetization
free energy = -0.629861270717E+03 energy without entropy= -0.629805653522E+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 -86.7144 2 -84.7402 3 -86.4526 4 -86.1292 5 -86.4973
6 -86.2392 7 -86.3725 8 -86.2540 9 -86.4667 10 -86.9708
11 -87.0676 12 -86.2880 13 -86.4833 14 -85.8638 15 -86.5666
16 -86.5723 17 -86.1613 18 -86.7606 19 -85.8177 20 -86.7708
21 -85.8637 22 -87.1042 23 -86.6712 24 -86.5999 25 -86.1679
26 -73.0658 27 -72.7314 28 -72.5905 29 -72.3106 30 -72.2983
31 -72.8793 32 -72.7908 33 -73.0160 34 -72.8926 35 -72.5571
36 -72.5261 37 -72.5283 38 -73.0063 39 -72.7079 40 -72.6731
41 -72.9409 42 -72.1472 43 -72.6860 44 -72.5479 45 -72.5342
46 -72.6441 47 -73.1039 48 -73.3235 49 -72.1635 50 -72.7969
51 -72.9189 52 -72.7979 53 -72.7172 54 -72.8050 55 -73.0452
56 -72.8975 57 -65.3111 58 -64.9098 59 -65.1198 60 -64.8094
61 -64.7378 62 -65.2060 63 -64.6183 64 -64.8001 65 -49.9501
66 -50.1689 67 -49.8929 68 -49.9581 69 -50.8460 70 -49.9538
71 -50.1579 72 -30.4408 73 -36.2132 74 -35.7051 75 -36.1000
76 -35.8633 77 -35.6868 78 -36.0592 79 -35.5629 80 -34.4563
81 -34.4374 82 -34.0823 83 -34.3721 84 -34.1405 85 -34.4326
86 -34.2990 87 -34.3439 88 -34.4072 89 -34.2525 90 -34.2311
91 -33.9277 92 -34.2333 93 -34.1522 94 -35.5144
E-fermi : 4.5185 XC(G=0): -9.0593 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2924 2.00000
2 -18.1695 2.00000
3 -18.0331 2.00000
4 -17.7281 2.00000
5 -17.6373 2.00000
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63 -5.2112 2.00000
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85 -3.5423 2.00000
86 -3.5041 2.00000
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91 -3.1993 2.00000
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96 -2.8628 2.00000
97 -2.7738 2.00000
98 -2.7301 2.00000
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100 -2.6458 2.00000
101 -2.6035 2.00000
102 -2.5263 2.00000
103 -2.4537 2.00000
104 -2.4353 2.00000
105 -2.3879 2.00000
106 -2.2917 2.00000
107 -2.2310 2.00000
108 -2.1835 2.00000
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112 -1.8886 2.00000
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114 -1.8051 2.00000
115 -1.7791 2.00000
116 -1.7019 2.00000
117 -1.6824 2.00000
118 -1.6327 2.00000
119 -1.5847 2.00000
120 -1.5237 2.00000
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122 -1.4235 2.00000
123 -1.3880 2.00000
124 -1.3141 2.00000
125 -1.2754 2.00000
126 -1.2564 2.00000
127 -1.2330 2.00000
128 -1.1739 2.00000
129 -1.0920 2.00000
130 -1.0388 2.00000
131 -1.0110 2.00000
132 -0.9958 2.00000
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149 -0.3282 2.00000
150 -0.2988 2.00000
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152 -0.2504 2.00000
153 -0.2347 2.00000
154 -0.1633 2.00000
155 -0.1135 2.00000
156 -0.0046 2.00000
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158 0.0192 2.00000
159 0.1000 2.00000
160 0.1598 2.00000
161 0.2043 2.00000
162 0.2228 2.00000
163 0.2403 2.00000
164 0.2920 2.00000
165 0.3468 2.00000
166 0.3906 2.00000
167 0.4810 2.00000
168 0.5123 2.00000
169 0.5381 2.00000
170 0.5775 2.00000
171 0.6198 2.00000
172 0.6635 2.00000
173 0.7775 2.00000
174 0.8461 2.00000
175 0.9087 2.00000
176 0.9397 2.00000
177 1.0538 2.00000
178 1.1700 2.00000
179 1.2402 2.00000
180 1.3216 2.00000
181 1.4661 2.00000
182 1.5368 2.00000
183 1.6453 2.00000
184 1.8729 2.00000
185 1.8963 2.00000
186 2.3133 2.00000
187 2.7298 2.00000
188 2.8866 2.00000
189 3.6067 2.00000
190 4.5240 0.95404
191 5.1298 -0.00014
192 5.9203 -0.00000
193 6.1967 -0.00000
194 6.6403 -0.00000
195 7.0673 -0.00000
196 7.0800 -0.00000
197 7.1308 -0.00000
198 7.4027 -0.00000
199 7.5039 -0.00000
200 7.5826 -0.00000
201 7.9401 -0.00000
202 7.9945 -0.00000
203 8.0957 -0.00000
204 8.1774 -0.00000
205 8.2521 -0.00000
206 8.2821 -0.00000
207 8.3830 -0.00000
208 8.4978 -0.00000
209 8.5540 -0.00000
210 8.5933 -0.00000
211 8.7127 -0.00000
212 8.7946 -0.00000
213 8.8313 -0.00000
214 8.9340 -0.00000
215 8.9508 -0.00000
216 8.9953 -0.00000
217 9.0590 -0.00000
218 9.0984 -0.00000
219 9.1548 -0.00000
220 9.2575 -0.00000
221 9.2981 -0.00000
222 9.4003 -0.00000
223 9.4581 -0.00000
224 9.5442 -0.00000
225 9.5522 -0.00000
226 9.6063 -0.00000
227 9.6727 -0.00000
228 9.7109 -0.00000
229 9.8575 0.00000
230 9.9562 0.00000
231 9.9975 0.00000
232 10.0199 0.00000
233 10.0330 0.00000
234 10.1225 0.00000
235 10.2024 0.00000
236 10.2520 0.00000
237 10.3298 0.00000
238 10.3609 0.00000
239 10.4439 0.00000
240 10.4588 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2721 2.00000
2 -18.1908 2.00000
3 -18.0371 2.00000
4 -17.7124 2.00000
5 -17.6668 2.00000
6 -17.6006 2.00000
7 -17.4150 2.00000
8 -17.3849 2.00000
9 -17.2894 2.00000
10 -17.2587 2.00000
11 -17.1990 2.00000
12 -17.0615 2.00000
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14 -16.9119 2.00000
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17 -16.7558 2.00000
18 -16.7368 2.00000
19 -16.6991 2.00000
20 -16.6325 2.00000
21 -16.5863 2.00000
22 -16.5491 2.00000
23 -16.5013 2.00000
24 -16.4543 2.00000
25 -16.3862 2.00000
26 -16.2999 2.00000
27 -16.2710 2.00000
28 -16.2423 2.00000
29 -16.2008 2.00000
30 -16.1078 2.00000
31 -15.8944 2.00000
32 -13.9176 2.00000
33 -13.5562 2.00000
34 -13.3833 2.00000
35 -13.2655 2.00000
36 -13.0275 2.00000
37 -12.9951 2.00000
38 -12.6861 2.00000
39 -12.6547 2.00000
40 -10.0143 2.00000
41 -9.9461 2.00000
42 -9.6022 2.00000
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44 -9.2093 2.00000
45 -9.1035 2.00000
46 -8.5093 2.00000
47 -7.5246 2.00000
48 -7.3208 2.00000
49 -7.1005 2.00000
50 -6.8882 2.00000
51 -6.7283 2.00000
52 -6.6729 2.00000
53 -6.5904 2.00000
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55 -6.3286 2.00000
56 -6.2270 2.00000
57 -6.1908 2.00000
58 -5.9389 2.00000
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60 -5.6392 2.00000
61 -5.4212 2.00000
62 -5.3638 2.00000
63 -5.3446 2.00000
64 -5.0586 2.00000
65 -4.9297 2.00000
66 -4.8911 2.00000
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68 -4.6663 2.00000
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70 -4.5728 2.00000
71 -4.4746 2.00000
72 -4.3850 2.00000
73 -4.3258 2.00000
74 -4.2269 2.00000
75 -4.1230 2.00000
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104 -2.4225 2.00000
105 -2.3894 2.00000
106 -2.3177 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 26.234 0.012 0.013 -0.002 0.022 0.026 -0.004
26.234 36.609 0.016 0.019 -0.003 0.030 0.036 -0.005
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0.013 0.019 -0.002 4.226 0.003 -0.004 7.877 0.005
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0.022 0.030 7.891 -0.004 -0.002 14.721 -0.008 -0.003
0.026 0.036 -0.004 7.877 0.005 -0.008 14.696 0.009
-0.004 -0.005 -0.002 0.005 7.884 -0.003 0.009 14.708
total augmentation occupancy for first ion, spin component: 1
8.971 -4.432 0.367 2.974 0.170 -0.174 -1.073 -0.109
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0.170 -0.112 1.720 -0.082 4.901 -0.616 -0.070 -1.496
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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 -4162.56176 -4105.14947 -3693.77628 320.33111 -375.25988 218.63263
Hartree 2633.56864 2576.33347 2837.68423 -10.39010 -246.54008 54.77500
E(xc) -1641.90374 -1641.52281 -1641.79053 0.23245 -0.50540 0.60529
Local -3738.57223 -3688.70320 -4362.22769 -285.37493 611.06813 -248.55611
n-local -103.89037 -100.81192 -98.77119 13.70756 -2.29949 -1.42011
augment 90.42437 88.99503 86.16536 -2.80265 -0.61624 -1.01588
Kinetic 6450.19706 6397.65156 6397.01747 -44.97957 11.45476 -32.11856
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.6396155 4.1703191 1.6790373 -9.2761307 -2.6981943 -9.0977528
in kB 7.0877999 6.3708701 2.5650144 -14.1708635 -4.1219496 -13.8983612
external PRESSURE = 5.3412281 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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-----------------------------------------------------------------------------------------------
0.529E+02 -.131E+03 -.258E+02 0.149E-12 -.469E-12 0.355E-12 -.529E+02 0.131E+03 0.258E+02 -.238E-01 0.156E-01 -.122E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.08838 6.60201 8.47488 -0.033661 0.061447 0.102067
7.99054 5.55833 8.31020 -0.037365 0.008171 0.026759
3.66663 4.53521 -0.04560 -0.017675 0.081246 0.047903
2.06661 8.22988 2.54364 -0.078985 -0.056115 -0.006048
6.89770 8.36295 0.32871 0.038450 -0.013449 -0.032048
6.24701 5.49204 6.81876 -0.005754 0.043410 -0.076501
2.18070 1.28927 5.16925 -0.074000 0.020304 -0.099751
5.36429 4.63061 2.57128 0.067633 -0.027254 0.007058
5.43814 1.04378 9.46045 0.051888 -0.001205 0.048187
0.16087 4.83498 5.46483 -0.117418 0.081477 -0.142545
4.42493 0.08597 6.91642 0.064033 0.000980 0.026146
2.22837 2.52286 9.90153 -0.000786 0.060653 -0.043380
9.96440 1.21877 8.99968 -0.009167 -0.041909 -0.002262
8.65028 8.81958 4.21752 -0.055351 -0.122320 -0.075477
5.93561 1.69406 2.17732 -0.085102 0.087617 -0.017081
9.94933 6.97819 0.60478 -0.006616 0.002913 0.002218
8.77259 3.53412 7.47984 -0.026877 0.082418 -0.052154
6.14208 2.56368 7.07202 0.009809 0.051897 0.036787
1.34309 2.13325 2.40613 0.054591 -0.059675 0.021219
5.84401 8.15732 5.41711 -0.035612 -0.089934 0.044147
0.25262 9.56949 6.55774 -0.109622 -0.001629 -0.033478
4.98949 8.99712 2.64637 0.031774 -0.035740 0.026685
0.23147 6.96935 7.69125 -0.029128 0.003546 -0.032495
8.37583 5.84134 3.13959 -0.017406 -0.028954 0.008207
9.20044 1.26189 1.87020 -0.015825 -0.011352 -0.020881
5.97237 7.38573 9.55153 0.000293 0.012719 -0.035000
4.98440 4.60761 0.94387 -0.020927 0.024416 -0.001689
2.03322 1.11838 3.54332 0.003920 -0.012591 0.116152
2.26348 1.61567 1.10703 -0.003238 -0.076185 -0.050558
3.66794 3.07519 9.24784 -0.082228 -0.058168 -0.033313
5.49836 4.01771 6.66926 0.002401 -0.086366 0.000600
6.14775 8.24910 1.78614 -0.027918 -0.010807 0.037617
6.19005 6.56454 5.55487 -0.010601 0.064397 -0.035969
4.21747 0.39487 8.51778 -0.024301 -0.002043 -0.023867
5.06800 1.55825 0.79085 -0.026449 -0.030918 0.022308
8.35018 7.44014 3.41660 0.041071 0.096570 0.035910
6.12716 2.32106 8.67897 -0.019517 0.010640 -0.015086
5.41621 1.28983 6.36448 -0.010223 0.005467 -0.017939
0.45276 6.52014 9.27731 0.019601 0.019982 0.058309
1.39013 1.62668 8.81716 0.032769 0.059299 0.107355
1.37496 4.40883 4.46909 -0.000497 -0.051382 0.046460
8.75758 6.95385 7.55127 0.053706 0.021239 0.017468
1.08169 7.82446 1.26254 -0.019458 0.023720 0.019036
7.70308 2.57348 6.61833 0.010926 -0.036787 -0.037334
9.18823 2.65318 8.80983 0.013479 -0.061477 0.098852
6.86914 5.28064 2.80989 -0.083870 0.002436 -0.011287
4.82351 8.31095 4.13630 0.004665 -0.012600 -0.019816
5.03272 8.68352 6.79817 0.008415 0.000699 -0.016671
9.85788 8.61138 5.31659 0.094930 -0.035876 0.052168
3.52957 8.82021 1.91475 0.023720 0.009704 -0.033808
5.58456 0.32105 2.98690 -0.011812 0.025080 -0.005934
0.78282 5.91139 6.54426 0.025956 0.049534 0.001020
10.01495 3.52864 6.39130 0.007449 -0.069842 0.020395
9.03172 5.19869 4.53104 0.053776 -0.035919 0.077216
2.85294 2.78349 5.42814 -0.024338 -0.085425 -0.050841
9.65098 0.67619 0.36985 0.042991 0.000159 -0.051367
3.67959 5.98128 9.17602 0.075730 -0.019690 0.038481
8.60809 8.06112 0.40706 -0.014521 0.022546 0.005815
3.16982 0.04036 5.78722 -0.001934 -0.108212 -0.113812
1.20046 8.39962 7.42721 -0.055559 0.036261 0.040452
5.34528 2.99699 3.09632 0.013264 -0.016132 -0.001568
7.61884 1.96187 1.74781 0.046870 -0.048648 0.021675
0.72223 0.94329 5.93926 0.053068 0.076504 -0.047579
3.70973 5.02958 4.77716 0.039346 -0.089997 -0.018872
6.76192 9.95338 9.58859 -0.014352 -0.044303 -0.019870
9.34041 0.02213 3.20013 -0.003345 0.014018 0.019894
1.88512 4.23576 0.38694 0.041996 -0.095313 -0.024099
9.25200 10.11272 7.86394 -0.069744 -0.011152 0.041638
3.94770 5.51365 3.40705 -0.008845 -0.039659 -0.015959
7.22035 9.31043 5.24062 -0.019538 0.038734 0.055237
9.49835 5.51972 1.69135 -0.026632 0.043218 0.009031
2.64422 4.02844 4.89693 0.059178 0.105974 -0.004907
2.76545 6.42262 9.06577 -0.096881 -0.015013 -0.025087
9.02423 9.00566 0.33609 0.010245 0.023473 -0.005875
3.21473 9.37410 5.18065 0.003448 0.079869 0.037357
2.02463 8.11810 6.88985 0.079804 -0.026151 0.020882
5.09890 2.82891 4.07284 -0.011185 0.013082 -0.017394
7.62131 2.70630 1.03807 0.012471 0.069414 -0.054412
0.02572 1.68838 6.02093 0.077348 0.006757 0.040941
6.91407 9.59884 8.55833 0.014626 0.010735 -0.020170
9.51538 0.71716 4.05127 0.023956 0.010411 -0.020778
1.27730 4.88259 9.90630 0.028382 -0.047546 0.101775
8.37853 0.46740 7.44461 0.037682 0.014765 -0.010751
4.17769 6.57686 3.45822 -0.013114 0.014182 -0.052921
7.61271 9.44961 6.25271 0.007680 0.021404 0.005842
0.26174 5.15230 2.15795 0.015811 0.013154 0.002333
7.63966 0.39597 9.83386 -0.037569 0.034436 0.002337
0.21076 9.79805 3.04575 0.025142 -0.027685 -0.024604
1.56278 4.28810 1.43159 0.016166 -0.051181 -0.014013
8.90134 9.25354 8.44344 0.023537 0.015367 -0.034684
3.05345 5.41959 2.75230 0.030223 0.011913 0.009611
6.79422 0.10312 4.91355 -0.015180 0.021775 0.020338
9.10961 4.69651 1.07222 0.011187 0.062378 -0.018966
3.43064 5.83109 5.35109 0.004717 0.024094 0.039016
-----------------------------------------------------------------------------------
total drift: -0.019481 -0.030516 0.030160
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.8612707167 eV
energy without entropy= -629.8056535217 energy(sigma->0) = -629.84273165
d Force = 0.6627772E-03[ 0.102E-03, 0.122E-02] d Energy = 0.6857574E-03-0.230E-04
d Force = 0.1451282E+01[ 0.145E+01, 0.145E+01] d Ewald = 0.1451281E+01 0.317E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.4972592E-02 (-0.9757248E+00)
number of electron 379.0000058 magnetization
augmentation part 18.6681321 magnetization
free energy = -0.629856295814E+03 energy without entropy= -0.629800667703E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 2) ---------------------------------------
eigenvalue-minimisations : 4424
total energy-change (2. order) :-0.1722461E-01 (-0.1992821E-01)
number of electron 379.0000058 magnetization
augmentation part 18.6690468 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8888
0.8888
free energy = -0.629873520428E+03 energy without entropy= -0.629817902290E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 3) ---------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) : 0.1411063E-02 (-0.3798325E-03)
number of electron 379.0000058 magnetization
augmentation part 18.6676159 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5323
0.9959 2.0686
free energy = -0.629872109365E+03 energy without entropy= -0.629816505048E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 4) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) : 0.5382611E-03 (-0.3560817E-03)
number of electron 379.0000058 magnetization
augmentation part 18.6662360 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3255
2.2015 0.8875 0.8875
free energy = -0.629871571104E+03 energy without entropy= -0.629815986074E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 5) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) :-0.2775164E-04 (-0.8906474E-04)
number of electron 379.0000058 magnetization
augmentation part 18.6665888 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2356
2.3165 0.8114 0.9073 0.9073
free energy = -0.629871598855E+03 energy without entropy= -0.629816014855E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 6) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.1271818E-04 (-0.2391118E-04)
number of electron 379.0000058 magnetization
augmentation part 18.6668220 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2606
2.3505 1.0614 1.0614 0.9148 0.9148
free energy = -0.629871586137E+03 energy without entropy= -0.629816003082E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 7) ---------------------------------------
eigenvalue-minimisations : 2920
total energy-change (2. order) : 0.5834878E-05 (-0.2013021E-05)
number of electron 379.0000058 magnetization
augmentation part 18.6668220 magnetization
free energy = -0.629871580302E+03 energy without entropy= -0.629815997371E+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 -86.7218 2 -84.7482 3 -86.4505 4 -86.1268 5 -86.5082
6 -86.2543 7 -86.3588 8 -86.2628 9 -86.4714 10 -86.9836
11 -87.0466 12 -86.2640 13 -86.4797 14 -85.8641 15 -86.5688
16 -86.5739 17 -86.1667 18 -86.7534 19 -85.8146 20 -86.7655
21 -85.8596 22 -87.0930 23 -86.6781 24 -86.6359 25 -86.1631
26 -73.0769 27 -72.7407 28 -72.5827 29 -72.2979 30 -72.2728
31 -72.8777 32 -72.7891 33 -73.0369 34 -72.8799 35 -72.5651
36 -72.5506 37 -72.5184 38 -72.9878 39 -72.7126 40 -72.6551
41 -72.9468 42 -72.1620 43 -72.6809 44 -72.5460 45 -72.5127
46 -72.6560 47 -73.0951 48 -73.3237 49 -72.1629 50 -72.7763
51 -72.9056 52 -72.7937 53 -72.7152 54 -72.8411 55 -73.0277
56 -72.8821 57 -65.3230 58 -64.9252 59 -65.0977 60 -64.8028
61 -64.7506 62 -65.2129 63 -64.6116 64 -64.8082 65 -49.9596
66 -50.1595 67 -49.9050 68 -49.9571 69 -50.8535 70 -49.9534
71 -50.1736 72 -30.4367 73 -36.2070 74 -35.7170 75 -36.1177
76 -35.8325 77 -35.6977 78 -36.0564 79 -35.5579 80 -34.4677
81 -34.4190 82 -34.1006 83 -34.3766 84 -34.1421 85 -34.4275
86 -34.3111 87 -34.3500 88 -34.3905 89 -34.2486 90 -34.2485
91 -33.9569 92 -34.2317 93 -34.1708 94 -35.5181
E-fermi : 4.5247 XC(G=0): -9.0595 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2859 2.00000
2 -18.1664 2.00000
3 -18.0218 2.00000
4 -17.7211 2.00000
5 -17.6337 2.00000
6 -17.5800 2.00000
7 -17.4531 2.00000
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61 -5.4993 2.00000
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63 -5.2089 2.00000
64 -4.9919 2.00000
65 -4.9361 2.00000
66 -4.8708 2.00000
67 -4.8081 2.00000
68 -4.7437 2.00000
69 -4.6433 2.00000
70 -4.5041 2.00000
71 -4.4941 2.00000
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73 -4.3360 2.00000
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96 -2.8618 2.00000
97 -2.7739 2.00000
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99 -2.6781 2.00000
100 -2.6470 2.00000
101 -2.5974 2.00000
102 -2.5200 2.00000
103 -2.4597 2.00000
104 -2.4362 2.00000
105 -2.3836 2.00000
106 -2.2884 2.00000
107 -2.2313 2.00000
108 -2.1825 2.00000
109 -2.1162 2.00000
110 -2.0817 2.00000
111 -2.0480 2.00000
112 -1.8922 2.00000
113 -1.8728 2.00000
114 -1.8104 2.00000
115 -1.7778 2.00000
116 -1.7046 2.00000
117 -1.6852 2.00000
118 -1.6265 2.00000
119 -1.5846 2.00000
120 -1.5204 2.00000
121 -1.4683 2.00000
122 -1.4176 2.00000
123 -1.3804 2.00000
124 -1.3110 2.00000
125 -1.2778 2.00000
126 -1.2533 2.00000
127 -1.2298 2.00000
128 -1.1720 2.00000
129 -1.0936 2.00000
130 -1.0419 2.00000
131 -1.0092 2.00000
132 -0.9937 2.00000
133 -0.9701 2.00000
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138 -0.7375 2.00000
139 -0.6946 2.00000
140 -0.6444 2.00000
141 -0.6205 2.00000
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145 -0.4529 2.00000
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148 -0.3468 2.00000
149 -0.3234 2.00000
150 -0.2988 2.00000
151 -0.2822 2.00000
152 -0.2446 2.00000
153 -0.2347 2.00000
154 -0.1673 2.00000
155 -0.1099 2.00000
156 -0.0024 2.00000
157 0.0010 2.00000
158 0.0257 2.00000
159 0.0926 2.00000
160 0.1642 2.00000
161 0.2012 2.00000
162 0.2232 2.00000
163 0.2466 2.00000
164 0.2900 2.00000
165 0.3483 2.00000
166 0.3886 2.00000
167 0.4795 2.00000
168 0.5065 2.00000
169 0.5430 2.00000
170 0.5660 2.00000
171 0.6132 2.00000
172 0.6558 2.00000
173 0.7769 2.00000
174 0.8455 2.00000
175 0.8996 2.00000
176 0.9294 2.00000
177 1.0572 2.00000
178 1.1743 2.00000
179 1.2378 2.00000
180 1.3143 2.00000
181 1.4689 2.00000
182 1.5319 2.00000
183 1.6460 2.00000
184 1.8682 2.00000
185 1.8963 2.00000
186 2.3122 2.00000
187 2.7208 2.00000
188 2.8757 2.00000
189 3.6008 2.00000
190 4.5301 0.95430
191 5.1270 -0.00018
192 5.9186 -0.00000
193 6.1913 -0.00000
194 6.6360 -0.00000
195 7.0595 -0.00000
196 7.0811 -0.00000
197 7.1319 -0.00000
198 7.4077 -0.00000
199 7.5051 -0.00000
200 7.5864 -0.00000
201 7.9364 -0.00000
202 7.9927 -0.00000
203 8.0905 -0.00000
204 8.1814 -0.00000
205 8.2520 -0.00000
206 8.2792 -0.00000
207 8.3809 -0.00000
208 8.4945 -0.00000
209 8.5523 -0.00000
210 8.5897 -0.00000
211 8.7079 -0.00000
212 8.7906 -0.00000
213 8.8306 -0.00000
214 8.9266 -0.00000
215 8.9520 -0.00000
216 8.9940 -0.00000
217 9.0578 -0.00000
218 9.0921 -0.00000
219 9.1513 -0.00000
220 9.2601 -0.00000
221 9.2941 -0.00000
222 9.3980 -0.00000
223 9.4608 -0.00000
224 9.5463 -0.00000
225 9.5528 -0.00000
226 9.6058 -0.00000
227 9.6762 -0.00000
228 9.7093 -0.00000
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230 9.9549 0.00000
231 9.9924 0.00000
232 10.0187 0.00000
233 10.0276 0.00000
234 10.1214 0.00000
235 10.2018 0.00000
236 10.2528 0.00000
237 10.3247 0.00000
238 10.3600 0.00000
239 10.4408 0.00000
240 10.4584 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2655 2.00000
2 -18.1877 2.00000
3 -18.0255 2.00000
4 -17.7016 2.00000
5 -17.6648 2.00000
6 -17.5943 2.00000
7 -17.4135 2.00000
8 -17.3895 2.00000
9 -17.2984 2.00000
10 -17.2601 2.00000
11 -17.1967 2.00000
12 -17.0615 2.00000
13 -17.0142 2.00000
14 -16.9071 2.00000
15 -16.9012 2.00000
16 -16.8097 2.00000
17 -16.7490 2.00000
18 -16.7347 2.00000
19 -16.6926 2.00000
20 -16.6369 2.00000
21 -16.5780 2.00000
22 -16.5378 2.00000
23 -16.4974 2.00000
24 -16.4431 2.00000
25 -16.3807 2.00000
26 -16.2997 2.00000
27 -16.2628 2.00000
28 -16.2459 2.00000
29 -16.1936 2.00000
30 -16.0945 2.00000
31 -15.9057 2.00000
32 -13.9357 2.00000
33 -13.5399 2.00000
34 -13.3963 2.00000
35 -13.2734 2.00000
36 -13.0463 2.00000
37 -12.9771 2.00000
38 -12.7025 2.00000
39 -12.6458 2.00000
40 -10.0066 2.00000
41 -9.9470 2.00000
42 -9.6225 2.00000
43 -9.4784 2.00000
44 -9.2116 2.00000
45 -9.1203 2.00000
46 -8.5198 2.00000
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51 -6.7256 2.00000
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53 -6.5841 2.00000
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56 -6.2245 2.00000
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106 -2.3179 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 0.012 0.014 -0.002 0.022 0.026 -0.004
26.235 36.611 0.016 0.019 -0.003 0.030 0.036 -0.005
0.012 0.016 4.233 -0.002 -0.001 7.892 -0.004 -0.002
0.014 0.019 -0.002 4.226 0.003 -0.004 7.878 0.005
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0.022 0.030 7.892 -0.004 -0.002 14.722 -0.008 -0.003
0.026 0.036 -0.004 7.878 0.005 -0.008 14.696 0.009
-0.004 -0.005 -0.002 0.005 7.885 -0.003 0.009 14.709
total augmentation occupancy for first ion, spin component: 1
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-0.107 0.077 -0.621 -0.070 -1.501 0.222 0.048 0.478
------------------------ 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 -4167.31168 -4105.61891 -3692.92989 320.20606 -373.65624 217.78767
Hartree 2629.08601 2575.18980 2839.22328 -9.71965 -245.80153 54.72084
E(xc) -1641.86079 -1641.47623 -1641.74788 0.24119 -0.51054 0.61272
Local -3729.32641 -3686.70876 -4365.11890 -285.98042 608.98131 -247.40070
n-local -103.73301 -100.76071 -98.77032 13.56727 -2.21131 -1.53075
augment 90.38641 88.95695 86.13658 -2.79378 -0.63172 -1.00412
Kinetic 6449.74836 6397.24355 6397.29939 -44.97878 11.29364 -32.22355
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.3665497 4.2033401 1.4699324 -9.4581082 -2.5363890 -9.0378873
in kB 6.6706456 6.4213152 2.2455712 -14.4488651 -3.8747645 -13.8069064
external PRESSURE = 5.1125107 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
-----------------------------------------------------------------------------------------------
0.418E+02 0.153E+02 0.614E+02 -.412E+02 -.193E+02 -.645E+02 -.688E+00 0.405E+01 0.315E+01 0.296E-02 -.662E-03 0.788E-03
0.369E+02 0.523E+02 -.889E+02 -.408E+02 -.565E+02 0.933E+02 0.387E+01 0.420E+01 -.433E+01 -.408E-03 0.114E-02 0.384E-03
0.360E+02 -.767E+02 -.112E+02 -.418E+02 0.775E+02 0.118E+02 0.587E+01 -.750E+00 -.585E+00 0.103E-02 0.337E-02 0.461E-02
0.339E+02 0.376E+02 -.813E+02 -.363E+02 -.393E+02 0.905E+02 0.238E+01 0.167E+01 -.930E+01 -.162E-02 -.516E-02 0.935E-03
-.279E+02 0.101E+02 0.132E+02 0.277E+02 -.449E+01 -.158E+02 0.155E+00 -.561E+01 0.261E+01 0.163E-02 -.411E-02 0.116E-02
-.150E+02 -.143E+02 -.572E+02 0.206E+02 0.153E+02 0.639E+02 -.561E+01 -.983E+00 -.672E+01 0.278E-02 0.139E-02 -.145E-02
0.104E+02 0.124E+02 -.452E+01 -.139E+02 -.160E+02 0.542E+01 0.350E+01 0.357E+01 -.963E+00 -.156E-02 0.223E-02 -.247E-02
0.568E+01 -.235E+02 -.121E+02 -.119E+02 0.219E+02 0.163E+02 0.625E+01 0.161E+01 -.428E+01 0.195E-02 0.216E-02 0.115E-02
-.320E+01 0.583E+02 -.219E+02 0.988E+01 -.608E+02 0.230E+02 -.669E+01 0.259E+01 -.117E+01 0.335E-02 -.696E-04 0.163E-02
0.621E+01 -.298E+02 0.336E+02 -.485E+01 0.266E+02 -.328E+02 -.131E+01 0.324E+01 -.800E+00 -.378E-02 0.184E-02 -.359E-02
0.543E+02 0.366E+02 -.908E+01 -.561E+02 -.354E+02 0.646E+01 0.180E+01 -.113E+01 0.260E+01 0.313E-02 -.263E-02 -.138E-02
0.494E+02 -.413E+02 0.142E+01 -.511E+02 0.452E+02 0.224E+01 0.170E+01 -.387E+01 -.374E+01 -.608E-03 0.386E-02 0.305E-02
-.913E+01 0.444E+02 0.805E+01 0.693E+01 -.449E+02 -.105E+02 0.215E+01 0.473E+00 0.245E+01 -.264E-02 0.265E-03 0.710E-03
0.133E+01 -.544E+02 0.348E+02 -.264E+01 0.579E+02 -.328E+02 0.133E+01 -.352E+01 -.196E+01 -.133E-02 -.545E-02 -.201E-02
-.636E+02 -.430E+02 -.418E+02 0.612E+02 0.444E+02 0.426E+02 0.237E+01 -.142E+01 -.863E+00 0.200E-02 0.351E-02 0.158E-02
0.560E+01 0.483E+02 -.335E+02 -.872E+01 -.497E+02 0.363E+02 0.315E+01 0.138E+01 -.288E+01 -.303E-02 -.401E-02 0.247E-02
0.216E+02 -.102E+03 -.479E+02 -.222E+02 0.106E+03 0.480E+02 0.559E+00 -.355E+01 -.136E+00 -.151E-02 0.425E-02 -.334E-02
0.538E+01 -.360E+02 0.391E+02 -.226E+01 0.351E+02 -.367E+02 -.316E+01 0.854E+00 -.226E+01 0.332E-02 0.360E-02 -.185E-02
0.103E+03 -.967E+02 -.131E+02 -.104E+03 0.100E+03 0.133E+02 0.115E+01 -.333E+01 -.177E+00 -.182E-02 0.511E-02 0.104E-02
-.230E+02 0.690E+01 -.191E+02 0.275E+02 -.296E+01 0.174E+02 -.460E+01 -.389E+01 0.167E+01 0.373E-02 -.397E-02 -.700E-03
-.278E+02 -.924E+01 -.167E+02 0.241E+02 0.107E+02 0.203E+02 0.357E+01 -.147E+01 -.366E+01 -.388E-02 -.278E-02 -.166E-02
0.476E+02 0.116E+02 0.278E+02 -.463E+02 -.121E+02 -.279E+02 -.129E+01 0.489E+00 0.174E+00 0.361E-02 -.374E-02 -.263E-03
-.614E+02 -.150E+02 -.195E+02 0.589E+02 0.164E+02 0.186E+02 0.247E+01 -.135E+01 0.933E+00 -.334E-02 -.283E-02 -.379E-03
-.405E+02 0.644E+02 0.581E+02 0.441E+02 -.626E+02 -.623E+02 -.370E+01 -.183E+01 0.422E+01 -.559E-03 -.627E-03 0.162E-03
-.269E+02 -.710E+02 -.766E+02 0.273E+02 0.687E+02 0.797E+02 -.349E+00 0.231E+01 -.323E+01 -.203E-02 0.138E-02 0.156E-02
0.370E+02 0.616E+02 0.910E+01 -.371E+02 -.639E+02 -.320E+01 0.116E+00 0.233E+01 -.590E+01 0.192E-03 -.251E-02 0.268E-02
-.633E+02 -.664E+02 0.362E+02 0.812E+02 0.676E+02 -.462E+02 -.179E+02 -.119E+01 0.101E+02 0.368E-02 0.676E-02 0.107E-04
0.120E+02 0.614E+02 0.672E+02 -.258E+01 -.802E+02 -.794E+02 -.941E+01 0.188E+02 0.122E+02 -.472E-02 0.112E-03 0.188E-02
0.827E+00 0.839E+02 -.413E+02 0.152E+02 -.110E+03 0.462E+02 -.161E+02 0.257E+02 -.492E+01 -.285E-02 0.414E-02 0.177E-02
0.194E+01 -.553E+02 0.104E+03 0.199E+02 0.437E+02 -.128E+03 -.219E+02 0.116E+02 0.238E+02 -.374E-02 0.451E-02 0.103E-02
0.799E+02 -.747E+02 0.290E+02 -.106E+03 0.764E+02 -.397E+02 0.266E+02 -.169E+01 0.106E+02 0.193E-02 0.320E-02 -.114E-02
-.153E+02 0.853E+02 0.142E+02 0.248E+02 -.102E+03 -.395E+01 -.955E+01 0.170E+02 -.103E+02 0.653E-02 -.473E-02 0.711E-02
-.824E+01 0.727E+02 0.806E+01 0.145E+02 -.843E+02 -.283E+02 -.627E+01 0.116E+02 0.203E+02 0.193E-02 0.151E-02 -.713E-02
0.154E+03 0.116E+03 -.730E+02 -.178E+03 -.122E+03 0.873E+02 0.249E+02 0.571E+01 -.142E+02 0.376E-02 -.154E-02 -.471E-02
0.603E+02 -.664E+01 -.371E+02 -.843E+02 0.146E+02 0.416E+02 0.240E+02 -.798E+01 -.447E+01 0.117E-02 -.214E-02 0.616E-02
-.400E+02 -.876E+01 0.501E+02 0.336E+02 0.131E+02 -.610E+02 0.650E+01 -.441E+01 0.109E+02 0.538E-02 -.200E-02 0.364E-02
-.787E+02 -.115E+03 -.837E+02 0.903E+02 0.133E+03 0.101E+03 -.116E+02 -.183E+02 -.177E+02 -.352E-03 0.590E-02 0.274E-02
-.270E+02 -.119E+02 0.130E+03 0.300E+02 0.912E+01 -.154E+03 -.298E+01 0.286E+01 0.247E+02 0.544E-02 -.475E-03 -.249E-02
-.862E+02 0.634E+02 -.471E+02 0.100E+03 -.769E+02 0.509E+02 -.139E+02 0.135E+02 -.386E+01 -.723E-02 -.481E-02 0.439E-02
-.532E+02 0.363E+02 0.619E+02 0.666E+02 -.457E+02 -.863E+02 -.135E+02 0.943E+01 0.244E+02 -.402E-02 0.103E-01 0.661E-02
0.479E+02 -.495E+02 0.164E+03 -.540E+02 0.509E+02 -.193E+03 0.606E+01 -.139E+01 0.284E+02 -.996E-03 0.145E-02 -.689E-02
0.968E+02 -.233E+02 0.120E+00 -.117E+03 0.412E+02 -.133E+02 0.204E+02 -.179E+02 0.132E+02 -.321E-02 -.790E-03 -.513E-02
-.745E+02 -.134E+02 -.128E+01 0.810E+02 0.210E+02 -.823E+01 -.652E+01 -.754E+01 0.953E+01 -.442E-02 -.100E-01 0.276E-04
-.477E+02 0.312E+02 0.153E+03 0.607E+02 -.457E+02 -.177E+03 -.130E+02 0.144E+02 0.231E+02 0.277E-03 0.858E-02 -.375E-02
0.180E+02 -.116E+03 -.125E+03 -.250E+02 0.128E+03 0.145E+03 0.703E+01 -.116E+02 -.203E+02 -.674E-02 0.922E-02 0.919E-02
-.271E+02 0.483E+02 0.427E+02 0.259E+02 -.471E+02 -.447E+02 0.113E+01 -.126E+01 0.201E+01 0.110E-02 0.138E-02 -.461E-02
0.125E+03 0.667E+02 -.149E+02 -.146E+03 -.760E+02 0.184E+02 0.209E+02 0.925E+01 -.357E+01 -.601E-03 -.737E-02 -.239E-02
0.575E+02 0.114E+03 -.101E+03 -.600E+02 -.129E+03 0.120E+03 0.250E+01 0.152E+02 -.189E+02 0.567E-02 -.470E-02 -.242E-02
-.818E+02 0.598E+02 0.566E+02 0.945E+02 -.803E+02 -.579E+02 -.127E+02 0.205E+02 0.131E+01 0.641E-03 -.555E-02 -.123E-02
0.105E+03 0.334E+02 0.115E+03 -.112E+03 -.283E+02 -.138E+03 0.644E+01 -.509E+01 0.235E+02 0.511E-02 -.142E-01 -.121E-02
-.263E+02 -.529E+02 -.771E+02 0.299E+02 0.550E+02 0.996E+02 -.360E+01 -.213E+01 -.225E+02 -.251E-02 -.149E-03 0.150E-02
-.148E+03 -.249E+02 -.619E+01 0.170E+03 0.261E+02 0.469E+01 -.216E+02 -.126E+01 0.146E+01 -.199E-02 0.485E-02 -.633E-02
-.407E+02 0.489E+02 0.744E+01 0.564E+02 -.714E+02 -.823E+01 -.157E+02 0.225E+02 0.806E+00 -.568E-02 0.849E-02 -.174E-02
0.366E+02 0.598E+02 0.392E+02 -.509E+02 -.646E+02 -.331E+02 0.143E+02 0.475E+01 -.609E+01 0.189E-02 -.463E-02 -.263E-02
-.523E+02 -.181E+00 -.764E+02 0.719E+02 -.375E+01 0.939E+02 -.197E+02 0.387E+01 -.175E+02 0.332E-02 0.450E-02 -.119E-01
-.404E+02 0.483E+02 -.651E+02 0.435E+02 -.666E+02 0.675E+02 -.317E+01 0.183E+02 -.252E+01 -.342E-02 0.198E-03 0.504E-02
0.454E+02 -.616E+02 0.281E+02 -.415E+02 0.601E+02 -.263E+02 -.401E+01 0.150E+01 -.172E+01 0.274E-02 0.509E-03 0.369E-02
-.140E+02 0.423E+02 -.703E+01 0.105E+02 -.511E+02 0.746E+01 0.348E+01 0.888E+01 -.413E+00 -.326E-02 -.801E-02 -.167E-03
0.509E+02 0.585E+02 0.168E+01 -.548E+02 -.547E+02 0.366E+01 0.381E+01 -.375E+01 -.534E+01 0.593E-02 -.357E-02 -.735E-02
-.117E+03 -.926E+01 -.747E+02 0.118E+03 0.188E+02 0.929E+02 -.116E+01 -.955E+01 -.182E+02 -.510E-02 -.175E-02 0.333E-02
-.166E+02 -.795E+01 -.490E+02 0.140E+02 0.881E+01 0.432E+02 0.256E+01 -.873E+00 0.591E+01 0.687E-03 0.763E-02 -.488E-02
-.727E+02 -.673E+02 -.582E+02 0.727E+02 0.615E+02 0.668E+02 0.538E-02 0.572E+01 -.861E+01 -.395E-03 0.898E-03 0.477E-02
0.262E+02 -.418E+01 0.158E+02 -.224E+02 0.920E+00 -.144E+02 -.376E+01 0.326E+01 -.144E+01 -.333E-02 0.567E-02 -.233E-02
-.259E+02 -.474E+02 -.631E+02 0.448E+02 0.351E+02 0.719E+02 -.188E+02 0.123E+02 -.876E+01 0.310E-02 -.185E-02 -.102E-01
-.612E+01 0.260E+02 -.359E+01 0.288E+01 -.263E+02 0.650E+01 0.322E+01 0.283E+00 -.291E+01 0.146E-02 -.413E-02 0.110E-02
0.121E+02 -.243E+02 0.224E+02 -.174E+02 0.220E+02 -.253E+02 0.530E+01 0.232E+01 0.284E+01 -.549E-03 -.367E-02 -.331E-03
0.591E+02 -.569E+02 -.356E+02 -.594E+02 0.562E+02 0.353E+02 0.271E+00 0.672E+00 0.311E+00 0.827E-03 0.305E-02 0.973E-02
0.477E+01 0.224E+02 -.533E+00 -.213E+01 -.230E+02 -.523E+00 -.265E+01 0.592E+00 0.112E+01 -.399E-02 -.116E-02 -.216E-02
0.345E+02 -.453E+02 0.733E+02 -.319E+02 0.458E+02 -.776E+02 -.253E+01 -.513E+00 0.427E+01 -.779E-03 -.346E-02 -.485E-02
-.304E+02 -.354E+02 -.526E+00 0.314E+02 0.340E+02 -.176E+01 -.938E+00 0.137E+01 0.235E+01 0.688E-03 -.522E-02 -.129E-02
-.134E+02 0.507E+02 0.211E+02 0.119E+02 -.483E+02 -.211E+02 0.150E+01 -.237E+01 0.351E-01 0.378E-03 0.643E-03 0.117E-02
-.227E+02 -.341E+02 0.292E+01 0.248E+02 0.362E+02 -.310E+01 -.196E+01 -.207E+01 0.181E+00 -.456E-03 0.275E-02 -.420E-02
0.448E+02 -.339E+02 0.888E+01 -.512E+02 0.369E+02 -.960E+01 0.635E+01 -.304E+01 0.694E+00 0.828E-04 -.298E-03 0.426E-03
-.283E+02 -.388E+02 -.815E+00 0.311E+02 0.450E+02 0.417E+00 -.277E+01 -.617E+01 0.388E+00 -.788E-03 -.108E-02 0.378E-03
0.163E+02 0.592E+02 0.354E+02 -.160E+02 -.650E+02 -.397E+02 -.300E+00 0.571E+01 0.419E+01 0.380E-03 -.185E-03 -.159E-03
-.617E+02 0.230E+02 0.251E+02 0.673E+02 -.248E+02 -.285E+02 -.568E+01 0.175E+01 0.353E+01 0.181E-03 -.113E-02 -.376E-03
0.474E+01 0.900E+01 -.542E+02 -.650E+01 -.101E+02 0.610E+02 0.174E+01 0.113E+01 -.681E+01 0.473E-03 0.136E-02 -.658E-03
-.137E+02 -.599E+02 0.339E+02 0.138E+02 0.650E+02 -.387E+02 -.561E-01 -.501E+01 0.474E+01 -.109E-04 0.133E-02 0.760E-03
0.420E+02 -.314E+02 0.947E+01 -.466E+02 0.367E+02 -.884E+01 0.467E+01 -.527E+01 -.593E+00 -.502E-03 0.817E-03 -.558E-03
-.876E+01 0.205E+02 0.402E+02 0.954E+01 -.222E+02 -.452E+02 -.762E+00 0.172E+01 0.497E+01 0.333E-03 -.108E-02 0.716E-04
0.364E+01 -.386E+02 -.218E+02 -.268E+01 0.417E+02 0.257E+02 -.944E+00 -.317E+01 -.397E+01 -.418E-03 -.423E-04 -.278E-03
0.232E+02 -.165E+02 0.164E+02 -.264E+02 0.197E+02 -.195E+02 0.319E+01 -.330E+01 0.317E+01 -.774E-03 0.113E-02 0.918E-03
0.315E+02 -.100E+02 0.198E+02 -.358E+02 0.127E+02 -.219E+02 0.431E+01 -.260E+01 0.209E+01 -.775E-04 -.444E-03 -.220E-03
0.961E+01 -.318E+02 0.825E+01 -.842E+01 0.374E+02 -.798E+01 -.120E+01 -.561E+01 -.290E+00 0.371E-03 -.103E-02 -.836E-03
-.143E+02 -.789E+01 -.372E+02 0.163E+02 0.859E+01 0.422E+02 -.197E+01 -.679E+00 -.500E+01 0.961E-04 -.961E-03 -.109E-03
-.361E+02 0.182E+02 -.142E+02 0.406E+02 -.200E+02 0.165E+02 -.452E+01 0.184E+01 -.233E+01 -.482E-03 0.361E-03 0.327E-03
-.289E+02 -.192E+02 -.102E+02 0.333E+02 0.223E+02 0.115E+02 -.440E+01 -.305E+01 -.128E+01 0.279E-04 -.496E-03 0.437E-03
-.380E+02 0.177E+02 0.110E+02 0.427E+02 -.195E+02 -.116E+02 -.473E+01 0.174E+01 0.631E+00 -.980E-03 -.684E-03 0.267E-03
0.177E+02 -.117E+02 -.420E+02 -.192E+02 0.119E+02 0.470E+02 0.149E+01 -.269E+00 -.510E+01 -.644E-05 0.110E-02 0.749E-03
0.111E+02 0.326E+02 -.188E+02 -.129E+02 -.370E+02 0.217E+02 0.181E+01 0.439E+01 -.289E+01 -.839E-03 -.110E-02 -.150E-05
0.445E+02 -.810E+01 0.336E+02 -.488E+02 0.766E+01 -.366E+02 0.426E+01 0.441E+00 0.304E+01 0.381E-03 -.264E-03 -.995E-05
-.811E+00 -.467E+02 0.148E+02 -.135E+01 0.516E+02 -.164E+02 0.215E+01 -.488E+01 0.165E+01 0.403E-03 -.446E-03 -.359E-03
0.150E+02 0.390E+02 0.243E+02 -.169E+02 -.429E+02 -.274E+02 0.188E+01 0.403E+01 0.304E+01 -.296E-03 0.985E-03 0.724E-03
0.218E+02 -.594E+02 -.453E+02 -.236E+02 0.649E+02 0.493E+02 0.176E+01 -.547E+01 -.395E+01 0.221E-03 -.649E-04 -.613E-03
-----------------------------------------------------------------------------------------------
0.526E+02 -.131E+03 -.279E+02 -.139E-12 -.327E-12 -.107E-12 -.527E+02 0.131E+03 0.279E+02 -.733E-02 -.630E-02 -.229E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.08513 6.60457 8.47783 -0.007751 0.044382 0.028633
7.98644 5.56496 8.30859 -0.031163 -0.009242 0.031080
3.66468 4.53857 -0.04405 0.006395 -0.039650 -0.026294
2.06552 8.22324 2.54122 -0.032511 -0.035606 -0.042418
6.89970 8.36264 0.32849 -0.055177 -0.029251 0.031979
6.24213 5.49524 6.81718 -0.025336 -0.010375 -0.063221
2.18207 1.28879 5.16797 -0.026224 0.011050 -0.059660
5.36487 4.63127 2.56556 0.075750 -0.000360 -0.033268
5.43808 1.04133 9.46149 -0.002044 0.015096 -0.008917
0.16021 4.83649 5.46280 0.043653 0.034853 -0.013431
4.42766 0.08590 6.91570 0.019902 0.032942 -0.029209
2.22635 2.52720 9.90538 0.017123 -0.014440 -0.078930
9.96341 1.22094 9.00227 -0.040372 0.020443 -0.017655
8.65100 8.81606 4.21858 0.023637 0.016541 0.011990
5.93069 1.69362 2.17811 -0.035257 0.019343 -0.018832
9.94832 6.97551 0.60208 0.024391 0.050118 -0.014589
8.76995 3.54025 7.48313 0.001586 -0.007674 0.000960
6.14202 2.56545 7.07343 -0.036539 -0.014889 0.058759
1.34287 2.13057 2.40651 0.057838 -0.081768 0.018130
5.84114 8.15495 5.41656 -0.051660 0.037911 -0.013118
0.25162 9.57345 6.55833 -0.046933 0.015716 -0.009999
4.98878 8.99489 2.64696 -0.020612 0.007812 0.028251
0.23050 6.97158 7.68921 0.016502 0.009739 -0.010651
8.37929 5.83968 3.13819 -0.073409 -0.004079 0.001834
9.19707 1.26205 1.87306 0.061124 -0.060244 -0.039779
5.96894 7.38777 9.55329 0.019395 0.029225 0.002301
4.98707 4.60908 0.93642 0.020177 0.018614 0.062961
2.03094 1.11478 3.54430 0.000330 -0.009445 0.050588
2.26157 1.61177 1.10539 -0.015676 -0.048072 0.001343
3.66121 3.07621 9.24419 -0.046446 0.040543 0.025469
5.49487 4.01720 6.67185 0.018606 0.002940 -0.008148
6.15166 8.25179 1.79051 0.034239 -0.025939 -0.048007
6.18676 6.56591 5.55093 0.006947 -0.060892 0.001927
4.21567 0.39633 8.51429 0.020331 0.000393 0.058309
5.06477 1.55225 0.79223 -0.033875 -0.015385 -0.015975
8.35570 7.43969 3.41955 0.022082 -0.089083 -0.033393
6.12261 2.32259 8.68133 -0.003040 -0.010282 -0.025438
5.41804 1.28977 6.36424 0.031961 0.045682 -0.002612
0.45074 6.51674 9.27626 0.018105 0.012047 -0.015246
1.38829 1.63301 8.82142 -0.029808 0.030281 0.052309
1.37682 4.40554 4.46940 -0.067021 -0.005626 0.072803
8.75695 6.95613 7.54701 0.058676 0.029119 0.021445
1.08157 7.82318 1.25754 -0.034188 0.016485 0.027518
7.70236 2.57687 6.61963 0.037410 -0.016633 -0.013648
9.18412 2.65787 8.81771 0.016450 -0.064217 0.012944
6.86962 5.28249 2.80524 -0.030301 0.012276 0.008987
4.81759 8.30935 4.13639 0.041417 -0.022842 0.006799
5.03322 8.68428 6.79701 0.015547 -0.034509 0.009537
9.86348 8.61287 5.31824 0.009770 -0.042779 -0.012821
3.53100 8.81285 1.90987 -0.001731 0.004033 0.005569
5.57772 0.32197 2.98963 -0.008288 0.011446 -0.005492
0.78600 5.91709 6.54060 -0.018343 0.003183 -0.044693
10.01373 3.53267 6.39539 0.015233 -0.030079 0.014007
9.03419 5.19264 4.52942 -0.056972 0.025129 -0.019352
2.85800 2.78232 5.42300 -0.030941 -0.054828 -0.049281
9.65254 0.67639 0.37205 0.012219 -0.005834 -0.033352
3.67852 5.98205 9.17755 -0.058710 0.032237 0.038233
8.60737 8.05794 0.40308 0.010106 0.034216 0.020395
3.17631 0.04011 5.78147 -0.064865 0.043748 -0.002538
1.19952 8.40478 7.43369 -0.016214 0.014379 -0.020404
5.34220 2.99902 3.09110 0.011456 0.001805 0.023196
7.61666 1.95766 1.74929 -0.034543 0.012700 0.001224
0.72340 0.94850 5.94005 0.069642 0.006693 -0.025825
3.71343 5.02730 4.76955 0.039521 -0.023613 0.013974
6.76209 9.95137 9.58790 -0.014921 -0.008999 -0.007556
9.34259 0.01860 3.20020 0.017066 0.010929 0.022488
1.88850 4.23460 0.39928 -0.001013 -0.028032 0.076339
9.24964 10.11656 7.86186 -0.013216 0.051905 0.059228
3.94553 5.51009 3.39859 0.046256 -0.002476 -0.024076
7.21960 9.30749 5.24023 -0.004623 0.005910 0.063696
9.50211 5.52041 1.68930 -0.048461 -0.001549 0.071936
2.64664 4.02913 4.89471 0.074857 0.014969 -0.000333
2.76052 6.41800 9.06085 -0.027487 -0.039214 -0.026421
9.02367 9.00293 0.33707 0.017725 0.027735 -0.008920
3.21852 9.37457 5.18057 0.006913 -0.041343 -0.057767
2.02890 8.12578 6.89862 0.002466 -0.003883 0.068259
5.10029 2.83635 4.06958 -0.016207 0.004498 -0.007321
7.61837 2.70729 1.04345 0.021080 0.036916 -0.031074
0.03202 1.69687 6.02927 0.067291 0.022578 0.039232
6.91399 9.59736 8.55779 0.024885 0.013250 -0.026683
9.52635 0.71003 4.05256 0.012059 0.015870 -0.022312
1.27288 4.88974 9.93558 0.025966 -0.058158 0.080069
8.37829 0.47138 7.44155 0.003670 0.032526 -0.017667
4.16936 6.57603 3.44087 -0.020798 -0.014831 -0.022749
7.61273 9.44429 6.25300 -0.006015 0.023433 -0.007617
0.26660 5.15709 2.15712 0.019327 0.017448 -0.001688
7.63795 0.39612 9.83616 -0.036006 0.028949 -0.012350
0.21262 9.79300 3.04026 -0.008856 -0.024867 -0.029718
1.57873 4.27384 1.45128 0.030313 -0.042597 -0.068662
8.90102 9.25845 8.44060 -0.003479 -0.029964 -0.004120
3.05194 5.40818 2.74812 -0.011909 0.003340 -0.032218
6.79388 0.10031 4.91422 -0.011392 0.035908 0.017854
9.11619 4.69178 1.07628 0.006432 0.061266 -0.034515
3.43397 5.83245 5.33865 0.006506 0.013004 0.057409
-----------------------------------------------------------------------------------
total drift: -0.016394 -0.046970 0.029656
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.8715803023 eV
energy without entropy= -629.8159973706 energy(sigma->0) = -629.85305266
d Force = 0.1024039E-01[ 0.329E-02, 0.172E-01] d Energy = 0.1030959E-01-0.692E-04
d Force = 0.4372903E+01[ 0.441E+01, 0.433E+01] d Ewald = 0.4372958E+01-0.549E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.010310 1 .order -0.010240 -0.017188 -0.003293
(g-gl).g = 0.288E-01 g.g = 0.281E-01 gl.gl = 0.285E-01
g(Force) = 0.281E-01 g(Stress)= 0.000E+00 ortho = 0.566E-03
gamma = 1.01119
trial = 0.59955
opt step = 0.73659 (harmonic = 0.74162) maximal distance =0.03597297
next E = -629.871957 (d E = -0.01069)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 1) ---------------------------------------
eigenvalue-minimisations : 3856
total energy-change (2. order) : 0.3733194E-03 (-0.5113951E-01)
number of electron 379.0000059 magnetization
augmentation part 18.6663142 magnetization
free energy = -0.629871212818E+03 energy without entropy= -0.629815628206E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 2) ---------------------------------------
eigenvalue-minimisations : 4424
total energy-change (2. order) :-0.9035517E-03 (-0.1051501E-02)
number of electron 379.0000059 magnetization
augmentation part 18.6661925 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8900
0.8900
free energy = -0.629872116369E+03 energy without entropy= -0.629816534878E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 3) ---------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) : 0.7550159E-04 (-0.2071704E-04)
number of electron 379.0000059 magnetization
augmentation part 18.6660438 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5179
0.9993 2.0365
free energy = -0.629872040868E+03 energy without entropy= -0.629816463167E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 4) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) : 0.3018313E-04 (-0.1818277E-04)
number of electron 379.0000059 magnetization
augmentation part 18.6658678 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3252
2.2007 0.8874 0.8874
free energy = -0.629872010685E+03 energy without entropy= -0.629816438065E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 5) ---------------------------------------
eigenvalue-minimisations : 3712
total energy-change (2. order) :-0.1730321E-05 (-0.4687589E-05)
number of electron 379.0000059 magnetization
augmentation part 18.6658678 magnetization
free energy = -0.629872012415E+03 energy without entropy= -0.629816440228E+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 -86.7238 2 -84.7502 3 -86.4502 4 -86.1262 5 -86.5109
6 -86.2580 7 -86.3550 8 -86.2655 9 -86.4719 10 -86.9871
11 -87.0410 12 -86.2582 13 -86.4784 14 -85.8644 15 -86.5693
16 -86.5747 17 -86.1680 18 -86.7515 19 -85.8134 20 -86.7643
21 -85.8583 22 -87.0905 23 -86.6798 24 -86.6453 25 -86.1620
26 -73.0799 27 -72.7414 28 -72.5801 29 -72.2942 30 -72.2674
31 -72.8772 32 -72.7888 33 -73.0415 34 -72.8761 35 -72.5659
36 -72.5578 37 -72.5161 38 -72.9828 39 -72.7140 40 -72.6517
41 -72.9486 42 -72.1649 43 -72.6798 44 -72.5468 45 -72.5065
46 -72.6608 47 -73.0915 48 -73.3231 49 -72.1624 50 -72.7709
51 -72.9023 52 -72.7936 53 -72.7164 54 -72.8504 55 -73.0231
56 -72.8787 57 -65.3255 58 -64.9289 59 -65.0918 60 -64.8005
61 -64.7537 62 -65.2149 63 -64.6097 64 -64.8117 65 -49.9616
66 -50.1577 67 -49.9070 68 -49.9566 69 -50.8549 70 -49.9538
71 -50.1776 72 -30.4359 73 -36.2057 74 -35.7201 75 -36.1209
76 -35.8246 77 -35.7005 78 -36.0557 79 -35.5559 80 -34.4701
81 -34.4147 82 -34.1044 83 -34.3772 84 -34.1429 85 -34.4263
86 -34.3151 87 -34.3511 88 -34.3867 89 -34.2472 90 -34.2520
91 -33.9643 92 -34.2314 93 -34.1762 94 -35.5193
E-fermi : 4.5263 XC(G=0): -9.0596 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2842 2.00000
2 -18.1659 2.00000
3 -18.0188 2.00000
4 -17.7195 2.00000
5 -17.6328 2.00000
6 -17.5773 2.00000
7 -17.4522 2.00000
8 -17.3923 2.00000
9 -17.3153 2.00000
10 -17.2644 2.00000
11 -17.1711 2.00000
12 -17.0496 2.00000
13 -17.0209 2.00000
14 -16.9332 2.00000
15 -16.8672 2.00000
16 -16.8155 2.00000
17 -16.7524 2.00000
18 -16.7309 2.00000
19 -16.6911 2.00000
20 -16.6247 2.00000
21 -16.5804 2.00000
22 -16.5568 2.00000
23 -16.5128 2.00000
24 -16.4077 2.00000
25 -16.3614 2.00000
26 -16.3124 2.00000
27 -16.2671 2.00000
28 -16.2384 2.00000
29 -16.2092 2.00000
30 -16.0873 2.00000
31 -15.9076 2.00000
32 -13.9395 2.00000
33 -13.5358 2.00000
34 -13.4034 2.00000
35 -13.2759 2.00000
36 -13.0437 2.00000
37 -12.9716 2.00000
38 -12.7073 2.00000
39 -12.6434 2.00000
40 -10.0013 2.00000
41 -9.9444 2.00000
42 -9.6290 2.00000
43 -9.4834 2.00000
44 -9.2341 2.00000
45 -9.1007 2.00000
46 -8.5315 2.00000
47 -7.5776 2.00000
48 -7.3128 2.00000
49 -7.0540 2.00000
50 -6.8416 2.00000
51 -6.7335 2.00000
52 -6.6518 2.00000
53 -6.6284 2.00000
54 -6.4965 2.00000
55 -6.3746 2.00000
56 -6.2789 2.00000
57 -6.0684 2.00000
58 -5.8068 2.00000
59 -5.7545 2.00000
60 -5.6122 2.00000
61 -5.4985 2.00000
62 -5.4386 2.00000
63 -5.2085 2.00000
64 -4.9925 2.00000
65 -4.9375 2.00000
66 -4.8702 2.00000
67 -4.8085 2.00000
68 -4.7438 2.00000
69 -4.6424 2.00000
70 -4.5035 2.00000
71 -4.4923 2.00000
72 -4.4314 2.00000
73 -4.3366 2.00000
74 -4.2763 2.00000
75 -4.1773 2.00000
76 -4.1248 2.00000
77 -4.0126 2.00000
78 -3.9158 2.00000
79 -3.8453 2.00000
80 -3.7909 2.00000
81 -3.7643 2.00000
82 -3.6985 2.00000
83 -3.6330 2.00000
84 -3.5921 2.00000
85 -3.5418 2.00000
86 -3.5008 2.00000
87 -3.4249 2.00000
88 -3.3787 2.00000
89 -3.3466 2.00000
90 -3.2975 2.00000
91 -3.1927 2.00000
92 -3.0938 2.00000
93 -3.0865 2.00000
94 -2.9629 2.00000
95 -2.9158 2.00000
96 -2.8615 2.00000
97 -2.7739 2.00000
98 -2.7190 2.00000
99 -2.6787 2.00000
100 -2.6470 2.00000
101 -2.5958 2.00000
102 -2.5183 2.00000
103 -2.4613 2.00000
104 -2.4362 2.00000
105 -2.3826 2.00000
106 -2.2877 2.00000
107 -2.2315 2.00000
108 -2.1823 2.00000
109 -2.1163 2.00000
110 -2.0804 2.00000
111 -2.0466 2.00000
112 -1.8933 2.00000
113 -1.8739 2.00000
114 -1.8119 2.00000
115 -1.7777 2.00000
116 -1.7057 2.00000
117 -1.6861 2.00000
118 -1.6248 2.00000
119 -1.5846 2.00000
120 -1.5198 2.00000
121 -1.4684 2.00000
122 -1.4161 2.00000
123 -1.3785 2.00000
124 -1.3105 2.00000
125 -1.2783 2.00000
126 -1.2525 2.00000
127 -1.2289 2.00000
128 -1.1714 2.00000
129 -1.0939 2.00000
130 -1.0428 2.00000
131 -1.0089 2.00000
132 -0.9928 2.00000
133 -0.9695 2.00000
134 -0.9126 2.00000
135 -0.8540 2.00000
136 -0.7898 2.00000
137 -0.7473 2.00000
138 -0.7363 2.00000
139 -0.6932 2.00000
140 -0.6437 2.00000
141 -0.6204 2.00000
142 -0.5451 2.00000
143 -0.5093 2.00000
144 -0.4915 2.00000
145 -0.4523 2.00000
146 -0.4281 2.00000
147 -0.4044 2.00000
148 -0.3474 2.00000
149 -0.3223 2.00000
150 -0.2989 2.00000
151 -0.2809 2.00000
152 -0.2429 2.00000
153 -0.2347 2.00000
154 -0.1686 2.00000
155 -0.1088 2.00000
156 -0.0020 2.00000
157 0.0017 2.00000
158 0.0272 2.00000
159 0.0907 2.00000
160 0.1655 2.00000
161 0.2006 2.00000
162 0.2231 2.00000
163 0.2481 2.00000
164 0.2894 2.00000
165 0.3486 2.00000
166 0.3880 2.00000
167 0.4792 2.00000
168 0.5051 2.00000
169 0.5442 2.00000
170 0.5632 2.00000
171 0.6114 2.00000
172 0.6539 2.00000
173 0.7768 2.00000
174 0.8457 2.00000
175 0.8972 2.00000
176 0.9271 2.00000
177 1.0582 2.00000
178 1.1757 2.00000
179 1.2376 2.00000
180 1.3131 2.00000
181 1.4694 2.00000
182 1.5306 2.00000
183 1.6466 2.00000
184 1.8664 2.00000
185 1.8974 2.00000
186 2.3119 2.00000
187 2.7183 2.00000
188 2.8727 2.00000
189 3.5991 2.00000
190 4.5317 0.95436
191 5.1261 -0.00019
192 5.9183 -0.00000
193 6.1899 -0.00000
194 6.6347 -0.00000
195 7.0574 -0.00000
196 7.0814 -0.00000
197 7.1321 -0.00000
198 7.4088 -0.00000
199 7.5052 -0.00000
200 7.5873 -0.00000
201 7.9353 -0.00000
202 7.9921 -0.00000
203 8.0891 -0.00000
204 8.1822 -0.00000
205 8.2519 -0.00000
206 8.2785 -0.00000
207 8.3803 -0.00000
208 8.4936 -0.00000
209 8.5519 -0.00000
210 8.5890 -0.00000
211 8.7065 -0.00000
212 8.7895 -0.00000
213 8.8306 -0.00000
214 8.9248 -0.00000
215 8.9523 -0.00000
216 8.9935 -0.00000
217 9.0576 -0.00000
218 9.0907 -0.00000
219 9.1504 -0.00000
220 9.2607 -0.00000
221 9.2934 -0.00000
222 9.3975 -0.00000
223 9.4613 -0.00000
224 9.5466 -0.00000
225 9.5530 -0.00000
226 9.6056 -0.00000
227 9.6771 -0.00000
228 9.7088 -0.00000
229 9.8560 0.00000
230 9.9546 0.00000
231 9.9912 0.00000
232 10.0181 0.00000
233 10.0266 0.00000
234 10.1211 0.00000
235 10.2018 0.00000
236 10.2529 0.00000
237 10.3232 0.00000
238 10.3597 0.00000
239 10.4398 0.00000
240 10.4583 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2637 2.00000
2 -18.1875 2.00000
3 -18.0225 2.00000
4 -17.6995 2.00000
5 -17.6636 2.00000
6 -17.5929 2.00000
7 -17.4132 2.00000
8 -17.3906 2.00000
9 -17.3016 2.00000
10 -17.2606 2.00000
11 -17.1961 2.00000
12 -17.0615 2.00000
13 -17.0128 2.00000
14 -16.9062 2.00000
15 -16.9003 2.00000
16 -16.8076 2.00000
17 -16.7479 2.00000
18 -16.7333 2.00000
19 -16.6909 2.00000
20 -16.6386 2.00000
21 -16.5757 2.00000
22 -16.5352 2.00000
23 -16.4972 2.00000
24 -16.4405 2.00000
25 -16.3791 2.00000
26 -16.2998 2.00000
27 -16.2611 2.00000
28 -16.2474 2.00000
29 -16.1912 2.00000
30 -16.0907 2.00000
31 -15.9083 2.00000
32 -13.9406 2.00000
33 -13.5353 2.00000
34 -13.3993 2.00000
35 -13.2754 2.00000
36 -13.0511 2.00000
37 -12.9720 2.00000
38 -12.7065 2.00000
39 -12.6430 2.00000
40 -10.0052 2.00000
41 -9.9467 2.00000
42 -9.6275 2.00000
43 -9.4780 2.00000
44 -9.2118 2.00000
45 -9.1240 2.00000
46 -8.5227 2.00000
47 -7.5212 2.00000
48 -7.3337 2.00000
49 -7.0927 2.00000
50 -6.8806 2.00000
51 -6.7250 2.00000
52 -6.6726 2.00000
53 -6.5823 2.00000
54 -6.4354 2.00000
55 -6.3300 2.00000
56 -6.2237 2.00000
57 -6.1934 2.00000
58 -5.9347 2.00000
59 -5.7739 2.00000
60 -5.6368 2.00000
61 -5.4161 2.00000
62 -5.3619 2.00000
63 -5.3374 2.00000
64 -5.0600 2.00000
65 -4.9264 2.00000
66 -4.8960 2.00000
67 -4.7401 2.00000
68 -4.6674 2.00000
69 -4.6114 2.00000
70 -4.5646 2.00000
71 -4.4713 2.00000
72 -4.3846 2.00000
73 -4.3233 2.00000
74 -4.2285 2.00000
75 -4.1204 2.00000
76 -4.0986 2.00000
77 -4.0678 2.00000
78 -3.9283 2.00000
79 -3.8951 2.00000
80 -3.7805 2.00000
81 -3.7087 2.00000
82 -3.6951 2.00000
83 -3.6404 2.00000
84 -3.6129 2.00000
85 -3.5230 2.00000
86 -3.5028 2.00000
87 -3.4311 2.00000
88 -3.4047 2.00000
89 -3.3284 2.00000
90 -3.2830 2.00000
91 -3.1983 2.00000
92 -3.1217 2.00000
93 -3.0538 2.00000
94 -3.0217 2.00000
95 -2.9161 2.00000
96 -2.8822 2.00000
97 -2.8107 2.00000
98 -2.7787 2.00000
99 -2.6708 2.00000
100 -2.5852 2.00000
101 -2.5374 2.00000
102 -2.4925 2.00000
103 -2.4526 2.00000
104 -2.4224 2.00000
105 -2.3912 2.00000
106 -2.3181 2.00000
107 -2.2638 2.00000
108 -2.1684 2.00000
109 -2.0689 2.00000
110 -2.0332 2.00000
111 -2.0077 2.00000
112 -1.8757 2.00000
113 -1.8678 2.00000
114 -1.8126 2.00000
115 -1.7885 2.00000
116 -1.7387 2.00000
117 -1.6730 2.00000
118 -1.6608 2.00000
119 -1.5748 2.00000
120 -1.5625 2.00000
121 -1.5360 2.00000
122 -1.4180 2.00000
123 -1.3613 2.00000
124 -1.3349 2.00000
125 -1.3073 2.00000
126 -1.2433 2.00000
127 -1.1973 2.00000
128 -1.1550 2.00000
129 -1.1102 2.00000
130 -1.0566 2.00000
131 -1.0201 2.00000
132 -0.9973 2.00000
133 -0.9621 2.00000
134 -0.8897 2.00000
135 -0.8229 2.00000
136 -0.7796 2.00000
137 -0.7603 2.00000
138 -0.7330 2.00000
139 -0.6819 2.00000
140 -0.6570 2.00000
141 -0.6338 2.00000
142 -0.6030 2.00000
143 -0.5267 2.00000
144 -0.5218 2.00000
145 -0.4387 2.00000
146 -0.4317 2.00000
147 -0.3875 2.00000
148 -0.3507 2.00000
149 -0.3117 2.00000
150 -0.2999 2.00000
151 -0.2597 2.00000
152 -0.2482 2.00000
153 -0.2108 2.00000
154 -0.1703 2.00000
155 -0.0769 2.00000
156 -0.0190 2.00000
157 0.0019 2.00000
158 0.0134 2.00000
159 0.0756 2.00000
160 0.0924 2.00000
161 0.1762 2.00000
162 0.2299 2.00000
163 0.2341 2.00000
164 0.3206 2.00000
165 0.3661 2.00000
166 0.4048 2.00000
167 0.4317 2.00000
168 0.5107 2.00000
169 0.5240 2.00000
170 0.5840 2.00000
171 0.6509 2.00000
172 0.6683 2.00000
173 0.7645 2.00000
174 0.8085 2.00000
175 0.8811 2.00000
176 0.9492 2.00000
177 1.1236 2.00000
178 1.1367 2.00000
179 1.2367 2.00000
180 1.2888 2.00000
181 1.5112 2.00000
182 1.5784 2.00000
183 1.6392 2.00000
184 1.8767 2.00000
185 1.9053 2.00000
186 2.3408 2.00000
187 2.7755 2.00000
188 2.8260 2.00000
189 3.6100 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 26.236 0.011 0.014 -0.002 0.022 0.026 -0.004
26.236 36.612 0.016 0.019 -0.003 0.030 0.036 -0.005
0.011 0.016 4.233 -0.002 -0.001 7.892 -0.004 -0.002
0.014 0.019 -0.002 4.226 0.003 -0.004 7.878 0.005
-0.002 -0.003 -0.001 0.003 4.230 -0.002 0.005 7.885
0.022 0.030 7.892 -0.004 -0.002 14.722 -0.008 -0.003
0.026 0.036 -0.004 7.878 0.005 -0.008 14.696 0.009
-0.004 -0.005 -0.002 0.005 7.885 -0.003 0.009 14.710
total augmentation occupancy for first ion, spin component: 1
9.004 -4.451 0.367 2.993 0.163 -0.175 -1.080 -0.107
-4.451 2.543 -0.381 -2.141 -0.109 0.157 0.676 0.077
0.367 -0.381 2.855 1.268 1.739 -0.848 -0.415 -0.622
2.993 -2.141 1.268 4.501 -0.077 -0.424 -1.259 -0.070
0.163 -0.109 1.739 -0.077 4.919 -0.622 -0.071 -1.503
-0.175 0.157 -0.848 -0.424 -0.622 0.264 0.141 0.222
-1.080 0.676 -0.415 -1.259 -0.071 0.141 0.387 0.048
-0.107 0.077 -0.622 -0.070 -1.503 0.222 0.048 0.478
------------------------ 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 -4168.40863 -4105.72454 -3692.73866 320.17825 -373.27655 217.58914
Hartree 2628.04398 2574.93978 2839.56126 -9.56043 -245.62043 54.69758
E(xc) -1641.84962 -1641.46453 -1641.73711 0.24330 -0.51156 0.61420
Local -3727.18688 -3686.26732 -4365.76133 -286.13313 608.47314 -247.11436
n-local -103.70777 -100.75585 -98.77341 13.52291 -2.19696 -1.56275
augment 90.37736 88.94780 86.12963 -2.79184 -0.63530 -1.00126
Kinetic 6449.63965 6397.14532 6397.36175 -44.97994 11.25319 -32.24371
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.2857561 4.1983202 1.4197900 -9.5208825 -2.5144598 -9.0211707
in kB 6.5472197 6.4136465 2.1689702 -14.5447635 -3.8412639 -13.7813689
external PRESSURE = 5.0432788 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
-----------------------------------------------------------------------------------------------
0.418E+02 0.152E+02 0.615E+02 -.411E+02 -.192E+02 -.646E+02 -.674E+00 0.404E+01 0.312E+01 0.157E-02 -.335E-03 0.747E-03
0.369E+02 0.524E+02 -.888E+02 -.408E+02 -.566E+02 0.932E+02 0.388E+01 0.420E+01 -.433E+01 0.106E-03 0.167E-02 0.895E-05
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-----------------------------------------------------------------------------------------------
0.526E+02 -.131E+03 -.284E+02 -.231E-12 0.426E-13 0.114E-12 -.526E+02 0.131E+03 0.284E+02 -.154E-01 -.192E-02 -.928E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.08439 6.60516 8.47850 -0.000340 0.040037 0.011438
7.98551 5.56648 8.30822 -0.031196 -0.009117 0.029408
3.66423 4.53934 -0.04370 0.008711 -0.070662 -0.042790
2.06527 8.22172 2.54067 -0.024246 -0.029211 -0.053736
6.90016 8.36257 0.32844 -0.076902 -0.032371 0.046289
6.24101 5.49597 6.81681 -0.030569 -0.022965 -0.058371
2.18239 1.28868 5.16768 -0.015257 0.008836 -0.049722
5.36500 4.63143 2.56425 0.076788 0.003923 -0.043490
5.43807 1.04077 9.46173 -0.015898 0.018463 -0.022750
0.16006 4.83683 5.46234 0.079481 0.023052 0.017192
4.42829 0.08588 6.91553 0.008691 0.040661 -0.041741
2.22588 2.52819 9.90626 0.019418 -0.033595 -0.087690
9.96318 1.22144 9.00286 -0.051597 0.034158 -0.020991
8.65116 8.81525 4.21883 0.043503 0.050708 0.031239
5.92957 1.69352 2.17829 -0.024873 0.002054 -0.019868
9.94809 6.97490 0.60146 0.032388 0.063002 -0.016418
8.76935 3.54165 7.48388 0.007709 -0.025008 0.011985
6.14200 2.56585 7.07375 -0.046192 -0.030615 0.065546
1.34282 2.12995 2.40660 0.059093 -0.086818 0.017307
5.84049 8.15441 5.41644 -0.057801 0.069963 -0.030948
0.25139 9.57435 6.55847 -0.031047 0.021524 -0.004948
4.98862 8.99438 2.64709 -0.030608 0.017764 0.028964
0.23028 6.97209 7.68875 0.028168 0.011345 -0.005039
8.38008 5.83930 3.13787 -0.085961 0.003448 0.000133
9.19630 1.26208 1.87371 0.079214 -0.071358 -0.044779
5.96815 7.38824 9.55369 0.023866 0.032152 0.010899
4.98768 4.60941 0.93472 0.030675 0.017521 0.077951
2.03042 1.11396 3.54453 -0.000439 -0.009152 0.035621
2.26114 1.61088 1.10502 -0.018186 -0.041889 0.013314
3.65967 3.07645 9.24335 -0.038573 0.064251 0.040754
5.49407 4.01708 6.67244 0.022391 0.023607 -0.010193
6.15256 8.25241 1.79150 0.049137 -0.029480 -0.066598
6.18601 6.56622 5.55003 0.011126 -0.090278 0.009398
4.21526 0.39667 8.51349 0.031161 0.001070 0.076868
5.06403 1.55087 0.79255 -0.035887 -0.011557 -0.023747
8.35696 7.43959 3.42023 0.018976 -0.132687 -0.048911
6.12157 2.32293 8.68187 0.000513 -0.014746 -0.027948
5.41845 1.28975 6.36418 0.042226 0.054726 0.000630
0.45028 6.51596 9.27602 0.017260 0.010127 -0.030867
1.38787 1.63446 8.82239 -0.044611 0.024450 0.041887
1.37725 4.40478 4.46947 -0.082477 0.004931 0.078397
8.75680 6.95665 7.54603 0.058660 0.031681 0.021615
1.08154 7.82289 1.25640 -0.037735 0.013877 0.029473
7.70220 2.57765 6.61993 0.043285 -0.010917 -0.007797
9.18319 2.65894 8.81951 0.017526 -0.064194 -0.005527
6.86973 5.28292 2.80417 -0.017699 0.014735 0.012976
4.81624 8.30899 4.13641 0.049393 -0.025886 0.012884
5.03333 8.68445 6.79675 0.017851 -0.043643 0.015593
9.86476 8.61321 5.31862 -0.008877 -0.045296 -0.027909
3.53132 8.81116 1.90875 -0.005925 0.001913 0.014295
5.57616 0.32219 2.99026 -0.007985 0.008204 -0.005102
0.78673 5.91839 6.53976 -0.028503 -0.007286 -0.055340
10.01345 3.53359 6.39632 0.016398 -0.019569 0.011626
9.03475 5.19126 4.52906 -0.082306 0.037712 -0.042037
2.85915 2.78205 5.42183 -0.032386 -0.047048 -0.049299
9.65290 0.67644 0.37256 0.005185 -0.006859 -0.028670
3.67828 5.98222 9.17790 -0.089158 0.044287 0.038106
8.60720 8.05722 0.40217 0.015766 0.036082 0.023702
3.17780 0.04005 5.78016 -0.078236 0.078256 0.022077
1.19931 8.40597 7.43517 -0.008108 0.009184 -0.032355
5.34150 2.99948 3.08991 0.011493 0.006403 0.029218
7.61616 1.95670 1.74962 -0.053238 0.027091 -0.003224
0.72367 0.94969 5.94023 0.072835 -0.008117 -0.021228
3.71427 5.02678 4.76781 0.038402 -0.007920 0.022124
6.76213 9.95091 9.58774 -0.014074 -0.001901 -0.005141
9.34309 0.01780 3.20022 0.021826 0.010222 0.023165
1.88927 4.23433 0.40210 -0.011132 -0.012208 0.100701
9.24911 10.11743 7.86138 -0.000517 0.065550 0.063038
3.94503 5.50928 3.39666 0.058863 0.004912 -0.026315
7.21943 9.30682 5.24014 -0.001664 -0.002196 0.065870
9.50296 5.52056 1.68884 -0.053668 -0.012349 0.086490
2.64719 4.02929 4.89420 0.079137 -0.006953 0.001382
2.75940 6.41694 9.05973 -0.011228 -0.044808 -0.026487
9.02355 9.00231 0.33729 0.019754 0.028825 -0.009586
3.21938 9.37468 5.18055 0.007809 -0.068955 -0.079173
2.02988 8.12754 6.90063 -0.014376 0.000891 0.078606
5.10060 2.83805 4.06883 -0.017159 0.002377 -0.004903
7.61770 2.70752 1.04468 0.023259 0.029124 -0.025760
0.03346 1.69881 6.03118 0.065849 0.025322 0.038927
6.91397 9.59702 8.55767 0.027444 0.013664 -0.028127
9.52885 0.70840 4.05285 0.009545 0.016660 -0.022861
1.27188 4.89137 9.94227 0.026365 -0.061420 0.075921
8.37824 0.47229 7.44085 -0.003724 0.036489 -0.019176
4.16745 6.57584 3.43691 -0.022437 -0.021432 -0.016001
7.61273 9.44308 6.25307 -0.008892 0.023727 -0.010679
0.26771 5.15819 2.15693 0.020268 0.018303 -0.002610
7.63756 0.39615 9.83669 -0.035269 0.027612 -0.015598
0.21305 9.79184 3.03900 -0.016735 -0.024075 -0.030673
1.58237 4.27058 1.45578 0.033863 -0.040858 -0.081909
8.90095 9.25957 8.43994 -0.009524 -0.040522 0.002936
3.05159 5.40557 2.74717 -0.020892 0.001207 -0.041551
6.79380 0.09967 4.91437 -0.010455 0.038941 0.017326
9.11769 4.69069 1.07721 0.005773 0.060937 -0.037898
3.43473 5.83276 5.33580 0.007519 0.009958 0.061208
-----------------------------------------------------------------------------------
total drift: -0.035759 -0.042866 0.021630
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.8720124151 eV
energy without entropy= -629.8164402281 energy(sigma->0) = -629.85348835
d Force = 0.4086912E-03[ 0.647E-04, 0.753E-03] d Energy = 0.4321128E-03-0.234E-04
d Force = 0.1011307E+01[ 0.101E+01, 0.101E+01] d Ewald = 0.1011309E+01-0.184E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.7941737E-03 (-0.5593088E+00)
number of electron 379.0000054 magnetization
augmentation part 18.6663692 magnetization
free energy = -0.629871216511E+03 energy without entropy= -0.629815618458E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 2) ---------------------------------------
eigenvalue-minimisations : 4400
total energy-change (2. order) :-0.9919126E-02 (-0.1162700E-01)
number of electron 379.0000054 magnetization
augmentation part 18.6682841 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8995
0.8995
free energy = -0.629881135637E+03 energy without entropy= -0.629825557349E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 3) ---------------------------------------
eigenvalue-minimisations : 4592
total energy-change (2. order) : 0.9190274E-03 (-0.2324898E-03)
number of electron 379.0000054 magnetization
augmentation part 18.6669200 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5242
0.9901 2.0584
free energy = -0.629880216610E+03 energy without entropy= -0.629824659412E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 4) ---------------------------------------
eigenvalue-minimisations : 4440
total energy-change (2. order) : 0.2743562E-03 (-0.2365561E-03)
number of electron 379.0000054 magnetization
augmentation part 18.6658627 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3074
2.1537 0.8843 0.8843
free energy = -0.629879942254E+03 energy without entropy= -0.629824410005E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 5) ---------------------------------------
eigenvalue-minimisations : 4392
total energy-change (2. order) :-0.4915808E-05 (-0.4930464E-04)
number of electron 379.0000054 magnetization
augmentation part 18.6663329 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2984
2.3632 0.8324 0.9990 0.9990
free energy = -0.629879947170E+03 energy without entropy= -0.629824413974E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 6) ---------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) : 0.1029577E-05 (-0.1745195E-04)
number of electron 379.0000054 magnetization
augmentation part 18.6664644 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2701
2.3545 1.0210 1.0210 0.9770 0.9770
free energy = -0.629879946140E+03 energy without entropy= -0.629824413238E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 7) ---------------------------------------
eigenvalue-minimisations : 2568
total energy-change (2. order) : 0.3486639E-05 (-0.1525970E-05)
number of electron 379.0000054 magnetization
augmentation part 18.6664644 magnetization
free energy = -0.629879942653E+03 energy without entropy= -0.629824409410E+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 -86.7291 2 -84.7510 3 -86.4583 4 -86.1293 5 -86.5045
6 -86.2589 7 -86.3381 8 -86.2603 9 -86.4729 10 -86.9773
11 -87.0539 12 -86.2548 13 -86.4728 14 -85.8762 15 -86.5688
16 -86.5678 17 -86.1661 18 -86.7537 19 -85.8052 20 -86.7731
21 -85.8648 22 -87.1075 23 -86.6778 24 -86.6265 25 -86.1612
26 -73.0904 27 -72.7486 28 -72.5885 29 -72.2813 30 -72.2876
31 -72.8789 32 -72.7943 33 -73.0444 34 -72.8768 35 -72.5740
36 -72.5509 37 -72.5328 38 -72.9941 39 -72.7100 40 -72.6520
41 -72.9444 42 -72.1629 43 -72.6915 44 -72.5329 45 -72.4995
46 -72.6684 47 -73.1186 48 -73.3366 49 -72.1719 50 -72.7690
51 -72.9058 52 -72.7908 53 -72.7004 54 -72.8312 55 -73.0207
56 -72.8725 57 -65.3292 58 -64.9227 59 -65.0880 60 -64.7946
61 -64.7553 62 -65.2069 63 -64.6061 64 -64.8263 65 -49.9582
66 -50.1579 67 -49.9051 68 -49.9602 69 -50.8599 70 -49.9644
71 -50.1632 72 -30.4460 73 -36.2225 74 -35.7151 75 -36.0940
76 -35.8205 77 -35.7102 78 -36.0347 79 -35.5391 80 -34.4628
81 -34.4166 82 -34.1152 83 -34.3791 84 -34.1551 85 -34.4461
86 -34.2968 87 -34.3455 88 -34.3879 89 -34.2749 90 -34.2525
91 -33.9651 92 -34.2288 93 -34.1677 94 -35.5161
E-fermi : 4.5354 XC(G=0): -9.0595 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2901 2.00000
2 -18.1628 2.00000
3 -18.0274 2.00000
4 -17.7227 2.00000
5 -17.6318 2.00000
6 -17.5830 2.00000
7 -17.4519 2.00000
8 -17.4063 2.00000
9 -17.3160 2.00000
10 -17.2637 2.00000
11 -17.1754 2.00000
12 -17.0582 2.00000
13 -17.0198 2.00000
14 -16.9370 2.00000
15 -16.8734 2.00000
16 -16.8236 2.00000
17 -16.7605 2.00000
18 -16.7345 2.00000
19 -16.6970 2.00000
20 -16.6233 2.00000
21 -16.5830 2.00000
22 -16.5592 2.00000
23 -16.5164 2.00000
24 -16.4091 2.00000
25 -16.3626 2.00000
26 -16.3191 2.00000
27 -16.2693 2.00000
28 -16.2344 2.00000
29 -16.2163 2.00000
30 -16.0823 2.00000
31 -15.9049 2.00000
32 -13.9473 2.00000
33 -13.5242 2.00000
34 -13.4090 2.00000
35 -13.2641 2.00000
36 -13.0379 2.00000
37 -12.9613 2.00000
38 -12.7065 2.00000
39 -12.6354 2.00000
40 -10.0025 2.00000
41 -9.9424 2.00000
42 -9.6262 2.00000
43 -9.4849 2.00000
44 -9.2362 2.00000
45 -9.1022 2.00000
46 -8.5370 2.00000
47 -7.5825 2.00000
48 -7.3079 2.00000
49 -7.0561 2.00000
50 -6.8464 2.00000
51 -6.7374 2.00000
52 -6.6515 2.00000
53 -6.6330 2.00000
54 -6.5004 2.00000
55 -6.3770 2.00000
56 -6.2792 2.00000
57 -6.0685 2.00000
58 -5.8090 2.00000
59 -5.7549 2.00000
60 -5.6100 2.00000
61 -5.5007 2.00000
62 -5.4406 2.00000
63 -5.2104 2.00000
64 -4.9924 2.00000
65 -4.9373 2.00000
66 -4.8727 2.00000
67 -4.8047 2.00000
68 -4.7468 2.00000
69 -4.6389 2.00000
70 -4.5074 2.00000
71 -4.4905 2.00000
72 -4.4334 2.00000
73 -4.3399 2.00000
74 -4.2791 2.00000
75 -4.1775 2.00000
76 -4.1230 2.00000
77 -4.0168 2.00000
78 -3.9131 2.00000
79 -3.8460 2.00000
80 -3.7931 2.00000
81 -3.7637 2.00000
82 -3.6959 2.00000
83 -3.6322 2.00000
84 -3.5901 2.00000
85 -3.5431 2.00000
86 -3.4982 2.00000
87 -3.4237 2.00000
88 -3.3799 2.00000
89 -3.3474 2.00000
90 -3.2989 2.00000
91 -3.1934 2.00000
92 -3.0972 2.00000
93 -3.0855 2.00000
94 -2.9632 2.00000
95 -2.9191 2.00000
96 -2.8648 2.00000
97 -2.7745 2.00000
98 -2.7297 2.00000
99 -2.6790 2.00000
100 -2.6481 2.00000
101 -2.5966 2.00000
102 -2.5211 2.00000
103 -2.4599 2.00000
104 -2.4391 2.00000
105 -2.3815 2.00000
106 -2.2909 2.00000
107 -2.2318 2.00000
108 -2.1794 2.00000
109 -2.1186 2.00000
110 -2.0787 2.00000
111 -2.0484 2.00000
112 -1.8945 2.00000
113 -1.8761 2.00000
114 -1.8112 2.00000
115 -1.7779 2.00000
116 -1.7047 2.00000
117 -1.6875 2.00000
118 -1.6260 2.00000
119 -1.5831 2.00000
120 -1.5184 2.00000
121 -1.4690 2.00000
122 -1.4201 2.00000
123 -1.3779 2.00000
124 -1.3088 2.00000
125 -1.2769 2.00000
126 -1.2550 2.00000
127 -1.2324 2.00000
128 -1.1747 2.00000
129 -1.0966 2.00000
130 -1.0442 2.00000
131 -1.0103 2.00000
132 -0.9975 2.00000
133 -0.9726 2.00000
134 -0.9124 2.00000
135 -0.8556 2.00000
136 -0.7946 2.00000
137 -0.7486 2.00000
138 -0.7374 2.00000
139 -0.6929 2.00000
140 -0.6460 2.00000
141 -0.6237 2.00000
142 -0.5502 2.00000
143 -0.5117 2.00000
144 -0.4927 2.00000
145 -0.4565 2.00000
146 -0.4342 2.00000
147 -0.4046 2.00000
148 -0.3468 2.00000
149 -0.3253 2.00000
150 -0.3015 2.00000
151 -0.2835 2.00000
152 -0.2459 2.00000
153 -0.2395 2.00000
154 -0.1685 2.00000
155 -0.1144 2.00000
156 -0.0039 2.00000
157 0.0012 2.00000
158 0.0269 2.00000
159 0.0910 2.00000
160 0.1622 2.00000
161 0.1974 2.00000
162 0.2287 2.00000
163 0.2482 2.00000
164 0.2919 2.00000
165 0.3515 2.00000
166 0.3863 2.00000
167 0.4747 2.00000
168 0.5039 2.00000
169 0.5452 2.00000
170 0.5626 2.00000
171 0.6121 2.00000
172 0.6593 2.00000
173 0.7777 2.00000
174 0.8456 2.00000
175 0.8994 2.00000
176 0.9215 2.00000
177 1.0557 2.00000
178 1.1738 2.00000
179 1.2379 2.00000
180 1.3082 2.00000
181 1.4750 2.00000
182 1.5350 2.00000
183 1.6534 2.00000
184 1.8697 2.00000
185 1.8977 2.00000
186 2.3072 2.00000
187 2.7139 2.00000
188 2.8658 2.00000
189 3.6008 2.00000
190 4.5407 0.95543
191 5.1258 -0.00024
192 5.9134 -0.00000
193 6.1917 -0.00000
194 6.6347 -0.00000
195 7.0531 -0.00000
196 7.0826 -0.00000
197 7.1288 -0.00000
198 7.4171 -0.00000
199 7.5073 -0.00000
200 7.5857 -0.00000
201 7.9373 -0.00000
202 7.9912 -0.00000
203 8.0915 -0.00000
204 8.1855 -0.00000
205 8.2535 -0.00000
206 8.2785 -0.00000
207 8.3824 -0.00000
208 8.4925 -0.00000
209 8.5499 -0.00000
210 8.5895 -0.00000
211 8.7077 -0.00000
212 8.7906 -0.00000
213 8.8330 -0.00000
214 8.9212 -0.00000
215 8.9477 -0.00000
216 8.9923 -0.00000
217 9.0620 -0.00000
218 9.0887 -0.00000
219 9.1508 -0.00000
220 9.2589 -0.00000
221 9.2980 -0.00000
222 9.3933 -0.00000
223 9.4587 -0.00000
224 9.5472 -0.00000
225 9.5531 -0.00000
226 9.6055 -0.00000
227 9.6783 -0.00000
228 9.7161 -0.00000
229 9.8565 -0.00000
230 9.9532 0.00000
231 9.9904 0.00000
232 10.0183 0.00000
233 10.0284 0.00000
234 10.1232 0.00000
235 10.2063 0.00000
236 10.2549 0.00000
237 10.3194 0.00000
238 10.3608 0.00000
239 10.4390 0.00000
240 10.4579 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2729 2.00000
2 -18.1802 2.00000
3 -18.0316 2.00000
4 -17.7001 2.00000
5 -17.6709 2.00000
6 -17.5924 2.00000
7 -17.4186 2.00000
8 -17.3998 2.00000
9 -17.3015 2.00000
10 -17.2616 2.00000
11 -17.2000 2.00000
12 -17.0681 2.00000
13 -17.0120 2.00000
14 -16.9091 2.00000
15 -16.9064 2.00000
16 -16.8175 2.00000
17 -16.7546 2.00000
18 -16.7398 2.00000
19 -16.6978 2.00000
20 -16.6367 2.00000
21 -16.5784 2.00000
22 -16.5356 2.00000
23 -16.5025 2.00000
24 -16.4379 2.00000
25 -16.3855 2.00000
26 -16.3032 2.00000
27 -16.2642 2.00000
28 -16.2471 2.00000
29 -16.1947 2.00000
30 -16.0855 2.00000
31 -15.9055 2.00000
32 -13.9484 2.00000
33 -13.5237 2.00000
34 -13.4050 2.00000
35 -13.2636 2.00000
36 -13.0451 2.00000
37 -12.9617 2.00000
38 -12.7058 2.00000
39 -12.6350 2.00000
40 -10.0064 2.00000
41 -9.9448 2.00000
42 -9.6250 2.00000
43 -9.4792 2.00000
44 -9.2137 2.00000
45 -9.1253 2.00000
46 -8.5287 2.00000
47 -7.5265 2.00000
48 -7.3278 2.00000
49 -7.0962 2.00000
50 -6.8852 2.00000
51 -6.7274 2.00000
52 -6.6739 2.00000
53 -6.5848 2.00000
54 -6.4370 2.00000
55 -6.3320 2.00000
56 -6.2270 2.00000
57 -6.1962 2.00000
58 -5.9327 2.00000
59 -5.7750 2.00000
60 -5.6392 2.00000
61 -5.4138 2.00000
62 -5.3653 2.00000
63 -5.3358 2.00000
64 -5.0658 2.00000
65 -4.9257 2.00000
66 -4.8959 2.00000
67 -4.7391 2.00000
68 -4.6665 2.00000
69 -4.6132 2.00000
70 -4.5617 2.00000
71 -4.4765 2.00000
72 -4.3877 2.00000
73 -4.3246 2.00000
74 -4.2292 2.00000
75 -4.1205 2.00000
76 -4.1001 2.00000
77 -4.0688 2.00000
78 -3.9246 2.00000
79 -3.8950 2.00000
80 -3.7853 2.00000
81 -3.7066 2.00000
82 -3.6885 2.00000
83 -3.6390 2.00000
84 -3.6122 2.00000
85 -3.5259 2.00000
86 -3.4971 2.00000
87 -3.4336 2.00000
88 -3.4057 2.00000
89 -3.3284 2.00000
90 -3.2838 2.00000
91 -3.2014 2.00000
92 -3.1235 2.00000
93 -3.0581 2.00000
94 -3.0267 2.00000
95 -2.9167 2.00000
96 -2.8822 2.00000
97 -2.8134 2.00000
98 -2.7818 2.00000
99 -2.6725 2.00000
100 -2.5893 2.00000
101 -2.5355 2.00000
102 -2.4940 2.00000
103 -2.4515 2.00000
104 -2.4213 2.00000
105 -2.3916 2.00000
106 -2.3181 2.00000
107 -2.2666 2.00000
108 -2.1720 2.00000
109 -2.0705 2.00000
110 -2.0346 2.00000
111 -2.0082 2.00000
112 -1.8783 2.00000
113 -1.8665 2.00000
114 -1.8145 2.00000
115 -1.7883 2.00000
116 -1.7363 2.00000
117 -1.6735 2.00000
118 -1.6615 2.00000
119 -1.5720 2.00000
120 -1.5628 2.00000
121 -1.5347 2.00000
122 -1.4206 2.00000
123 -1.3656 2.00000
124 -1.3362 2.00000
125 -1.3064 2.00000
126 -1.2448 2.00000
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187 2.7596 2.00000
188 2.8364 2.00000
189 3.5853 2.00000
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192 5.9052 -0.00000
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195 6.9812 -0.00000
196 7.0903 -0.00000
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200 7.7374 -0.00000
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205 8.2919 -0.00000
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207 8.3973 -0.00000
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210 8.5606 -0.00000
211 8.6580 -0.00000
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214 8.7663 -0.00000
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216 8.9695 -0.00000
217 9.0414 -0.00000
218 9.1276 -0.00000
219 9.1557 -0.00000
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221 9.3385 -0.00000
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223 9.4779 -0.00000
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225 9.5718 -0.00000
226 9.6509 -0.00000
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228 9.7284 -0.00000
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230 9.8886 0.00000
231 9.9630 0.00000
232 10.0615 0.00000
233 10.0767 0.00000
234 10.1191 0.00000
235 10.1892 0.00000
236 10.2217 0.00000
237 10.3234 0.00000
238 10.3994 0.00000
239 10.4297 0.00000
240 10.4879 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.803 26.236 0.011 0.014 -0.002 0.022 0.026 -0.004
26.236 36.613 0.016 0.019 -0.003 0.030 0.037 -0.005
0.011 0.016 4.233 -0.002 -0.001 7.892 -0.004 -0.002
0.014 0.019 -0.002 4.226 0.003 -0.004 7.878 0.005
-0.002 -0.003 -0.001 0.003 4.230 -0.002 0.005 7.885
0.022 0.030 7.892 -0.004 -0.002 14.722 -0.008 -0.003
0.026 0.037 -0.004 7.878 0.005 -0.008 14.696 0.009
-0.004 -0.005 -0.002 0.005 7.885 -0.003 0.009 14.709
total augmentation occupancy for first ion, spin component: 1
8.993 -4.446 0.376 2.997 0.173 -0.178 -1.081 -0.110
-4.446 2.541 -0.386 -2.144 -0.117 0.159 0.676 0.079
0.376 -0.386 2.852 1.268 1.741 -0.847 -0.415 -0.623
2.997 -2.144 1.268 4.496 -0.065 -0.425 -1.257 -0.074
0.173 -0.117 1.741 -0.065 4.911 -0.623 -0.075 -1.500
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-1.081 0.676 -0.415 -1.257 -0.075 0.141 0.387 0.050
-0.110 0.079 -0.623 -0.074 -1.500 0.222 0.050 0.478
------------------------ 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 -4173.30112 -4106.45818 -3687.97478 325.17422 -371.83051 218.61794
Hartree 2624.86881 2574.75996 2841.63129 -7.91070 -246.10240 55.07840
E(xc) -1641.86122 -1641.46765 -1641.76777 0.23880 -0.52152 0.61109
Local -3719.25312 -3685.22019 -4372.60230 -292.31763 607.80463 -248.33326
n-local -103.74860 -100.87649 -98.45815 13.76004 -1.95140 -1.49547
augment 90.39757 88.96026 86.11099 -2.81665 -0.65693 -1.00576
Kinetic 6449.65887 6396.99573 6397.62856 -45.42737 11.00080 -32.38768
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.1388542 4.0710994 1.9455165 -9.2992994 -2.2573318 -8.9147305
in kB 6.3228020 6.2192952 2.9721066 -14.2062577 -3.4484573 -13.6187635
external PRESSURE = 5.1714013 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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-.971E+00 -.466E+02 0.148E+02 -.116E+01 0.515E+02 -.164E+02 0.214E+01 -.486E+01 0.165E+01 -.761E-03 -.435E-04 0.150E-03
0.149E+02 0.391E+02 0.242E+02 -.168E+02 -.431E+02 -.273E+02 0.186E+01 0.406E+01 0.303E+01 -.173E-03 0.432E-03 0.188E-03
0.219E+02 -.594E+02 -.450E+02 -.237E+02 0.648E+02 0.489E+02 0.175E+01 -.547E+01 -.390E+01 0.476E-03 0.305E-03 0.463E-04
-----------------------------------------------------------------------------------------------
0.520E+02 -.131E+03 -.295E+02 0.995E-13 -.128E-12 -.206E-12 -.520E+02 0.131E+03 0.295E+02 -.171E-01 -.407E-02 -.188E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.08203 6.60822 8.48098 -0.020294 0.002808 -0.028065
7.98159 5.57102 8.30794 -0.019212 -0.003285 0.011936
3.66308 4.53964 -0.04387 0.030770 -0.028278 0.007893
2.06375 8.21601 2.53728 0.025982 -0.006023 -0.033615
6.89929 8.36137 0.32969 -0.003348 0.021810 0.009561
6.23655 5.49759 6.81390 -0.003891 -0.037552 0.022642
2.18293 1.28859 5.16525 0.028595 0.009029 0.008532
5.36775 4.63203 2.55878 0.040085 0.010280 -0.003871
5.43755 1.03955 9.46180 -0.008650 -0.012623 -0.012050
0.16198 4.83863 5.46139 -0.044130 -0.024999 0.060113
4.43054 0.08707 6.91375 -0.037234 0.036613 -0.016484
2.22500 2.53032 9.90640 -0.027947 -0.068455 0.060875
9.96089 1.22405 9.00410 -0.033771 0.037450 0.009196
8.65300 8.81423 4.22054 0.016559 -0.028553 -0.005662
5.92526 1.69326 2.17827 0.018409 -0.018143 -0.021956
9.94833 6.97486 0.59900 -0.017149 0.014207 0.002428
8.76767 3.54535 7.48663 0.032452 -0.064497 0.031678
6.14056 2.56621 7.07675 0.052141 0.034017 -0.017275
1.34445 2.12538 2.40741 0.028339 -0.061782 -0.007825
5.83666 8.15480 5.41511 0.034203 -0.009542 -0.002448
0.24972 9.57787 6.55875 0.030598 0.020713 0.011419
4.98718 8.99330 2.64840 0.009234 0.011602 -0.050807
0.23043 6.97404 7.68712 0.057297 0.001921 0.000024
8.37999 5.83820 3.13687 -0.043297 -0.050000 -0.003441
9.19625 1.26004 1.87443 0.032105 -0.034185 -0.039757
5.96638 7.39069 9.55530 -0.009309 -0.004095 -0.001961
4.99055 4.61101 0.93167 -0.000225 0.001209 -0.006426
2.02876 1.11108 3.54632 0.008375 -0.043545 -0.058634
2.25920 1.60678 1.10423 0.002082 -0.007571 -0.026216
3.65362 3.07913 9.24193 0.054211 0.067061 -0.001545
5.49222 4.01742 6.67401 0.017085 0.011774 -0.006462
6.15688 8.25347 1.79265 -0.044718 0.007139 0.046896
6.18397 6.56448 5.54746 -0.013440 -0.007596 -0.025063
4.21489 0.39776 8.51327 0.027056 -0.017111 0.012224
5.06060 1.54617 0.79283 -0.044047 0.009924 -0.040190
8.36154 7.43526 3.42089 0.017661 0.041480 0.010918
6.11829 2.32360 8.68273 0.002515 -0.018264 0.031700
5.42105 1.29136 6.36403 0.015328 0.007327 -0.005781
0.44933 6.51380 9.27432 0.028246 0.003558 -0.051102
1.38519 1.63979 8.82675 -0.086707 -0.024524 -0.050027
1.37610 4.40255 4.47207 0.075612 -0.013617 0.041250
8.75812 6.95925 7.54359 0.016098 0.013330 0.027850
1.08030 7.82237 1.25366 -0.025566 0.025415 0.015584
7.70298 2.57978 6.62064 -0.034958 -0.004397 0.037826
9.18073 2.66040 8.82506 -0.021402 0.009716 -0.074495
6.86954 5.28470 2.80119 -0.007257 0.012240 0.012548
4.81344 8.30704 4.13686 0.027916 -0.016082 -0.025566
5.03424 8.68368 6.79637 -0.019024 0.003985 0.036323
9.86856 8.61292 5.31897 -0.033975 -0.022519 -0.020470
3.53218 8.80588 1.90564 -0.011538 -0.000291 0.037958
5.57095 0.32311 2.99208 -0.015103 -0.026242 0.000900
0.78818 5.92230 6.53543 -0.029103 0.024359 -0.018433
10.01307 3.53592 6.39964 0.020057 0.032220 0.010069
9.03405 5.18802 4.52661 -0.042366 0.016770 0.007936
2.86184 2.77977 5.41661 -0.009544 0.033724 -0.045252
9.65418 0.67638 0.37329 -0.012970 -0.022512 -0.021328
3.67480 5.98412 9.18015 -0.004900 0.014142 0.048173
8.60716 8.05601 0.39999 0.005544 0.048426 0.025395
3.18014 0.04223 5.77665 -0.022086 -0.047479 0.004651
1.19839 8.40999 7.43889 -0.037580 0.012529 -0.038971
5.33962 3.00114 3.08701 0.018094 0.015442 0.002677
7.61297 1.95446 1.75059 -0.008798 0.039075 -0.033209
0.72672 0.95322 5.94016 -0.021369 -0.040091 0.029054
3.71812 5.02489 4.76295 0.026223 0.088129 0.038869
6.76183 9.94939 9.58708 -0.019350 0.018381 -0.009744
9.34533 0.01555 3.20098 0.018586 -0.009646 -0.005319
1.89139 4.23312 0.41410 0.046253 -0.019953 -0.007783
9.24738 10.12220 7.86178 0.012783 0.032581 0.024205
3.94524 5.50684 3.38973 0.027650 -0.017494 -0.036167
7.21883 9.30462 5.24185 -0.013062 0.012389 -0.030425
9.50407 5.52069 1.68997 -0.014300 -0.002660 0.047299
2.65134 4.02958 4.89263 -0.030494 -0.065823 -0.017063
2.75549 6.41223 9.05536 -0.069234 -0.015348 -0.037091
9.02374 9.00120 0.33771 0.013302 0.031262 -0.013888
3.22237 9.37293 5.17810 -0.005716 0.022376 -0.018758
2.03254 8.13315 6.90937 -0.013502 0.006697 0.071767
5.10109 2.84352 4.06631 -0.025198 -0.005746 0.027931
7.61627 2.70913 1.04780 0.023779 -0.010831 0.008214
0.04003 1.70573 6.03840 0.084320 0.010402 0.030246
6.91473 9.59636 8.55643 0.027863 0.017654 -0.010463
9.53709 0.70373 4.05309 0.008973 0.036566 -0.006604
1.26948 4.89470 9.96580 0.008509 -0.047986 0.047761
8.37796 0.47628 7.43804 -0.015834 0.040778 -0.011112
4.16073 6.57458 3.42384 -0.017224 -0.010846 0.008803
7.61248 9.43994 6.25296 0.000271 0.028633 0.042405
0.27185 5.16222 2.15624 0.000030 0.021053 -0.001986
7.63525 0.39710 9.83789 -0.030928 0.018690 -0.020222
0.21389 9.78745 3.03409 -0.026810 -0.026822 -0.026922
1.59497 4.25899 1.46758 -0.003324 -0.026637 0.032559
8.90043 9.26191 8.43797 -0.013217 -0.027563 0.002710
3.04986 5.39734 2.74288 0.004541 -0.004492 -0.032796
6.79323 0.09882 4.91538 0.014444 0.008038 0.029180
9.12264 4.68910 1.07901 0.000899 0.048663 -0.046380
3.43737 5.83404 5.32863 0.022023 -0.037889 0.038930
-----------------------------------------------------------------------------------
total drift: -0.014885 -0.034710 0.017293
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.8799426533 eV
energy without entropy= -629.8244094098 energy(sigma->0) = -629.86143157
d Force = 0.7805512E-02[ 0.247E-02, 0.131E-01] d Energy = 0.7930238E-02-0.125E-03
d Force = 0.8623119E+00[ 0.882E+00, 0.842E+00] d Ewald = 0.8622861E+00 0.258E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.007930 1 .order -0.007806 -0.013140 -0.002471
(g-gl).g = 0.195E-01 g.g = 0.206E-01 gl.gl = 0.281E-01
g(Force) = 0.206E-01 g(Stress)= 0.000E+00 ortho = 0.472E-03
gamma = 0.69367
trial = 0.62696
opt step = 0.76075 (harmonic = 0.77213) maximal distance =0.02855798
next E = -629.880207 (d E = -0.00820)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 1) ---------------------------------------
eigenvalue-minimisations : 3872
total energy-change (2. order) : 0.9080608E-04 (-0.2555206E-01)
number of electron 379.0000051 magnetization
augmentation part 18.6666481 magnetization
free energy = -0.629879855334E+03 energy without entropy= -0.629824316681E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 2) ---------------------------------------
eigenvalue-minimisations : 4392
total energy-change (2. order) :-0.4529808E-03 (-0.5346535E-03)
number of electron 379.0000051 magnetization
augmentation part 18.6668820 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9081
0.9081
free energy = -0.629880308315E+03 energy without entropy= -0.629824775046E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 3) ---------------------------------------
eigenvalue-minimisations : 4592
total energy-change (2. order) : 0.4128000E-04 (-0.1123296E-04)
number of electron 379.0000051 magnetization
augmentation part 18.6666804 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5040
0.9960 2.0121
free energy = -0.629880267035E+03 energy without entropy= -0.629824739078E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 4) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) : 0.1258209E-04 (-0.1016882E-04)
number of electron 379.0000051 magnetization
augmentation part 18.6665304 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3141
2.1684 0.8869 0.8869
free energy = -0.629880254453E+03 energy without entropy= -0.629824732390E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 5) ---------------------------------------
eigenvalue-minimisations : 2592
total energy-change (2. order) :-0.4711619E-06 (-0.2056846E-05)
number of electron 379.0000051 magnetization
augmentation part 18.6665304 magnetization
free energy = -0.629880254924E+03 energy without entropy= -0.629824732882E+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 -86.7303 2 -84.7512 3 -86.4602 4 -86.1300 5 -86.5033
6 -86.2592 7 -86.3346 8 -86.2594 9 -86.4735 10 -86.9749
11 -87.0569 12 -86.2541 13 -86.4714 14 -85.8786 15 -86.5689
16 -86.5661 17 -86.1656 18 -86.7544 19 -85.8033 20 -86.7752
21 -85.8660 22 -87.1114 23 -86.6771 24 -86.6224 25 -86.1611
26 -73.0928 27 -72.7491 28 -72.5897 29 -72.2780 30 -72.2925
31 -72.8793 32 -72.7955 33 -73.0448 34 -72.8776 35 -72.5753
36 -72.5501 37 -72.5365 38 -72.9967 39 -72.7092 40 -72.6530
41 -72.9442 42 -72.1621 43 -72.6937 44 -72.5309 45 -72.4969
46 -72.6695 47 -73.1235 48 -73.3396 49 -72.1735 50 -72.7685
51 -72.9072 52 -72.7900 53 -72.6978 54 -72.8268 55 -73.0204
56 -72.8709 57 -65.3300 58 -64.9213 59 -65.0877 60 -64.7931
61 -64.7554 62 -65.2057 63 -64.6052 64 -64.8302 65 -49.9578
66 -50.1579 67 -49.9039 68 -49.9608 69 -50.8608 70 -49.9672
71 -50.1600 72 -30.4482 73 -36.2262 74 -35.7138 75 -36.0887
76 -35.8193 77 -35.7124 78 -36.0301 79 -35.5352 80 -34.4615
81 -34.4169 82 -34.1170 83 -34.3795 84 -34.1579 85 -34.4508
86 -34.2924 87 -34.3445 88 -34.3880 89 -34.2808 90 -34.2524
91 -33.9655 92 -34.2286 93 -34.1654 94 -35.5156
E-fermi : 4.5375 XC(G=0): -9.0595 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2918 2.00000
2 -18.1621 2.00000
3 -18.0295 2.00000
4 -17.7237 2.00000
5 -17.6315 2.00000
6 -17.5843 2.00000
7 -17.4520 2.00000
8 -17.4094 2.00000
9 -17.3162 2.00000
10 -17.2635 2.00000
11 -17.1764 2.00000
12 -17.0601 2.00000
13 -17.0196 2.00000
14 -16.9377 2.00000
15 -16.8750 2.00000
16 -16.8253 2.00000
17 -16.7622 2.00000
18 -16.7352 2.00000
19 -16.6985 2.00000
20 -16.6231 2.00000
21 -16.5836 2.00000
22 -16.5597 2.00000
23 -16.5171 2.00000
24 -16.4098 2.00000
25 -16.3625 2.00000
26 -16.3207 2.00000
27 -16.2696 2.00000
28 -16.2333 2.00000
29 -16.2175 2.00000
30 -16.0809 2.00000
31 -15.9040 2.00000
32 -13.9493 2.00000
33 -13.5219 2.00000
34 -13.4102 2.00000
35 -13.2618 2.00000
36 -13.0366 2.00000
37 -12.9589 2.00000
38 -12.7063 2.00000
39 -12.6336 2.00000
40 -10.0029 2.00000
41 -9.9420 2.00000
42 -9.6253 2.00000
43 -9.4854 2.00000
44 -9.2365 2.00000
45 -9.1021 2.00000
46 -8.5383 2.00000
47 -7.5836 2.00000
48 -7.3068 2.00000
49 -7.0567 2.00000
50 -6.8475 2.00000
51 -6.7383 2.00000
52 -6.6514 2.00000
53 -6.6340 2.00000
54 -6.5013 2.00000
55 -6.3775 2.00000
56 -6.2794 2.00000
57 -6.0684 2.00000
58 -5.8095 2.00000
59 -5.7550 2.00000
60 -5.6096 2.00000
61 -5.5012 2.00000
62 -5.4411 2.00000
63 -5.2109 2.00000
64 -4.9923 2.00000
65 -4.9374 2.00000
66 -4.8733 2.00000
67 -4.8037 2.00000
68 -4.7474 2.00000
69 -4.6380 2.00000
70 -4.5085 2.00000
71 -4.4901 2.00000
72 -4.4340 2.00000
73 -4.3407 2.00000
74 -4.2798 2.00000
75 -4.1774 2.00000
76 -4.1226 2.00000
77 -4.0177 2.00000
78 -3.9126 2.00000
79 -3.8462 2.00000
80 -3.7935 2.00000
81 -3.7637 2.00000
82 -3.6953 2.00000
83 -3.6322 2.00000
84 -3.5897 2.00000
85 -3.5433 2.00000
86 -3.4977 2.00000
87 -3.4236 2.00000
88 -3.3803 2.00000
89 -3.3475 2.00000
90 -3.2992 2.00000
91 -3.1935 2.00000
92 -3.0980 2.00000
93 -3.0854 2.00000
94 -2.9633 2.00000
95 -2.9198 2.00000
96 -2.8656 2.00000
97 -2.7748 2.00000
98 -2.7322 2.00000
99 -2.6790 2.00000
100 -2.6484 2.00000
101 -2.5967 2.00000
102 -2.5217 2.00000
103 -2.4596 2.00000
104 -2.4396 2.00000
105 -2.3812 2.00000
106 -2.2916 2.00000
107 -2.2318 2.00000
108 -2.1788 2.00000
109 -2.1191 2.00000
110 -2.0783 2.00000
111 -2.0488 2.00000
112 -1.8948 2.00000
113 -1.8766 2.00000
114 -1.8110 2.00000
115 -1.7779 2.00000
116 -1.7045 2.00000
117 -1.6878 2.00000
118 -1.6262 2.00000
119 -1.5828 2.00000
120 -1.5181 2.00000
121 -1.4691 2.00000
122 -1.4210 2.00000
123 -1.3778 2.00000
124 -1.3085 2.00000
125 -1.2766 2.00000
126 -1.2555 2.00000
127 -1.2332 2.00000
128 -1.1754 2.00000
129 -1.0971 2.00000
130 -1.0446 2.00000
131 -1.0106 2.00000
132 -0.9987 2.00000
133 -0.9732 2.00000
134 -0.9123 2.00000
135 -0.8560 2.00000
136 -0.7957 2.00000
137 -0.7488 2.00000
138 -0.7376 2.00000
139 -0.6928 2.00000
140 -0.6464 2.00000
141 -0.6243 2.00000
142 -0.5514 2.00000
143 -0.5123 2.00000
144 -0.4930 2.00000
145 -0.4575 2.00000
146 -0.4356 2.00000
147 -0.4047 2.00000
148 -0.3466 2.00000
149 -0.3261 2.00000
150 -0.3020 2.00000
151 -0.2840 2.00000
152 -0.2467 2.00000
153 -0.2405 2.00000
154 -0.1684 2.00000
155 -0.1156 2.00000
156 -0.0047 2.00000
157 0.0010 2.00000
158 0.0270 2.00000
159 0.0912 2.00000
160 0.1613 2.00000
161 0.1967 2.00000
162 0.2299 2.00000
163 0.2484 2.00000
164 0.2926 2.00000
165 0.3520 2.00000
166 0.3859 2.00000
167 0.4735 2.00000
168 0.5039 2.00000
169 0.5456 2.00000
170 0.5627 2.00000
171 0.6124 2.00000
172 0.6605 2.00000
173 0.7779 2.00000
174 0.8456 2.00000
175 0.8997 2.00000
176 0.9206 2.00000
177 1.0551 2.00000
178 1.1731 2.00000
179 1.2379 2.00000
180 1.3074 2.00000
181 1.4763 2.00000
182 1.5361 2.00000
183 1.6550 2.00000
184 1.8704 2.00000
185 1.8978 2.00000
186 2.3061 2.00000
187 2.7127 2.00000
188 2.8643 2.00000
189 3.6012 2.00000
190 4.5428 0.95566
191 5.1257 -0.00026
192 5.9123 -0.00000
193 6.1921 -0.00000
194 6.6346 -0.00000
195 7.0521 -0.00000
196 7.0828 -0.00000
197 7.1281 -0.00000
198 7.4189 -0.00000
199 7.5079 -0.00000
200 7.5852 -0.00000
201 7.9377 -0.00000
202 7.9909 -0.00000
203 8.0921 -0.00000
204 8.1861 -0.00000
205 8.2538 -0.00000
206 8.2785 -0.00000
207 8.3828 -0.00000
208 8.4922 -0.00000
209 8.5494 -0.00000
210 8.5897 -0.00000
211 8.7079 -0.00000
212 8.7908 -0.00000
213 8.8335 -0.00000
214 8.9203 -0.00000
215 8.9466 -0.00000
216 8.9919 -0.00000
217 9.0629 -0.00000
218 9.0882 -0.00000
219 9.1509 -0.00000
220 9.2584 -0.00000
221 9.2990 -0.00000
222 9.3924 -0.00000
223 9.4580 -0.00000
224 9.5473 -0.00000
225 9.5531 -0.00000
226 9.6054 -0.00000
227 9.6785 -0.00000
228 9.7176 -0.00000
229 9.8565 -0.00000
230 9.9527 0.00000
231 9.9902 0.00000
232 10.0177 0.00000
233 10.0294 0.00000
234 10.1236 0.00000
235 10.2073 0.00000
236 10.2552 0.00000
237 10.3186 0.00000
238 10.3610 0.00000
239 10.4388 0.00000
240 10.4577 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2752 2.00000
2 -18.1787 2.00000
3 -18.0338 2.00000
4 -17.7006 2.00000
5 -17.6724 2.00000
6 -17.5922 2.00000
7 -17.4206 2.00000
8 -17.4012 2.00000
9 -17.3014 2.00000
10 -17.2617 2.00000
11 -17.2007 2.00000
12 -17.0697 2.00000
13 -17.0119 2.00000
14 -16.9101 2.00000
15 -16.9073 2.00000
16 -16.8195 2.00000
17 -16.7562 2.00000
18 -16.7410 2.00000
19 -16.6994 2.00000
20 -16.6363 2.00000
21 -16.5792 2.00000
22 -16.5356 2.00000
23 -16.5035 2.00000
24 -16.4376 2.00000
25 -16.3867 2.00000
26 -16.3039 2.00000
27 -16.2646 2.00000
28 -16.2469 2.00000
29 -16.1952 2.00000
30 -16.0841 2.00000
31 -15.9046 2.00000
32 -13.9504 2.00000
33 -13.5214 2.00000
34 -13.4063 2.00000
35 -13.2613 2.00000
36 -13.0437 2.00000
37 -12.9593 2.00000
38 -12.7056 2.00000
39 -12.6332 2.00000
40 -10.0068 2.00000
41 -9.9445 2.00000
42 -9.6243 2.00000
43 -9.4796 2.00000
44 -9.2141 2.00000
45 -9.1252 2.00000
46 -8.5301 2.00000
47 -7.5278 2.00000
48 -7.3264 2.00000
49 -7.0972 2.00000
50 -6.8862 2.00000
51 -6.7280 2.00000
52 -6.6742 2.00000
53 -6.5854 2.00000
54 -6.4373 2.00000
55 -6.3325 2.00000
56 -6.2278 2.00000
57 -6.1968 2.00000
58 -5.9322 2.00000
59 -5.7753 2.00000
60 -5.6399 2.00000
61 -5.4134 2.00000
62 -5.3661 2.00000
63 -5.3354 2.00000
64 -5.0670 2.00000
65 -4.9257 2.00000
66 -4.8957 2.00000
67 -4.7389 2.00000
68 -4.6661 2.00000
69 -4.6135 2.00000
70 -4.5610 2.00000
71 -4.4778 2.00000
72 -4.3885 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
18.803 26.236 0.011 0.014 -0.002 0.022 0.026 -0.004
26.236 36.613 0.016 0.019 -0.003 0.030 0.037 -0.005
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0.014 0.019 -0.002 4.226 0.003 -0.004 7.878 0.005
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0.026 0.037 -0.004 7.878 0.005 -0.008 14.696 0.009
-0.004 -0.005 -0.002 0.005 7.885 -0.003 0.009 14.709
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 -4174.35227 -4106.61787 -3686.95319 326.24091 -371.51876 218.84372
Hartree 2624.20025 2574.71664 2842.06823 -7.55944 -246.20025 55.15295
E(xc) -1641.86331 -1641.46798 -1641.77411 0.23794 -0.52353 0.61024
Local -3717.57067 -3684.99160 -4374.05618 -293.63947 607.64981 -248.58576
n-local -103.75866 -100.90758 -98.38453 13.80669 -1.89948 -1.48036
augment 90.40103 88.96201 86.10641 -2.82195 -0.66156 -1.00668
Kinetic 6449.65793 6396.96224 6397.68654 -45.52289 10.94429 -32.41658
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.0919601 4.0335429 2.0708292 -9.2582127 -2.2094729 -8.8824674
in kB 6.2511634 6.1619211 3.1635430 -14.1434909 -3.3753448 -13.5694760
external PRESSURE = 5.1922092 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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0.314E+02 -.101E+02 0.201E+02 -.358E+02 0.127E+02 -.222E+02 0.431E+01 -.260E+01 0.212E+01 -.312E-03 -.203E-03 0.110E-03
0.986E+01 -.321E+02 0.850E+01 -.873E+01 0.377E+02 -.825E+01 -.115E+01 -.562E+01 -.233E+00 0.190E-03 0.126E-03 -.127E-03
-.145E+02 -.787E+01 -.373E+02 0.165E+02 0.857E+01 0.424E+02 -.199E+01 -.675E+00 -.502E+01 -.262E-03 -.769E-04 0.408E-03
-.361E+02 0.180E+02 -.143E+02 0.406E+02 -.198E+02 0.166E+02 -.453E+01 0.181E+01 -.231E+01 0.339E-03 0.520E-04 -.112E-03
-.289E+02 -.193E+02 -.103E+02 0.333E+02 0.224E+02 0.116E+02 -.438E+01 -.306E+01 -.129E+01 -.241E-03 -.503E-04 -.155E-03
-.378E+02 0.178E+02 0.111E+02 0.425E+02 -.196E+02 -.118E+02 -.471E+01 0.175E+01 0.667E+00 0.214E-03 -.504E-04 0.136E-03
0.176E+02 -.114E+02 -.422E+02 -.191E+02 0.116E+02 0.474E+02 0.143E+01 -.198E+00 -.517E+01 0.637E-03 0.103E-03 -.726E-03
0.111E+02 0.327E+02 -.187E+02 -.129E+02 -.371E+02 0.216E+02 0.180E+01 0.440E+01 -.288E+01 -.328E-03 -.140E-03 0.300E-05
0.446E+02 -.786E+01 0.332E+02 -.488E+02 0.738E+01 -.362E+02 0.428E+01 0.480E+00 0.302E+01 0.452E-03 0.791E-04 -.204E-03
-.999E+00 -.466E+02 0.148E+02 -.112E+01 0.515E+02 -.164E+02 0.214E+01 -.486E+01 0.164E+01 -.597E-03 0.170E-03 0.111E-03
0.149E+02 0.391E+02 0.242E+02 -.168E+02 -.431E+02 -.273E+02 0.186E+01 0.406E+01 0.303E+01 -.131E-03 0.163E-03 -.123E-04
0.220E+02 -.594E+02 -.449E+02 -.237E+02 0.648E+02 0.489E+02 0.175E+01 -.546E+01 -.389E+01 0.187E-03 0.572E-03 0.281E-03
-----------------------------------------------------------------------------------------------
0.519E+02 -.130E+03 -.297E+02 0.444E-12 -.256E-12 0.782E-13 -.519E+02 0.130E+03 0.297E+02 -.107E-01 -.226E-03 0.520E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.08152 6.60888 8.48151 -0.024050 -0.006934 -0.037779
7.98075 5.57198 8.30788 -0.016579 -0.001010 0.006752
3.66283 4.53971 -0.04391 0.034812 -0.019287 0.018531
2.06342 8.21480 2.53656 0.036343 -0.000946 -0.029468
6.89911 8.36111 0.32995 0.013119 0.033828 0.001270
6.23560 5.49794 6.81327 0.002767 -0.038408 0.040013
2.18304 1.28857 5.16473 0.036312 0.008985 0.022748
5.36833 4.63216 2.55761 0.030561 0.010175 0.006310
5.43744 1.03929 9.46181 -0.006739 -0.019143 -0.009860
0.16239 4.83901 5.46119 -0.071285 -0.035414 0.069145
4.43102 0.08732 6.91337 -0.048059 0.035404 -0.010875
2.22481 2.53078 9.90643 -0.038523 -0.076295 0.092296
9.96041 1.22461 9.00436 -0.027993 0.036970 0.013615
8.65339 8.81402 4.22091 0.009762 -0.044187 -0.015153
5.92433 1.69321 2.17826 0.027319 -0.023139 -0.019851
9.94839 6.97485 0.59848 -0.027788 0.003500 0.006294
8.76732 3.54613 7.48721 0.038079 -0.074754 0.033949
6.14025 2.56629 7.07739 0.074824 0.047836 -0.036389
1.34479 2.12440 2.40758 0.023375 -0.057003 -0.013915
5.83584 8.15488 5.41482 0.055732 -0.027952 0.006403
0.24937 9.57862 6.55881 0.042491 0.022937 0.014958
4.98688 8.99307 2.64867 0.017912 0.010784 -0.068363
0.23046 6.97446 7.68677 0.063414 -0.000898 0.001539
8.37997 5.83796 3.13665 -0.033877 -0.061004 -0.003271
9.19624 1.25961 1.87459 0.023997 -0.027555 -0.039511
5.96601 7.39121 9.55564 -0.016318 -0.011757 -0.004553
4.99116 4.61135 0.93102 -0.006348 -0.002248 -0.024536
2.02840 1.11046 3.54670 0.010962 -0.051484 -0.079486
2.25879 1.60590 1.10407 0.006918 -0.000363 -0.034692
3.65233 3.07970 9.24163 0.074142 0.067621 -0.010651
5.49183 4.01750 6.67435 0.015669 0.009137 -0.005896
6.15780 8.25370 1.79290 -0.064832 0.014700 0.070662
6.18353 6.56411 5.54691 -0.018695 0.010061 -0.032664
4.21481 0.39800 8.51323 0.026770 -0.021042 -0.001727
5.05987 1.54517 0.79289 -0.045927 0.015234 -0.043194
8.36252 7.43433 3.42103 0.016816 0.078657 0.023637
6.11759 2.32374 8.68292 0.003033 -0.019263 0.044333
5.42160 1.29171 6.36400 0.009485 -0.002663 -0.007407
0.44913 6.51333 9.27396 0.030376 0.002735 -0.055068
1.38461 1.64093 8.82768 -0.095946 -0.034856 -0.069124
1.37585 4.40207 4.47262 0.109834 -0.017620 0.033730
8.75841 6.95981 7.54307 0.006558 0.009633 0.029202
1.08004 7.82227 1.25307 -0.022593 0.028059 0.012777
7.70315 2.58023 6.62079 -0.052414 -0.002467 0.048404
9.18021 2.66071 8.82624 -0.029968 0.025870 -0.088726
6.86950 5.28508 2.80055 -0.005315 0.011636 0.012708
4.81284 8.30663 4.13696 0.022662 -0.014153 -0.033568
5.03443 8.68351 6.79629 -0.026989 0.014230 0.040806
9.86937 8.61286 5.31905 -0.039250 -0.018192 -0.018971
3.53236 8.80476 1.90497 -0.012684 -0.000496 0.043496
5.56985 0.32330 2.99247 -0.016691 -0.033760 0.001586
0.78849 5.92314 6.53451 -0.029216 0.030512 -0.010407
10.01298 3.53642 6.40034 0.020041 0.043592 0.009523
9.03390 5.18732 4.52609 -0.034149 0.012922 0.018332
2.86242 2.77929 5.41549 -0.004824 0.051046 -0.043556
9.65446 0.67636 0.37344 -0.017015 -0.025773 -0.019878
3.67406 5.98452 9.18064 0.012359 0.007757 0.050291
8.60715 8.05575 0.39953 0.003182 0.051134 0.025834
3.18064 0.04269 5.77590 -0.010175 -0.073954 0.001076
1.19819 8.41085 7.43968 -0.043618 0.013304 -0.040501
5.33921 3.00150 3.08639 0.019523 0.017134 -0.002624
7.61228 1.95398 1.75080 0.000060 0.041709 -0.039743
0.72737 0.95397 5.94014 -0.041326 -0.046443 0.039744
3.71894 5.02449 4.76192 0.023098 0.109163 0.042011
6.76177 9.94906 9.58694 -0.020291 0.022942 -0.010660
9.34581 0.01506 3.20114 0.017942 -0.014319 -0.010646
1.89184 4.23286 0.41666 0.057773 -0.019434 -0.030146
9.24702 10.12321 7.86186 0.015964 0.027346 0.015910
3.94528 5.50632 3.38825 0.020444 -0.022562 -0.039117
7.21870 9.30415 5.24222 -0.015885 0.015912 -0.051044
9.50430 5.52072 1.69021 -0.004776 -0.001368 0.039527
2.65222 4.02964 4.89229 -0.053894 -0.077909 -0.021073
2.75465 6.41123 9.05443 -0.081023 -0.009509 -0.039389
9.02378 9.00096 0.33780 0.011906 0.031738 -0.014812
3.22300 9.37255 5.17757 -0.008726 0.041914 -0.005952
2.03311 8.13434 6.91124 -0.013331 0.007785 0.070482
5.10119 2.84469 4.06577 -0.026879 -0.007475 0.035076
7.61597 2.70947 1.04846 0.023868 -0.019869 0.015877
0.04143 1.70721 6.03995 0.088524 0.006954 0.028303
6.91490 9.59622 8.55616 0.027927 0.018490 -0.006580
9.53885 0.70273 4.05314 0.008890 0.040493 -0.003326
1.26896 4.89541 9.97083 0.004720 -0.045198 0.041988
8.37790 0.47713 7.43744 -0.018238 0.041631 -0.009309
4.15929 6.57431 3.42105 -0.016232 -0.008752 0.013882
7.61242 9.43927 6.25294 0.002176 0.029627 0.053554
0.27273 5.16308 2.15610 -0.004613 0.021684 -0.001920
7.63476 0.39730 9.83814 -0.030035 0.016742 -0.021242
0.21407 9.78651 3.03304 -0.029220 -0.027359 -0.026073
1.59766 4.25652 1.47010 -0.010806 -0.024023 0.056464
8.90032 9.26241 8.43755 -0.014060 -0.024936 0.002769
3.04949 5.39558 2.74196 0.010037 -0.005715 -0.030933
6.79311 0.09863 4.91559 0.019688 0.001498 0.031699
9.12370 4.68876 1.07939 -0.000150 0.046106 -0.048076
3.43794 5.83432 5.32709 0.025178 -0.048231 0.034198
-----------------------------------------------------------------------------------
total drift: -0.007492 -0.030436 0.017956
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.8802549237 eV
energy without entropy= -629.8247328817 energy(sigma->0) = -629.86174758
d Force = 0.2800998E-03[ 0.330E-04, 0.527E-03] d Energy = 0.3122704E-03-0.322E-04
d Force = 0.1892442E+00[ 0.190E+00, 0.188E+00] d Ewald = 0.1892440E+00 0.209E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.8812531E-05 (-0.4216416E+00)
number of electron 379.0000012 magnetization
augmentation part 18.6682769 magnetization
free energy = -0.629880245640E+03 energy without entropy= -0.629824711798E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 2) ---------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) :-0.7561851E-02 (-0.8844643E-02)
number of electron 379.0000013 magnetization
augmentation part 18.6709830 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8860
0.8860
free energy = -0.629887807491E+03 energy without entropy= -0.629832274623E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 3) ---------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) : 0.6887501E-03 (-0.1645200E-03)
number of electron 379.0000013 magnetization
augmentation part 18.6696548 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5574
0.9853 2.1296
free energy = -0.629887118741E+03 energy without entropy= -0.629831596195E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 4) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) : 0.2026997E-03 (-0.2127879E-03)
number of electron 379.0000013 magnetization
augmentation part 18.6683570 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2806
2.1689 0.9049 0.7679
free energy = -0.629886916042E+03 energy without entropy= -0.629831401410E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 5) ---------------------------------------
eigenvalue-minimisations : 4376
total energy-change (2. order) : 0.9178744E-05 (-0.4351455E-04)
number of electron 379.0000013 magnetization
augmentation part 18.6688396 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2628
2.3704 0.8487 0.9161 0.9161
free energy = -0.629886906863E+03 energy without entropy= -0.629831387188E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 6) ---------------------------------------
eigenvalue-minimisations : 4424
total energy-change (2. order) : 0.6683149E-05 (-0.1603597E-04)
number of electron 379.0000013 magnetization
augmentation part 18.6689578 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2518
2.3574 0.9956 0.9956 0.9551 0.9551
free energy = -0.629886900180E+03 energy without entropy= -0.629831377379E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 7) ---------------------------------------
eigenvalue-minimisations : 2592
total energy-change (2. order) : 0.2454370E-05 (-0.1492538E-05)
number of electron 379.0000013 magnetization
augmentation part 18.6689578 magnetization
free energy = -0.629886897725E+03 energy without entropy= -0.629831372687E+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 -86.7306 2 -84.7497 3 -86.4487 4 -86.1223 5 -86.5096
6 -86.2595 7 -86.3505 8 -86.2543 9 -86.4629 10 -86.9844
11 -87.0627 12 -86.2668 13 -86.4703 14 -85.8659 15 -86.5749
16 -86.5728 17 -86.1744 18 -86.7571 19 -85.8035 20 -86.7659
21 -85.8693 22 -87.1049 23 -86.6697 24 -86.6224 25 -86.1643
26 -73.0924 27 -72.7490 28 -72.6049 29 -72.2955 30 -72.2895
31 -72.8883 32 -72.8029 33 -73.0360 34 -72.8770 35 -72.5762
36 -72.5377 37 -72.5337 38 -72.9971 39 -72.7082 40 -72.6628
41 -72.9389 42 -72.1461 43 -72.6999 44 -72.5409 45 -72.5203
46 -72.6959 47 -73.1092 48 -73.3286 49 -72.1645 50 -72.7665
51 -72.9072 52 -72.7919 53 -72.7138 54 -72.8247 55 -73.0414
56 -72.8805 57 -65.3236 58 -64.9247 59 -65.0942 60 -64.7906
61 -64.7556 62 -65.2013 63 -64.6159 64 -64.8124 65 -49.9566
66 -50.1518 67 -49.9052 68 -49.9605 69 -50.8483 70 -49.9628
71 -50.1601 72 -30.4416 73 -36.2059 74 -35.7191 75 -36.0974
76 -35.8291 77 -35.7035 78 -36.0392 79 -35.5496 80 -34.4549
81 -34.4035 82 -34.1322 83 -34.3684 84 -34.1477 85 -34.4298
86 -34.2917 87 -34.3469 88 -34.3905 89 -34.2787 90 -34.2381
91 -33.9547 92 -34.2259 93 -34.1653 94 -35.5236
E-fermi : 4.5419 XC(G=0): -9.0593 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2905 2.00000
2 -18.1660 2.00000
3 -18.0289 2.00000
4 -17.7283 2.00000
5 -17.6436 2.00000
6 -17.5964 2.00000
7 -17.4568 2.00000
8 -17.4084 2.00000
9 -17.3196 2.00000
10 -17.2647 2.00000
11 -17.1755 2.00000
12 -17.0608 2.00000
13 -17.0268 2.00000
14 -16.9501 2.00000
15 -16.8773 2.00000
16 -16.8268 2.00000
17 -16.7583 2.00000
18 -16.7465 2.00000
19 -16.7017 2.00000
20 -16.6252 2.00000
21 -16.5908 2.00000
22 -16.5634 2.00000
23 -16.5250 2.00000
24 -16.4144 2.00000
25 -16.3760 2.00000
26 -16.3255 2.00000
27 -16.2734 2.00000
28 -16.2468 2.00000
29 -16.2160 2.00000
30 -16.1032 2.00000
31 -15.8874 2.00000
32 -13.9224 2.00000
33 -13.5304 2.00000
34 -13.3957 2.00000
35 -13.2566 2.00000
36 -13.0403 2.00000
37 -12.9645 2.00000
38 -12.7003 2.00000
39 -12.6452 2.00000
40 -9.9922 2.00000
41 -9.9375 2.00000
42 -9.6274 2.00000
43 -9.4786 2.00000
44 -9.2326 2.00000
45 -9.1034 2.00000
46 -8.5285 2.00000
47 -7.5805 2.00000
48 -7.3132 2.00000
49 -7.0561 2.00000
50 -6.8499 2.00000
51 -6.7413 2.00000
52 -6.6539 2.00000
53 -6.6443 2.00000
54 -6.5067 2.00000
55 -6.3804 2.00000
56 -6.2775 2.00000
57 -6.0683 2.00000
58 -5.8215 2.00000
59 -5.7561 2.00000
60 -5.6105 2.00000
61 -5.5040 2.00000
62 -5.4416 2.00000
63 -5.2127 2.00000
64 -4.9989 2.00000
65 -4.9321 2.00000
66 -4.8785 2.00000
67 -4.8047 2.00000
68 -4.7490 2.00000
69 -4.6361 2.00000
70 -4.5065 2.00000
71 -4.4940 2.00000
72 -4.4370 2.00000
73 -4.3362 2.00000
74 -4.2755 2.00000
75 -4.1761 2.00000
76 -4.1268 2.00000
77 -4.0161 2.00000
78 -3.9115 2.00000
79 -3.8495 2.00000
80 -3.7989 2.00000
81 -3.7645 2.00000
82 -3.6977 2.00000
83 -3.6343 2.00000
84 -3.5873 2.00000
85 -3.5437 2.00000
86 -3.4998 2.00000
87 -3.4237 2.00000
88 -3.3791 2.00000
89 -3.3485 2.00000
90 -3.2960 2.00000
91 -3.1988 2.00000
92 -3.1003 2.00000
93 -3.0856 2.00000
94 -2.9657 2.00000
95 -2.9203 2.00000
96 -2.8658 2.00000
97 -2.7719 2.00000
98 -2.7343 2.00000
99 -2.6775 2.00000
100 -2.6481 2.00000
101 -2.6001 2.00000
102 -2.5223 2.00000
103 -2.4612 2.00000
104 -2.4408 2.00000
105 -2.3815 2.00000
106 -2.2925 2.00000
107 -2.2316 2.00000
108 -2.1842 2.00000
109 -2.1206 2.00000
110 -2.0785 2.00000
111 -2.0514 2.00000
112 -1.8971 2.00000
113 -1.8830 2.00000
114 -1.8117 2.00000
115 -1.7781 2.00000
116 -1.7031 2.00000
117 -1.6854 2.00000
118 -1.6320 2.00000
119 -1.5863 2.00000
120 -1.5194 2.00000
121 -1.4702 2.00000
122 -1.4225 2.00000
123 -1.3819 2.00000
124 -1.3082 2.00000
125 -1.2780 2.00000
126 -1.2564 2.00000
127 -1.2356 2.00000
128 -1.1769 2.00000
129 -1.0980 2.00000
130 -1.0459 2.00000
131 -1.0132 2.00000
132 -0.9992 2.00000
133 -0.9748 2.00000
134 -0.9155 2.00000
135 -0.8549 2.00000
136 -0.7963 2.00000
137 -0.7521 2.00000
138 -0.7420 2.00000
139 -0.6954 2.00000
140 -0.6540 2.00000
141 -0.6286 2.00000
142 -0.5540 2.00000
143 -0.5111 2.00000
144 -0.4924 2.00000
145 -0.4594 2.00000
146 -0.4383 2.00000
147 -0.4068 2.00000
148 -0.3482 2.00000
149 -0.3300 2.00000
150 -0.3053 2.00000
151 -0.2880 2.00000
152 -0.2487 2.00000
153 -0.2424 2.00000
154 -0.1752 2.00000
155 -0.1174 2.00000
156 -0.0067 2.00000
157 0.0012 2.00000
158 0.0287 2.00000
159 0.0964 2.00000
160 0.1594 2.00000
161 0.1958 2.00000
162 0.2293 2.00000
163 0.2427 2.00000
164 0.2929 2.00000
165 0.3489 2.00000
166 0.3867 2.00000
167 0.4710 2.00000
168 0.5003 2.00000
169 0.5421 2.00000
170 0.5695 2.00000
171 0.6104 2.00000
172 0.6568 2.00000
173 0.7757 2.00000
174 0.8451 2.00000
175 0.8994 2.00000
176 0.9208 2.00000
177 1.0560 2.00000
178 1.1719 2.00000
179 1.2399 2.00000
180 1.3032 2.00000
181 1.4795 2.00000
182 1.5364 2.00000
183 1.6580 2.00000
184 1.8721 2.00000
185 1.8906 2.00000
186 2.3153 2.00000
187 2.7188 2.00000
188 2.8709 2.00000
189 3.6046 2.00000
190 4.5471 0.95622
191 5.1284 -0.00027
192 5.9191 -0.00000
193 6.1952 -0.00000
194 6.6358 -0.00000
195 7.0520 -0.00000
196 7.0795 -0.00000
197 7.1366 -0.00000
198 7.4238 -0.00000
199 7.5113 -0.00000
200 7.5902 -0.00000
201 7.9387 -0.00000
202 7.9952 -0.00000
203 8.0922 -0.00000
204 8.1903 -0.00000
205 8.2532 -0.00000
206 8.2774 -0.00000
207 8.3824 -0.00000
208 8.4901 -0.00000
209 8.5472 -0.00000
210 8.5898 -0.00000
211 8.7094 -0.00000
212 8.7910 -0.00000
213 8.8372 -0.00000
214 8.9163 -0.00000
215 8.9469 -0.00000
216 8.9907 -0.00000
217 9.0665 -0.00000
218 9.0879 -0.00000
219 9.1500 -0.00000
220 9.2550 -0.00000
221 9.3041 -0.00000
222 9.3918 -0.00000
223 9.4545 -0.00000
224 9.5479 -0.00000
225 9.5531 -0.00000
226 9.6079 -0.00000
227 9.6796 -0.00000
228 9.7210 -0.00000
229 9.8558 -0.00000
230 9.9532 0.00000
231 9.9924 0.00000
232 10.0166 0.00000
233 10.0272 0.00000
234 10.1201 0.00000
235 10.2103 0.00000
236 10.2585 0.00000
237 10.3207 0.00000
238 10.3629 0.00000
239 10.4377 0.00000
240 10.4581 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2713 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 -4177.26073 -4103.16506 -3686.43977 330.16969 -373.65653 221.15087
Hartree 2621.63474 2576.70900 2843.21975 -5.38448 -247.29915 55.63113
E(xc) -1641.89608 -1641.50436 -1641.80986 0.23594 -0.51910 0.60409
Local -3711.97564 -3690.07626 -4376.04731 -299.68550 610.87155 -251.11615
n-local -103.84376 -100.91245 -98.42220 13.99175 -1.98797 -1.31042
augment 90.42330 88.97818 86.12663 -2.84510 -0.65182 -1.01942
Kinetic 6449.71654 6397.00235 6398.02818 -45.93607 10.95083 -32.56717
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.1760480 4.4090622 2.0330833 -9.4537622 -2.2921955 -8.6270761
in kB 6.3796220 6.7355906 3.1058797 -14.4422259 -3.5017176 -13.1793225
external PRESSURE = 5.4070307 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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0.449E+02 -.328E+02 0.101E+02 -.513E+02 0.357E+02 -.110E+02 0.638E+01 -.294E+01 0.809E+00 -.120E-03 -.110E-03 0.142E-03
-.282E+02 -.389E+02 -.984E+00 0.310E+02 0.451E+02 0.609E+00 -.278E+01 -.618E+01 0.358E+00 0.162E-03 0.337E-03 -.461E-04
0.166E+02 0.592E+02 0.348E+02 -.163E+02 -.649E+02 -.390E+02 -.303E+00 0.570E+01 0.415E+01 -.184E-03 0.909E-03 0.159E-03
-.621E+02 0.228E+02 0.241E+02 0.678E+02 -.245E+02 -.275E+02 -.575E+01 0.173E+01 0.344E+01 -.646E-04 0.427E-03 0.363E-03
0.414E+01 0.876E+01 -.545E+02 -.587E+01 -.983E+01 0.613E+02 0.171E+01 0.107E+01 -.683E+01 -.414E-03 0.375E-04 0.102E-03
-.140E+02 -.600E+02 0.334E+02 0.141E+02 0.651E+02 -.382E+02 -.870E-01 -.505E+01 0.468E+01 -.430E-04 0.108E-04 -.147E-04
0.411E+02 -.317E+02 0.836E+01 -.457E+02 0.370E+02 -.763E+01 0.458E+01 -.533E+01 -.699E+00 0.309E-03 0.308E-03 0.529E-03
-.892E+01 0.203E+02 0.402E+02 0.972E+01 -.220E+02 -.452E+02 -.778E+00 0.170E+01 0.496E+01 -.934E-04 0.549E-03 0.220E-03
0.352E+01 -.383E+02 -.218E+02 -.251E+01 0.415E+02 0.258E+02 -.101E+01 -.316E+01 -.397E+01 0.620E-03 0.291E-03 0.809E-04
0.239E+02 -.172E+02 0.153E+02 -.272E+02 0.205E+02 -.184E+02 0.328E+01 -.339E+01 0.306E+01 0.436E-04 -.278E-03 0.177E-03
0.313E+02 -.995E+01 0.202E+02 -.356E+02 0.126E+02 -.223E+02 0.429E+01 -.259E+01 0.213E+01 0.325E-03 0.848E-03 0.349E-03
0.101E+02 -.322E+02 0.858E+01 -.899E+01 0.378E+02 -.835E+01 -.111E+01 -.563E+01 -.216E+00 -.583E-04 -.499E-03 -.620E-03
-.145E+02 -.782E+01 -.372E+02 0.164E+02 0.851E+01 0.422E+02 -.198E+01 -.669E+00 -.500E+01 0.115E-03 0.489E-03 0.496E-03
-.362E+02 0.179E+02 -.143E+02 0.407E+02 -.197E+02 0.166E+02 -.455E+01 0.179E+01 -.230E+01 0.162E-03 -.529E-03 0.624E-05
-.289E+02 -.194E+02 -.104E+02 0.333E+02 0.225E+02 0.117E+02 -.437E+01 -.308E+01 -.130E+01 0.135E-03 0.439E-03 -.221E-03
-.377E+02 0.179E+02 0.112E+02 0.424E+02 -.197E+02 -.119E+02 -.471E+01 0.176E+01 0.694E+00 -.917E-04 0.494E-03 -.417E-04
0.176E+02 -.113E+02 -.422E+02 -.190E+02 0.114E+02 0.474E+02 0.139E+01 -.157E+00 -.517E+01 0.401E-03 -.374E-03 -.188E-03
0.111E+02 0.327E+02 -.185E+02 -.129E+02 -.370E+02 0.213E+02 0.179E+01 0.440E+01 -.285E+01 0.143E-03 0.369E-03 0.347E-03
0.446E+02 -.773E+01 0.329E+02 -.488E+02 0.722E+01 -.359E+02 0.428E+01 0.496E+00 0.300E+01 0.399E-04 -.690E-03 -.475E-03
-.109E+01 -.466E+02 0.148E+02 -.103E+01 0.515E+02 -.164E+02 0.214E+01 -.487E+01 0.164E+01 -.252E-03 0.592E-03 0.148E-03
0.148E+02 0.391E+02 0.243E+02 -.166E+02 -.432E+02 -.274E+02 0.184E+01 0.406E+01 0.304E+01 0.381E-04 -.461E-03 0.124E-03
0.222E+02 -.595E+02 -.450E+02 -.240E+02 0.651E+02 0.490E+02 0.178E+01 -.551E+01 -.392E+01 0.641E-04 -.629E-03 0.901E-04
-----------------------------------------------------------------------------------------------
0.523E+02 -.131E+03 -.293E+02 0.888E-13 0.355E-12 -.142E-13 -.523E+02 0.131E+03 0.293E+02 -.147E-01 0.856E-02 -.135E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.07880 6.61121 8.48238 -0.036735 -0.020479 -0.042077
7.97697 5.57572 8.30786 0.022035 -0.000154 -0.015725
3.66297 4.53935 -0.04347 0.029099 0.029651 0.025861
2.06330 8.21002 2.53282 0.049385 0.004633 0.013652
6.89880 8.36118 0.33103 0.011481 0.044361 -0.005382
6.23198 5.49808 6.81211 0.025985 0.020967 0.043487
2.18463 1.28879 5.16343 0.015429 -0.035709 0.013357
5.37158 4.63298 2.55326 -0.051163 -0.007842 0.016828
5.43679 1.03767 9.46156 -0.003085 -0.015192 -0.008601
0.16174 4.83938 5.46258 -0.043310 -0.006338 -0.031309
4.43137 0.08942 6.91154 -0.014486 -0.007643 0.023044
2.22287 2.53015 9.90946 0.014545 -0.008536 0.003145
9.95763 1.22794 9.00582 -0.051863 -0.017101 0.013446
8.65522 8.81177 4.22186 -0.017348 -0.001697 -0.003464
5.92161 1.69227 2.17761 0.011862 -0.029165 -0.024784
9.94771 6.97493 0.59663 -0.031660 -0.025464 -0.001814
8.76712 3.54684 7.49057 -0.003651 0.000318 -0.014285
6.14141 2.56809 7.07874 0.001964 0.013808 0.005332
1.34688 2.11880 2.40781 -0.034276 -0.004766 -0.027713
5.83441 8.15433 5.41392 0.047676 -0.032681 0.018758
0.24932 9.58227 6.55951 0.000079 -0.042685 -0.001015
4.98625 8.99251 2.64760 -0.022753 -0.007980 -0.002219
0.23258 6.97606 7.68547 -0.015077 0.006860 -0.012600
8.37883 5.83513 3.13571 0.025662 0.039169 0.031008
9.19696 1.25704 1.87394 -0.046224 0.012469 0.003608
5.96402 7.39288 9.55683 -0.021537 -0.021678 0.001211
4.99335 4.61260 0.92772 0.018003 -0.010855 -0.032618
2.02736 1.10644 3.54568 0.043076 -0.085179 -0.029874
2.25740 1.60249 1.10232 0.031192 -0.045567 -0.007528
3.64964 3.08406 9.24012 0.027874 -0.013874 -0.015103
5.49078 4.01807 6.67547 -0.001067 -0.019639 -0.006970
6.15935 8.25504 1.79609 -0.016969 -0.003888 0.008828
6.18124 6.56298 5.54374 -0.015682 -0.001186 -0.001309
4.21535 0.39824 8.51300 -0.008928 -0.031536 -0.057446
5.05557 1.54174 0.79177 -0.028057 0.025216 0.008626
8.36686 7.43321 3.42233 -0.005281 -0.006171 -0.012013
6.11495 2.32368 8.68504 0.021370 0.006256 -0.002443
5.42406 1.29296 6.36364 -0.009600 -0.004482 0.001343
0.44930 6.51162 9.27082 0.033496 -0.004294 0.016502
1.37936 1.64427 8.82913 -0.017145 -0.001948 -0.067921
1.37836 4.39965 4.47584 -0.000022 0.025398 0.034364
8.75971 6.96228 7.54196 -0.002520 -0.011904 0.038239
1.07830 7.82273 1.25120 -0.028017 0.023416 -0.022985
7.70215 2.58193 6.62291 0.021063 0.007599 0.039016
9.17723 2.66274 8.82806 -0.029009 0.022125 -0.043756
6.86918 5.28694 2.79847 0.007322 0.011253 0.007712
4.81123 8.30457 4.13627 0.020771 0.002976 -0.048643
5.03433 8.68332 6.79727 -0.032651 0.039908 0.019755
9.87129 8.61204 5.31875 -0.009305 0.031948 0.050242
3.53268 8.80035 1.90376 -0.013323 0.011968 0.023324
5.56499 0.32300 2.99404 -0.000966 0.016769 -0.016750
0.78877 5.92736 6.53058 -0.021000 0.024687 -0.005423
10.01329 3.53974 6.40340 0.002745 -0.004244 0.047351
9.03224 5.18503 4.52464 0.016794 -0.020832 0.068826
2.86450 2.77901 5.40978 0.033704 -0.049085 0.008701
9.65499 0.67550 0.37343 -0.029518 -0.029183 -0.023660
3.67157 5.98634 9.18410 -0.025613 0.043202 0.033410
8.60721 8.05636 0.39853 -0.010170 0.035808 0.027345
3.18227 0.04217 5.77302 -0.012825 -0.030322 0.026874
1.19605 8.41462 7.44150 -0.045317 0.011858 -0.010310
5.33826 3.00342 3.08390 0.024078 -0.023781 0.022595
7.60963 1.95344 1.75036 0.067022 -0.040429 0.004929
0.72860 0.95544 5.94134 0.027900 -0.016266 0.000292
3.72286 5.02636 4.75921 -0.019817 -0.067850 -0.054009
6.76088 9.94853 9.58606 -0.007389 0.008564 -0.009145
9.34824 0.01274 3.20144 -0.011027 0.006849 -0.014030
1.89542 4.23124 0.42568 0.044896 -0.039574 0.014869
9.24609 10.12804 7.86269 -0.025482 -0.020968 -0.019480
3.94609 5.50359 3.38125 -0.017478 0.003959 0.022896
7.21771 9.30282 5.24203 0.046071 0.009150 -0.006013
9.50507 5.52078 1.69240 0.008838 0.011671 -0.038652
2.65397 4.02743 4.89032 0.033060 0.085200 -0.044192
2.74885 6.40701 9.04956 -0.022271 -0.037487 -0.031849
9.02431 9.00104 0.33768 0.012337 0.043750 -0.018424
3.22521 9.37242 5.17535 -0.006640 0.019402 -0.021497
2.03491 8.13925 6.92073 0.019707 0.009611 0.044637
5.10074 2.84900 4.06478 -0.017161 -0.001626 -0.003897
7.61554 2.71018 1.05156 0.018710 0.020133 -0.022919
0.04967 1.71318 6.04685 0.056586 0.024124 0.032085
6.91642 9.59626 8.55492 0.021008 0.021058 0.012468
9.54598 0.70012 4.05324 0.003825 0.030244 -0.018263
1.26712 4.89675 9.99172 -0.015735 -0.021655 0.002277
8.37709 0.48176 7.43482 0.005232 0.020202 0.010703
4.15319 6.57299 3.41063 -0.007129 -0.002237 0.015572
7.61228 9.43759 6.25453 -0.021616 0.017584 0.000801
0.27602 5.16712 2.15547 -0.002585 0.014192 0.008561
7.63189 0.39861 9.83847 -0.017574 0.017750 -0.018837
0.21385 9.78200 3.02814 -0.007375 -0.036649 -0.024101
1.60778 4.24614 1.48170 -0.008879 -0.017345 0.060625
8.89945 9.26356 8.43599 -0.002521 0.023222 -0.020256
3.04837 5.38855 2.73742 0.032290 -0.014055 -0.019975
6.79326 0.09797 4.91743 0.016952 0.014098 0.020894
9.12780 4.68889 1.07938 -0.000162 0.037661 -0.042804
3.44093 5.83387 5.32221 -0.004130 0.048179 0.076686
-----------------------------------------------------------------------------------
total drift: 0.002015 -0.053545 0.018069
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.8868977253 eV
energy without entropy= -629.8313726875 energy(sigma->0) = -629.86838938
d Force = 0.6533353E-02[ 0.216E-02, 0.109E-01] d Energy = 0.6642802E-02-0.109E-03
d Force =-0.1057821E+01[-0.104E+01,-0.108E+01] d Ewald =-0.1057824E+01 0.323E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.006643 1 .order -0.006533 -0.010904 -0.002163
(g-gl).g = 0.164E-01 g.g = 0.165E-01 gl.gl = 0.206E-01
g(Force) = 0.165E-01 g(Stress)= 0.000E+00 ortho = 0.246E-03
gamma = 0.79729
trial = 0.65371
opt step = 0.80179 (harmonic = 0.81544) maximal distance =0.02562163
next E = -629.887144 (d E = -0.00689)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 1) ---------------------------------------
eigenvalue-minimisations : 3856
total energy-change (2. order) : 0.6441688E-04 (-0.2171318E-01)
number of electron 379.0000004 magnetization
augmentation part 18.6695326 magnetization
free energy = -0.629886835763E+03 energy without entropy= -0.629831305902E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 2) ---------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) :-0.3921101E-03 (-0.4590095E-03)
number of electron 379.0000004 magnetization
augmentation part 18.6699794 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8892
0.8892
free energy = -0.629887227873E+03 energy without entropy= -0.629831698205E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 3) ---------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) : 0.3585403E-04 (-0.8632224E-05)
number of electron 379.0000004 magnetization
augmentation part 18.6697343 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5534
0.9870 2.1199
free energy = -0.629887192019E+03 energy without entropy= -0.629831664598E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 4) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) : 0.1062124E-04 (-0.1055501E-04)
number of electron 379.0000004 magnetization
augmentation part 18.6695124 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2878
2.1653 0.8962 0.8019
free energy = -0.629887181398E+03 energy without entropy= -0.629831655341E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 5) ---------------------------------------
eigenvalue-minimisations : 2624
total energy-change (2. order) : 0.3694149E-06 (-0.2091337E-05)
number of electron 379.0000004 magnetization
augmentation part 18.6695124 magnetization
free energy = -0.629887181028E+03 energy without entropy= -0.629831653737E+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 -86.7306 2 -84.7494 3 -86.4464 4 -86.1204 5 -86.5108
6 -86.2594 7 -86.3542 8 -86.2531 9 -86.4606 10 -86.9867
11 -87.0640 12 -86.2700 13 -86.4703 14 -85.8630 15 -86.5762
16 -86.5742 17 -86.1765 18 -86.7578 19 -85.8036 20 -86.7634
21 -85.8702 22 -87.1031 23 -86.6680 24 -86.6224 25 -86.1653
26 -73.0925 27 -72.7475 28 -72.6073 29 -72.2989 30 -72.2901
31 -72.8900 32 -72.8039 33 -73.0335 34 -72.8774 35 -72.5757
36 -72.5356 37 -72.5333 38 -72.9976 39 -72.7084 40 -72.6667
41 -72.9390 42 -72.1424 43 -72.7009 44 -72.5442 45 -72.5241
46 -72.7005 47 -73.1053 48 -73.3263 49 -72.1621 50 -72.7654
51 -72.9075 52 -72.7922 53 -72.7183 54 -72.8244 55 -73.0460
56 -72.8823 57 -65.3220 58 -64.9255 59 -65.0957 60 -64.7898
61 -64.7556 62 -65.2013 63 -64.6185 64 -64.8093 65 -49.9563
66 -50.1506 67 -49.9051 68 -49.9608 69 -50.8451 70 -49.9621
71 -50.1604 72 -30.4403 73 -36.2010 74 -35.7204 75 -36.0995
76 -35.8310 77 -35.7014 78 -36.0416 79 -35.5532 80 -34.4535
81 -34.4005 82 -34.1356 83 -34.3661 84 -34.1449 85 -34.4246
86 -34.2916 87 -34.3475 88 -34.3911 89 -34.2785 90 -34.2350
91 -33.9521 92 -34.2250 93 -34.1654 94 -35.5254
E-fermi : 4.5427 XC(G=0): -9.0593 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2904 2.00000
2 -18.1672 2.00000
3 -18.0287 2.00000
4 -17.7299 2.00000
5 -17.6462 2.00000
6 -17.5991 2.00000
7 -17.4579 2.00000
8 -17.4081 2.00000
9 -17.3204 2.00000
10 -17.2649 2.00000
11 -17.1752 2.00000
12 -17.0609 2.00000
13 -17.0287 2.00000
14 -16.9527 2.00000
15 -16.8777 2.00000
16 -16.8269 2.00000
17 -16.7579 2.00000
18 -16.7484 2.00000
19 -16.7024 2.00000
20 -16.6257 2.00000
21 -16.5926 2.00000
22 -16.5641 2.00000
23 -16.5264 2.00000
24 -16.4157 2.00000
25 -16.3787 2.00000
26 -16.3267 2.00000
27 -16.2744 2.00000
28 -16.2501 2.00000
29 -16.2149 2.00000
30 -16.1082 2.00000
31 -15.8836 2.00000
32 -13.9164 2.00000
33 -13.5324 2.00000
34 -13.3923 2.00000
35 -13.2558 2.00000
36 -13.0411 2.00000
37 -12.9657 2.00000
38 -12.6992 2.00000
39 -12.6480 2.00000
40 -9.9898 2.00000
41 -9.9365 2.00000
42 -9.6280 2.00000
43 -9.4770 2.00000
44 -9.2318 2.00000
45 -9.1037 2.00000
46 -8.5261 2.00000
47 -7.5796 2.00000
48 -7.3148 2.00000
49 -7.0560 2.00000
50 -6.8505 2.00000
51 -6.7418 2.00000
52 -6.6548 2.00000
53 -6.6463 2.00000
54 -6.5079 2.00000
55 -6.3810 2.00000
56 -6.2771 2.00000
57 -6.0682 2.00000
58 -5.8244 2.00000
59 -5.7563 2.00000
60 -5.6107 2.00000
61 -5.5046 2.00000
62 -5.4416 2.00000
63 -5.2131 2.00000
64 -5.0004 2.00000
65 -4.9309 2.00000
66 -4.8798 2.00000
67 -4.8050 2.00000
68 -4.7492 2.00000
69 -4.6357 2.00000
70 -4.5060 2.00000
71 -4.4949 2.00000
72 -4.4378 2.00000
73 -4.3351 2.00000
74 -4.2745 2.00000
75 -4.1758 2.00000
76 -4.1278 2.00000
77 -4.0156 2.00000
78 -3.9113 2.00000
79 -3.8503 2.00000
80 -3.8001 2.00000
81 -3.7647 2.00000
82 -3.6982 2.00000
83 -3.6349 2.00000
84 -3.5866 2.00000
85 -3.5440 2.00000
86 -3.5002 2.00000
87 -3.4239 2.00000
88 -3.3789 2.00000
89 -3.3486 2.00000
90 -3.2953 2.00000
91 -3.2000 2.00000
92 -3.1009 2.00000
93 -3.0857 2.00000
94 -2.9662 2.00000
95 -2.9205 2.00000
96 -2.8658 2.00000
97 -2.7712 2.00000
98 -2.7349 2.00000
99 -2.6773 2.00000
100 -2.6480 2.00000
101 -2.6008 2.00000
102 -2.5223 2.00000
103 -2.4617 2.00000
104 -2.4410 2.00000
105 -2.3816 2.00000
106 -2.2926 2.00000
107 -2.2315 2.00000
108 -2.1856 2.00000
109 -2.1209 2.00000
110 -2.0785 2.00000
111 -2.0520 2.00000
112 -1.8977 2.00000
113 -1.8844 2.00000
114 -1.8119 2.00000
115 -1.7781 2.00000
116 -1.7029 2.00000
117 -1.6847 2.00000
118 -1.6333 2.00000
119 -1.5872 2.00000
120 -1.5198 2.00000
121 -1.4704 2.00000
122 -1.4228 2.00000
123 -1.3827 2.00000
124 -1.3082 2.00000
125 -1.2783 2.00000
126 -1.2566 2.00000
127 -1.2360 2.00000
128 -1.1771 2.00000
129 -1.0981 2.00000
130 -1.0461 2.00000
131 -1.0138 2.00000
132 -0.9992 2.00000
133 -0.9752 2.00000
134 -0.9162 2.00000
135 -0.8547 2.00000
136 -0.7964 2.00000
137 -0.7527 2.00000
138 -0.7429 2.00000
139 -0.6959 2.00000
140 -0.6556 2.00000
141 -0.6295 2.00000
142 -0.5546 2.00000
143 -0.5109 2.00000
144 -0.4921 2.00000
145 -0.4597 2.00000
146 -0.4389 2.00000
147 -0.4073 2.00000
148 -0.3485 2.00000
149 -0.3313 2.00000
150 -0.3057 2.00000
151 -0.2886 2.00000
152 -0.2492 2.00000
153 -0.2428 2.00000
154 -0.1766 2.00000
155 -0.1176 2.00000
156 -0.0072 2.00000
157 0.0013 2.00000
158 0.0292 2.00000
159 0.0976 2.00000
160 0.1590 2.00000
161 0.1957 2.00000
162 0.2291 2.00000
163 0.2414 2.00000
164 0.2930 2.00000
165 0.3481 2.00000
166 0.3870 2.00000
167 0.4704 2.00000
168 0.4995 2.00000
169 0.5413 2.00000
170 0.5710 2.00000
171 0.6100 2.00000
172 0.6560 2.00000
173 0.7753 2.00000
174 0.8450 2.00000
175 0.8992 2.00000
176 0.9209 2.00000
177 1.0561 2.00000
178 1.1714 2.00000
179 1.2404 2.00000
180 1.3021 2.00000
181 1.4801 2.00000
182 1.5366 2.00000
183 1.6587 2.00000
184 1.8720 2.00000
185 1.8891 2.00000
186 2.3176 2.00000
187 2.7201 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 -4177.92206 -4102.38343 -3686.32539 331.05870 -374.13586 221.67586
Hartree 2621.06490 2577.15041 2843.47477 -4.89502 -247.54047 55.73299
E(xc) -1641.90325 -1641.51239 -1641.81784 0.23556 -0.51796 0.60252
Local -3710.72303 -3691.22102 -4376.48669 -301.05244 611.58528 -251.68100
n-local -103.85524 -100.91996 -98.42768 14.02926 -2.01053 -1.26885
augment 90.42745 88.98097 86.13059 -2.85033 -0.64960 -1.02230
Kinetic 6449.72459 6397.00976 6398.10646 -46.02980 10.95137 -32.60036
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.1910411 4.4820124 2.0318861 -9.5040607 -2.3177835 -8.5611577
in kB 6.4025265 6.8470345 3.1040507 -14.5190653 -3.5408076 -13.0786210
external PRESSURE = 5.4512039 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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-.658E+01 0.260E+02 -.309E+01 0.336E+01 -.264E+02 0.595E+01 0.321E+01 0.408E+00 -.287E+01 -.612E-03 0.133E-02 -.404E-03
0.135E+02 -.248E+02 0.219E+02 -.188E+02 0.226E+02 -.246E+02 0.531E+01 0.225E+01 0.269E+01 0.256E-02 -.789E-03 -.825E-03
0.594E+02 -.571E+02 -.350E+02 -.596E+02 0.564E+02 0.347E+02 0.253E+00 0.654E+00 0.344E+00 0.140E-02 -.126E-02 0.391E-02
0.514E+01 0.224E+02 0.219E+00 -.257E+01 -.229E+02 -.120E+01 -.261E+01 0.485E+00 0.952E+00 0.767E-03 0.281E-02 0.901E-03
0.350E+02 -.451E+02 0.718E+02 -.324E+02 0.454E+02 -.761E+02 -.263E+01 -.382E+00 0.434E+01 0.124E-03 -.177E-02 -.319E-02
-.311E+02 -.353E+02 -.652E-02 0.320E+02 0.339E+02 -.231E+01 -.873E+00 0.140E+01 0.232E+01 -.446E-03 -.739E-04 0.208E-03
-.132E+02 0.508E+02 0.212E+02 0.117E+02 -.484E+02 -.212E+02 0.158E+01 -.238E+01 -.134E+00 0.515E-03 -.102E-02 0.880E-03
-.228E+02 -.358E+02 0.226E+01 0.248E+02 0.379E+02 -.248E+01 -.197E+01 -.205E+01 0.172E+00 0.234E-04 -.300E-02 0.344E-03
0.449E+02 -.327E+02 0.103E+02 -.512E+02 0.356E+02 -.111E+02 0.637E+01 -.292E+01 0.820E+00 -.170E-04 -.324E-04 0.139E-03
-.282E+02 -.389E+02 -.986E+00 0.310E+02 0.451E+02 0.610E+00 -.278E+01 -.618E+01 0.357E+00 0.228E-03 0.392E-03 -.140E-04
0.166E+02 0.592E+02 0.348E+02 -.163E+02 -.649E+02 -.390E+02 -.304E+00 0.570E+01 0.415E+01 -.147E-03 0.443E-03 -.378E-04
-.621E+02 0.228E+02 0.240E+02 0.679E+02 -.245E+02 -.274E+02 -.576E+01 0.173E+01 0.343E+01 -.235E-03 0.201E-03 0.280E-03
0.410E+01 0.874E+01 -.545E+02 -.582E+01 -.981E+01 0.613E+02 0.171E+01 0.106E+01 -.683E+01 -.334E-03 0.506E-04 0.186E-03
-.140E+02 -.600E+02 0.334E+02 0.141E+02 0.651E+02 -.381E+02 -.908E-01 -.506E+01 0.468E+01 -.423E-04 0.620E-03 -.664E-03
0.411E+02 -.317E+02 0.828E+01 -.456E+02 0.371E+02 -.754E+01 0.457E+01 -.534E+01 -.708E+00 0.110E-03 0.119E-03 0.271E-03
-.894E+01 0.203E+02 0.402E+02 0.974E+01 -.220E+02 -.452E+02 -.780E+00 0.170E+01 0.496E+01 -.982E-04 0.368E-03 0.211E-03
0.352E+01 -.383E+02 -.218E+02 -.250E+01 0.415E+02 0.258E+02 -.102E+01 -.316E+01 -.397E+01 0.487E-03 0.153E-03 0.596E-04
0.240E+02 -.172E+02 0.153E+02 -.273E+02 0.206E+02 -.183E+02 0.329E+01 -.339E+01 0.305E+01 0.258E-03 -.405E-03 0.242E-03
0.313E+02 -.993E+01 0.203E+02 -.356E+02 0.125E+02 -.224E+02 0.429E+01 -.259E+01 0.213E+01 0.501E-04 0.547E-03 0.284E-03
0.102E+02 -.322E+02 0.860E+01 -.905E+01 0.379E+02 -.837E+01 -.111E+01 -.563E+01 -.213E+00 0.536E-04 -.276E-03 -.375E-03
-.145E+02 -.781E+01 -.371E+02 0.164E+02 0.849E+01 0.421E+02 -.198E+01 -.667E+00 -.499E+01 0.120E-03 0.260E-03 0.520E-03
-.362E+02 0.178E+02 -.143E+02 0.408E+02 -.196E+02 0.166E+02 -.456E+01 0.179E+01 -.229E+01 0.202E-03 -.359E-03 -.591E-04
-.289E+02 -.194E+02 -.104E+02 0.333E+02 0.225E+02 0.117E+02 -.437E+01 -.308E+01 -.130E+01 0.142E-03 0.306E-03 -.151E-03
-.377E+02 0.179E+02 0.112E+02 0.424E+02 -.197E+02 -.119E+02 -.471E+01 0.177E+01 0.700E+00 0.185E-03 0.316E-03 -.764E-04
0.176E+02 -.113E+02 -.422E+02 -.190E+02 0.114E+02 0.474E+02 0.139E+01 -.148E+00 -.517E+01 0.335E-03 -.203E-03 -.559E-03
0.111E+02 0.327E+02 -.185E+02 -.129E+02 -.370E+02 0.213E+02 0.179E+01 0.440E+01 -.284E+01 0.835E-04 0.730E-04 0.386E-03
0.446E+02 -.770E+01 0.328E+02 -.489E+02 0.718E+01 -.359E+02 0.428E+01 0.500E+00 0.300E+01 0.167E-03 -.297E-03 -.405E-03
-.111E+01 -.466E+02 0.148E+02 -.101E+01 0.515E+02 -.165E+02 0.214E+01 -.487E+01 0.163E+01 -.298E-03 0.509E-03 -.746E-06
0.148E+02 0.391E+02 0.243E+02 -.166E+02 -.432E+02 -.274E+02 0.184E+01 0.406E+01 0.305E+01 -.937E-04 -.398E-03 -.448E-04
0.223E+02 -.595E+02 -.451E+02 -.241E+02 0.651E+02 0.491E+02 0.179E+01 -.552E+01 -.393E+01 -.851E-04 0.168E-03 0.440E-03
-----------------------------------------------------------------------------------------------
0.524E+02 -.131E+03 -.292E+02 0.391E-13 0.199E-12 0.853E-13 -.524E+02 0.131E+03 0.292E+02 -.512E-02 0.335E-02 0.214E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.07818 6.61174 8.48258 -0.039184 -0.023707 -0.042814
7.97612 5.57657 8.30786 0.032346 -0.001003 -0.020679
3.66300 4.53927 -0.04337 0.028560 0.040959 0.027057
2.06328 8.20894 2.53197 0.052596 0.006086 0.024664
6.89873 8.36120 0.33127 0.011090 0.046505 -0.006978
6.23116 5.49811 6.81185 0.028522 0.035846 0.043476
2.18500 1.28883 5.16313 0.010172 -0.046896 0.010938
5.37231 4.63317 2.55227 -0.071534 -0.011580 0.020962
5.43664 1.03731 9.46150 -0.002435 -0.016169 -0.009232
0.16160 4.83947 5.46289 -0.036579 0.000323 -0.054134
4.43145 0.08989 6.91113 -0.005639 -0.015663 0.030995
2.22242 2.53000 9.91014 0.026495 0.006387 -0.018964
9.95700 1.22869 9.00615 -0.054843 -0.030438 0.013617
8.65564 8.81127 4.22207 -0.025216 0.009127 -0.001866
5.92099 1.69205 2.17747 0.009423 -0.031371 -0.024900
9.94756 6.97495 0.59622 -0.032381 -0.032060 -0.002895
8.76708 3.54701 7.49133 -0.012859 0.017312 -0.026831
6.14167 2.56850 7.07904 -0.014803 0.005126 0.014230
1.34736 2.11753 2.40786 -0.049381 0.009118 -0.030579
5.83409 8.15421 5.41371 0.044147 -0.034081 0.022423
0.24931 9.58310 6.55967 -0.012537 -0.052667 -0.007314
4.98610 8.99238 2.64736 -0.031615 -0.012280 0.013182
0.23306 6.97642 7.68517 -0.033069 0.007851 -0.014918
8.37857 5.83448 3.13550 0.040618 0.062579 0.039966
9.19712 1.25646 1.87379 -0.062995 0.021148 0.013510
5.96357 7.39326 9.55710 -0.022477 -0.024054 0.002387
4.99384 4.61289 0.92697 0.023160 -0.013095 -0.034496
2.02713 1.10553 3.54545 0.051101 -0.093342 -0.019040
2.25709 1.60171 1.10193 0.037014 -0.055752 -0.000673
3.64903 3.08505 9.23977 0.017306 -0.032713 -0.015339
5.49054 4.01820 6.67572 -0.004954 -0.026425 -0.007535
6.15971 8.25535 1.79681 -0.006429 -0.008460 -0.005356
6.18072 6.56272 5.54303 -0.014650 -0.003970 0.005740
4.21548 0.39830 8.51295 -0.016751 -0.033586 -0.069972
5.05460 1.54097 0.79151 -0.024373 0.027744 0.019888
8.36784 7.43295 3.42262 -0.010484 -0.025115 -0.020374
6.11436 2.32366 8.68552 0.026053 0.011829 -0.013371
5.42462 1.29325 6.36356 -0.013978 -0.005132 0.003603
0.44934 6.51123 9.27010 0.034463 -0.005655 0.032760
1.37817 1.64502 8.82946 0.000978 0.005378 -0.066851
1.37893 4.39911 4.47657 -0.024822 0.035304 0.034002
8.76000 6.96284 7.54171 -0.004228 -0.016956 0.040525
1.07791 7.82283 1.25078 -0.029153 0.022349 -0.031105
7.70193 2.58231 6.62339 0.037675 0.009791 0.037232
9.17655 2.66320 8.82847 -0.028604 0.021432 -0.032864
6.86911 5.28736 2.79800 0.010523 0.010937 0.006893
4.81086 8.30410 4.13612 0.020365 0.007043 -0.052171
5.03431 8.68328 6.79749 -0.033969 0.046099 0.014989
9.87173 8.61186 5.31868 -0.002698 0.043123 0.065818
3.53275 8.79935 1.90348 -0.013427 0.014856 0.018744
5.56390 0.32294 2.99440 0.002807 0.027820 -0.021160
0.78883 5.92831 6.52969 -0.019202 0.022575 -0.003986
10.01336 3.54049 6.40409 -0.001425 -0.015613 0.055663
9.03187 5.18452 4.52431 0.028218 -0.028095 0.080267
2.86497 2.77895 5.40848 0.042427 -0.071784 0.021344
9.65511 0.67530 0.37342 -0.031885 -0.030266 -0.024679
3.67100 5.98675 9.18488 -0.034778 0.050928 0.029257
8.60722 8.05649 0.39831 -0.012951 0.032399 0.027815
3.18264 0.04206 5.77237 -0.013581 -0.020549 0.032615
1.19557 8.41547 7.44191 -0.045480 0.011572 -0.003451
5.33805 3.00386 3.08333 0.025352 -0.033188 0.028272
7.60903 1.95332 1.75025 0.082407 -0.058590 0.014693
0.72888 0.95577 5.94161 0.043042 -0.008993 -0.008462
3.72375 5.02679 4.75859 -0.030342 -0.107572 -0.076078
6.76068 9.94840 9.58586 -0.004429 0.005282 -0.009037
9.34879 0.01222 3.20150 -0.017938 0.012343 -0.014868
1.89623 4.23087 0.42772 0.041365 -0.043564 0.024198
9.24588 10.12913 7.86288 -0.034498 -0.030418 -0.027364
3.94628 5.50297 3.37967 -0.027137 0.008766 0.037199
7.21748 9.30252 5.24199 0.060256 0.007720 0.003875
9.50524 5.52079 1.69290 0.013598 0.014490 -0.055590
2.65436 4.02693 4.88988 0.051624 0.122437 -0.050383
2.74753 6.40606 9.04845 -0.008185 -0.043964 -0.029850
9.02443 9.00106 0.33766 0.012531 0.046259 -0.019185
3.22571 9.37239 5.17484 -0.006036 0.014392 -0.024886
2.03531 8.14036 6.92288 0.027294 0.010056 0.038971
5.10064 2.84998 4.06456 -0.014802 -0.000428 -0.012562
7.61544 2.71034 1.05226 0.017700 0.028597 -0.031037
0.05154 1.71454 6.04841 0.050009 0.027430 0.032881
6.91676 9.59626 8.55464 0.019542 0.021606 0.016868
9.54760 0.69953 4.05326 0.002795 0.027764 -0.021725
1.26670 4.89705 9.99645 -0.020162 -0.016517 -0.006320
8.37690 0.48281 7.43422 0.010844 0.015246 0.015354
4.15181 6.57270 3.40827 -0.004934 -0.000969 0.015887
7.61225 9.43721 6.25489 -0.026795 0.014802 -0.010975
0.27677 5.16803 2.15533 -0.002303 0.012567 0.010878
7.63124 0.39891 9.83854 -0.014616 0.017915 -0.018301
0.21380 9.78097 3.02703 -0.002662 -0.038662 -0.023581
1.61008 4.24379 1.48432 -0.007942 -0.015998 0.060936
8.89925 9.26383 8.43564 0.000177 0.033927 -0.025301
3.04812 5.38696 2.73640 0.037687 -0.016000 -0.017416
6.79329 0.09782 4.91784 0.016433 0.016861 0.018398
9.12873 4.68892 1.07937 -0.000026 0.035712 -0.041561
3.44161 5.83376 5.32110 -0.010542 0.069620 0.086033
-----------------------------------------------------------------------------------
total drift: -0.007933 -0.051893 0.016961
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.8871810283 eV
energy without entropy= -629.8316537372 energy(sigma->0) = -629.86867193
d Force = 0.2565474E-03[ 0.232E-04, 0.490E-03] d Energy = 0.2833029E-03-0.268E-04
d Force =-0.2346999E+00[-0.234E+00,-0.236E+00] d Ewald =-0.2346994E+00-0.515E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.5509401E-03 (-0.4100563E+00)
number of electron 378.9999947 magnetization
augmentation part 18.6679618 magnetization
free energy = -0.629886630458E+03 energy without entropy= -0.629831110063E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 2) ---------------------------------------
eigenvalue-minimisations : 4440
total energy-change (2. order) :-0.7440766E-02 (-0.8659704E-02)
number of electron 378.9999947 magnetization
augmentation part 18.6689137 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8767
0.8767
free energy = -0.629894071223E+03 energy without entropy= -0.629838551852E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 3) ---------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) : 0.6647518E-03 (-0.1646291E-03)
number of electron 378.9999947 magnetization
augmentation part 18.6680759 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5222
1.0007 2.0437
free energy = -0.629893406471E+03 energy without entropy= -0.629837894963E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 4) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) : 0.2115866E-03 (-0.1917097E-03)
number of electron 378.9999947 magnetization
augmentation part 18.6671685 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2743
2.1190 0.9409 0.7629
free energy = -0.629893194885E+03 energy without entropy= -0.629837690622E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 5) ---------------------------------------
eigenvalue-minimisations : 4408
total energy-change (2. order) : 0.8108509E-06 (-0.4125753E-04)
number of electron 378.9999947 magnetization
augmentation part 18.6674640 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2559
2.3010 0.8455 0.9385 0.9385
free energy = -0.629893194074E+03 energy without entropy= -0.629837686744E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 6) ---------------------------------------
eigenvalue-minimisations : 4368
total energy-change (2. order) : 0.5520986E-05 (-0.1637207E-04)
number of electron 378.9999947 magnetization
augmentation part 18.6676634 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2455
2.3261 1.0079 1.0079 0.9428 0.9428
free energy = -0.629893188553E+03 energy without entropy= -0.629837678857E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 7) ---------------------------------------
eigenvalue-minimisations : 2576
total energy-change (2. order) : 0.1612883E-05 (-0.1399905E-05)
number of electron 378.9999947 magnetization
augmentation part 18.6676634 magnetization
free energy = -0.629893186940E+03 energy without entropy= -0.629837677027E+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 -86.7359 2 -84.7506 3 -86.4419 4 -86.1154 5 -86.5153
6 -86.2676 7 -86.3371 8 -86.2583 9 -86.4674 10 -86.9894
11 -87.0519 12 -86.2732 13 -86.4642 14 -85.8694 15 -86.5848
16 -86.5717 17 -86.1702 18 -86.7548 19 -85.8056 20 -86.7740
21 -85.8601 22 -87.0978 23 -86.6607 24 -86.6331 25 -86.1672
26 -73.0798 27 -72.7578 28 -72.5943 29 -72.3010 30 -72.2796
31 -72.8943 32 -72.8055 33 -73.0467 34 -72.8809 35 -72.5835
36 -72.5498 37 -72.5321 38 -72.9861 39 -72.6998 40 -72.6535
41 -72.9408 42 -72.1402 43 -72.6859 44 -72.5461 45 -72.5317
46 -72.7068 47 -73.0980 48 -73.3188 49 -72.1619 50 -72.7745
51 -72.9058 52 -72.7846 53 -72.7198 54 -72.8421 55 -73.0231
56 -72.8888 57 -65.3220 58 -64.9255 59 -65.0835 60 -64.7845
61 -64.7551 62 -65.2112 63 -64.6073 64 -64.8265 65 -49.9639
66 -50.1497 67 -49.9121 68 -49.9520 69 -50.8538 70 -49.9689
71 -50.1648 72 -30.4417 73 -36.1998 74 -35.7131 75 -36.0937
76 -35.8254 77 -35.7002 78 -36.0328 79 -35.5383 80 -34.4630
81 -34.3868 82 -34.1320 83 -34.3593 84 -34.1537 85 -34.4245
86 -34.2936 87 -34.3602 88 -34.3851 89 -34.2695 90 -34.2354
91 -33.9622 92 -34.2250 93 -34.1737 94 -35.4916
E-fermi : 4.5417 XC(G=0): -9.0594 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2873 2.00000
2 -18.1629 2.00000
3 -18.0270 2.00000
4 -17.7263 2.00000
5 -17.6372 2.00000
6 -17.5943 2.00000
7 -17.4606 2.00000
8 -17.3933 2.00000
9 -17.3274 2.00000
10 -17.2595 2.00000
11 -17.1776 2.00000
12 -17.0648 2.00000
13 -17.0255 2.00000
14 -16.9548 2.00000
15 -16.8758 2.00000
16 -16.8208 2.00000
17 -16.7576 2.00000
18 -16.7455 2.00000
19 -16.6981 2.00000
20 -16.6278 2.00000
21 -16.5913 2.00000
22 -16.5642 2.00000
23 -16.5278 2.00000
24 -16.4199 2.00000
25 -16.3828 2.00000
26 -16.3243 2.00000
27 -16.2720 2.00000
28 -16.2507 2.00000
29 -16.2210 2.00000
30 -16.1056 2.00000
31 -15.8789 2.00000
32 -13.9269 2.00000
33 -13.5240 2.00000
34 -13.3887 2.00000
35 -13.2557 2.00000
36 -13.0375 2.00000
37 -12.9639 2.00000
38 -12.6973 2.00000
39 -12.6376 2.00000
40 -9.9883 2.00000
41 -9.9377 2.00000
42 -9.6309 2.00000
43 -9.4794 2.00000
44 -9.2301 2.00000
45 -9.1057 2.00000
46 -8.5356 2.00000
47 -7.5765 2.00000
48 -7.3188 2.00000
49 -7.0532 2.00000
50 -6.8470 2.00000
51 -6.7423 2.00000
52 -6.6550 2.00000
53 -6.6345 2.00000
54 -6.5065 2.00000
55 -6.3755 2.00000
56 -6.2751 2.00000
57 -6.0718 2.00000
58 -5.8171 2.00000
59 -5.7540 2.00000
60 -5.6109 2.00000
61 -5.5047 2.00000
62 -5.4419 2.00000
63 -5.2123 2.00000
64 -5.0013 2.00000
65 -4.9318 2.00000
66 -4.8777 2.00000
67 -4.8048 2.00000
68 -4.7512 2.00000
69 -4.6370 2.00000
70 -4.5052 2.00000
71 -4.4901 2.00000
72 -4.4367 2.00000
73 -4.3356 2.00000
74 -4.2754 2.00000
75 -4.1731 2.00000
76 -4.1250 2.00000
77 -4.0155 2.00000
78 -3.9092 2.00000
79 -3.8504 2.00000
80 -3.8010 2.00000
81 -3.7645 2.00000
82 -3.6970 2.00000
83 -3.6359 2.00000
84 -3.5869 2.00000
85 -3.5415 2.00000
86 -3.5022 2.00000
87 -3.4266 2.00000
88 -3.3803 2.00000
89 -3.3487 2.00000
90 -3.2946 2.00000
91 -3.1952 2.00000
92 -3.0986 2.00000
93 -3.0854 2.00000
94 -2.9646 2.00000
95 -2.9167 2.00000
96 -2.8659 2.00000
97 -2.7720 2.00000
98 -2.7327 2.00000
99 -2.6752 2.00000
100 -2.6465 2.00000
101 -2.5968 2.00000
102 -2.5191 2.00000
103 -2.4645 2.00000
104 -2.4390 2.00000
105 -2.3806 2.00000
106 -2.2920 2.00000
107 -2.2301 2.00000
108 -2.1826 2.00000
109 -2.1224 2.00000
110 -2.0747 2.00000
111 -2.0497 2.00000
112 -1.9007 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 -4177.11347 -4101.06966 -3688.72783 332.50886 -378.77951 221.43295
Hartree 2620.30053 2578.04640 2843.27319 -3.79412 -249.82586 55.45325
E(xc) -1641.86467 -1641.47685 -1641.78038 0.24545 -0.51208 0.59920
Local -3710.40592 -3693.50223 -4374.38623 -303.42695 618.38966 -251.08957
n-local -103.74067 -100.72283 -98.41556 13.92745 -2.16915 -1.23254
augment 90.40719 88.96669 86.14476 -2.85552 -0.63225 -1.02458
Kinetic 6449.34648 6396.62562 6398.27561 -46.28863 10.99382 -32.61698
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.3071383 4.2448014 1.7612222 -9.6834553 -2.5353694 -8.4782661
in kB 6.5798846 6.4846543 2.6905657 -14.7931210 -3.8732070 -12.9519900
external PRESSURE = 5.2517015 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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0.372E+02 0.625E+02 0.385E+02 -.516E+02 -.676E+02 -.325E+02 0.143E+02 0.511E+01 -.601E+01 -.863E-03 -.257E-02 0.560E-03
-.523E+02 -.640E+00 -.757E+02 0.720E+02 -.320E+01 0.926E+02 -.197E+02 0.389E+01 -.170E+02 0.418E-02 -.304E-02 -.678E-02
-.393E+02 0.489E+02 -.651E+02 0.428E+02 -.674E+02 0.676E+02 -.357E+01 0.185E+02 -.252E+01 -.314E-02 -.660E-03 -.131E-03
0.453E+02 -.625E+02 0.282E+02 -.412E+02 0.617E+02 -.256E+02 -.415E+01 0.824E+00 -.263E+01 -.187E-02 0.206E-02 0.374E-02
-.134E+02 0.423E+02 -.635E+01 0.990E+01 -.511E+02 0.664E+01 0.347E+01 0.883E+01 -.269E+00 -.160E-02 -.218E-03 0.203E-02
0.507E+02 0.586E+02 0.743E+00 -.545E+02 -.549E+02 0.442E+01 0.379E+01 -.376E+01 -.511E+01 0.132E-02 0.135E-03 -.213E-02
-.116E+03 -.976E+01 -.748E+02 0.116E+03 0.194E+02 0.927E+02 -.590E+00 -.965E+01 -.180E+02 -.484E-02 0.121E-02 0.738E-03
-.181E+02 -.675E+01 -.489E+02 0.153E+02 0.752E+01 0.430E+02 0.275E+01 -.802E+00 0.590E+01 0.180E-03 0.341E-02 -.121E-02
-.728E+02 -.658E+02 -.588E+02 0.728E+02 0.599E+02 0.672E+02 0.356E-01 0.592E+01 -.850E+01 0.701E-03 -.168E-03 0.159E-02
0.276E+02 -.431E+01 0.154E+02 -.242E+02 0.861E+00 -.144E+02 -.345E+01 0.344E+01 -.102E+01 0.133E-02 0.145E-02 0.296E-03
-.256E+02 -.475E+02 -.639E+02 0.447E+02 0.355E+02 0.727E+02 -.192E+02 0.122E+02 -.876E+01 0.291E-02 -.511E-02 -.730E-02
-.654E+01 0.262E+02 -.305E+01 0.333E+01 -.266E+02 0.589E+01 0.321E+01 0.447E+00 -.284E+01 -.223E-03 -.773E-05 0.181E-03
0.138E+02 -.250E+02 0.214E+02 -.191E+02 0.228E+02 -.241E+02 0.530E+01 0.222E+01 0.263E+01 -.462E-03 -.122E-02 -.145E-02
0.597E+02 -.572E+02 -.350E+02 -.599E+02 0.566E+02 0.347E+02 0.174E+00 0.671E+00 0.392E+00 0.264E-02 -.356E-03 0.658E-02
0.526E+01 0.223E+02 0.583E+00 -.267E+01 -.228E+02 -.157E+01 -.262E+01 0.473E+00 0.927E+00 -.208E-02 0.151E-02 0.142E-04
0.351E+02 -.452E+02 0.714E+02 -.325E+02 0.456E+02 -.757E+02 -.265E+01 -.390E+00 0.435E+01 0.445E-03 -.267E-02 -.332E-02
-.310E+02 -.353E+02 0.191E+00 0.319E+02 0.339E+02 -.250E+01 -.911E+00 0.137E+01 0.234E+01 0.797E-03 -.119E-02 -.523E-03
-.131E+02 0.511E+02 0.210E+02 0.116E+02 -.487E+02 -.208E+02 0.159E+01 -.237E+01 -.151E+00 -.289E-03 -.142E-03 0.109E-02
-.227E+02 -.351E+02 0.191E+01 0.247E+02 0.371E+02 -.208E+01 -.199E+01 -.212E+01 0.197E+00 -.500E-04 0.772E-03 -.270E-02
0.449E+02 -.321E+02 0.109E+02 -.513E+02 0.350E+02 -.118E+02 0.640E+01 -.287E+01 0.881E+00 0.376E-03 -.151E-03 0.290E-03
-.282E+02 -.387E+02 -.931E+00 0.310E+02 0.449E+02 0.552E+00 -.278E+01 -.616E+01 0.361E+00 -.566E-03 -.227E-03 0.383E-03
0.165E+02 0.592E+02 0.349E+02 -.162E+02 -.649E+02 -.390E+02 -.308E+00 0.570E+01 0.417E+01 0.274E-03 0.123E-03 -.237E-03
-.623E+02 0.227E+02 0.234E+02 0.681E+02 -.244E+02 -.267E+02 -.579E+01 0.172E+01 0.337E+01 0.843E-04 -.352E-03 -.163E-04
0.401E+01 0.864E+01 -.545E+02 -.575E+01 -.970E+01 0.613E+02 0.172E+01 0.104E+01 -.684E+01 0.174E-03 0.691E-03 -.523E-03
-.140E+02 -.600E+02 0.331E+02 0.141E+02 0.650E+02 -.377E+02 -.889E-01 -.505E+01 0.463E+01 -.304E-04 0.499E-03 0.219E-03
0.406E+02 -.319E+02 0.791E+01 -.450E+02 0.373E+02 -.713E+01 0.452E+01 -.537E+01 -.748E+00 -.207E-03 0.375E-03 -.112E-04
-.902E+01 0.203E+02 0.403E+02 0.983E+01 -.220E+02 -.452E+02 -.798E+00 0.170E+01 0.497E+01 -.124E-03 0.135E-04 0.232E-03
0.345E+01 -.383E+02 -.218E+02 -.242E+01 0.415E+02 0.257E+02 -.104E+01 -.315E+01 -.396E+01 -.333E-03 0.111E-03 -.340E-03
0.242E+02 -.173E+02 0.148E+02 -.275E+02 0.207E+02 -.178E+02 0.331E+01 -.340E+01 0.299E+01 -.324E-03 0.407E-03 0.395E-03
0.312E+02 -.992E+01 0.204E+02 -.355E+02 0.125E+02 -.226E+02 0.427E+01 -.260E+01 0.214E+01 -.132E-03 0.435E-04 0.224E-03
0.103E+02 -.323E+02 0.865E+01 -.925E+01 0.380E+02 -.843E+01 -.108E+01 -.564E+01 -.192E+00 0.387E-03 -.482E-03 -.615E-03
-.144E+02 -.779E+01 -.371E+02 0.163E+02 0.847E+01 0.421E+02 -.196E+01 -.669E+00 -.499E+01 -.437E-04 -.181E-03 -.444E-05
-.362E+02 0.178E+02 -.143E+02 0.408E+02 -.195E+02 0.166E+02 -.456E+01 0.177E+01 -.229E+01 -.681E-04 -.129E-03 0.234E-03
-.289E+02 -.195E+02 -.105E+02 0.333E+02 0.226E+02 0.118E+02 -.437E+01 -.309E+01 -.130E+01 -.193E-03 0.537E-04 0.182E-03
-.376E+02 0.180E+02 0.112E+02 0.423E+02 -.198E+02 -.120E+02 -.470E+01 0.178E+01 0.723E+00 -.480E-03 -.111E-03 -.721E-04
0.176E+02 -.111E+02 -.421E+02 -.189E+02 0.112E+02 0.472E+02 0.135E+01 -.119E+00 -.514E+01 0.323E-03 0.276E-03 0.563E-03
0.111E+02 0.328E+02 -.184E+02 -.129E+02 -.372E+02 0.212E+02 0.178E+01 0.441E+01 -.284E+01 -.461E-03 -.397E-04 0.924E-04
0.447E+02 -.755E+01 0.327E+02 -.489E+02 0.701E+01 -.357E+02 0.428E+01 0.520E+00 0.300E+01 0.263E-03 -.412E-03 -.187E-03
-.114E+01 -.466E+02 0.148E+02 -.983E+00 0.515E+02 -.164E+02 0.214E+01 -.487E+01 0.162E+01 0.906E-04 0.138E-03 -.262E-03
0.147E+02 0.392E+02 0.243E+02 -.166E+02 -.433E+02 -.274E+02 0.183E+01 0.406E+01 0.306E+01 -.272E-03 0.128E-03 0.381E-03
0.222E+02 -.592E+02 -.449E+02 -.239E+02 0.645E+02 0.488E+02 0.175E+01 -.544E+01 -.387E+01 0.194E-03 -.370E-04 -.125E-03
-----------------------------------------------------------------------------------------------
0.526E+02 -.132E+03 -.286E+02 0.888E-13 -.327E-12 -.206E-12 -.526E+02 0.132E+03 0.286E+02 -.130E-01 -.798E-02 -.993E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.07448 6.61302 8.48194 -0.035435 0.008854 0.019809
7.97383 5.57985 8.30716 0.051471 -0.007396 -0.018671
3.66406 4.54031 -0.04209 -0.007063 0.028906 -0.019551
2.06490 8.20492 2.52947 -0.002549 -0.013162 0.014801
6.89882 8.36279 0.33199 -0.029805 -0.006744 -0.013922
6.22889 5.49941 6.81225 0.027325 0.013472 0.028072
2.18674 1.28748 5.16234 0.008006 -0.040559 -0.037150
5.37283 4.63352 2.54911 -0.040382 -0.027661 0.017653
5.43599 1.03534 9.46097 -0.035195 0.020638 -0.014266
0.15981 4.83981 5.46234 0.057029 -0.008973 0.031940
4.43157 0.09123 6.91053 0.005724 -0.019401 -0.035967
2.22157 2.52965 9.91220 0.035941 -0.009034 -0.097952
9.95272 1.23065 9.00790 -0.014120 -0.025407 -0.038316
8.65643 8.80958 4.22285 0.014828 0.048780 0.007727
5.91888 1.69018 2.17607 0.016232 0.010967 -0.003086
9.94590 6.97396 0.59449 -0.006043 0.006671 -0.018184
8.76648 3.54821 7.49341 -0.033940 0.078529 -0.037972
6.14221 2.57027 7.08070 -0.044594 -0.051158 0.007798
1.34758 2.11286 2.40706 -0.034004 -0.014856 -0.006630
5.83428 8.15259 5.41365 -0.023631 0.047136 0.003438
0.24886 9.58460 6.56005 -0.025430 0.024110 0.007476
4.98450 8.99148 2.64685 -0.004319 0.017283 0.028043
0.23385 6.97810 7.68353 -0.052530 -0.003130 0.013625
8.37890 5.83403 3.13599 0.050969 0.021646 0.021707
9.19568 1.25488 1.87366 -0.018086 -0.002165 0.017097
5.96107 7.39394 9.55824 -0.022538 -0.022126 -0.004401
4.99654 4.61357 0.92291 0.062071 -0.014840 0.008745
2.02789 1.09889 3.54392 0.039186 -0.071527 -0.012206
2.25708 1.59684 1.10036 0.026569 -0.054949 0.008972
3.64722 3.08784 9.23792 -0.011927 -0.052217 -0.001226
5.48946 4.01784 6.67647 -0.001961 0.025853 -0.008447
6.16087 8.25626 1.79945 0.021547 -0.006381 -0.058555
6.17821 6.56159 5.54041 -0.007676 -0.035214 0.032405
4.21540 0.39741 8.51044 -0.023560 -0.007056 0.000554
5.04998 1.53884 0.79117 0.008890 0.017249 0.000230
8.37134 7.43113 3.42310 -0.014015 0.004836 -0.003165
6.11288 2.32400 8.68695 0.022553 -0.002259 -0.003251
5.42634 1.29419 6.36335 -0.015324 -0.002245 0.018827
0.45063 6.50953 9.26839 0.019324 -0.007379 0.043441
1.37354 1.64815 8.82853 0.034264 0.042214 -0.016846
1.38034 4.39813 4.48055 -0.051446 0.055199 0.006387
8.76102 6.96447 7.54207 -0.030112 -0.014143 0.035731
1.07541 7.82397 1.24809 -0.000277 0.026707 -0.006368
7.70229 2.58414 6.62649 0.027157 -0.000140 0.009931
9.17297 2.66571 8.82899 -0.010732 -0.018602 0.038413
6.86917 5.28936 2.79639 0.005746 0.000968 0.009211
4.81011 8.30251 4.13379 0.050266 -0.010084 0.036467
5.03310 8.68463 6.79885 0.018391 -0.009844 -0.047200
9.87334 8.61256 5.32058 -0.042709 0.031124 0.014388
3.53258 8.79594 1.90302 -0.007618 0.029365 -0.017523
5.55969 0.32359 2.99509 0.000599 0.001265 -0.025001
0.78845 5.93279 6.52608 -0.026042 -0.006767 -0.024598
10.01359 3.54291 6.40864 0.021427 -0.001602 0.025273
9.03133 5.18156 4.52567 -0.031336 -0.003282 0.009970
2.86821 2.77633 5.40413 0.042054 0.047415 -0.015323
9.65453 0.67354 0.37259 -0.052593 -0.024509 0.023929
3.66764 5.99005 9.18892 -0.002716 0.041281 0.022181
8.60685 8.05810 0.39834 -0.003555 0.030012 0.021082
3.18363 0.04092 5.77089 0.000553 -0.014685 0.049629
1.19217 8.41919 7.44340 0.019090 -0.031421 0.021946
5.33804 3.00447 3.08205 0.043326 -0.031300 -0.022048
7.60940 1.95090 1.75034 0.004959 0.005453 -0.032861
0.73139 0.95678 5.94239 0.018117 0.002299 -0.007796
3.72622 5.02490 4.75369 -0.040807 0.090401 0.035028
6.75975 9.94810 9.58478 0.001826 0.009427 0.004871
9.35035 0.01056 3.20127 -0.015689 0.007543 -0.005200
1.90077 4.22800 0.43652 -0.031266 0.007081 0.073365
9.24392 10.13240 7.86271 -0.024015 -0.022960 -0.063484
3.94611 5.50083 3.37470 -0.042183 0.022074 0.025474
7.21859 9.30160 5.24195 0.023792 -0.002804 0.021025
9.50637 5.52133 1.69300 0.014983 0.015594 -0.038808
2.65761 4.02900 4.88647 0.004805 -0.060800 0.020734
2.74212 6.40088 9.04315 -0.018488 -0.041037 -0.031647
9.02532 9.00266 0.33692 0.006196 0.025130 -0.018590
3.22747 9.37275 5.17205 0.000830 -0.001788 -0.027123
2.03780 8.14504 6.93257 0.008628 0.027321 0.044371
5.09976 2.85378 4.06327 -0.016529 -0.012803 -0.000828
7.61564 2.71191 1.05398 0.019334 -0.023794 0.014796
0.06050 1.72073 6.05561 0.048699 0.012750 0.033450
6.91875 9.59701 8.55410 0.013134 0.014546 0.009257
9.55401 0.69814 4.05263 -0.000694 0.008578 -0.035113
1.26439 4.89769 10.01475 0.007823 -0.040673 -0.000583
8.37654 0.48741 7.43240 0.003703 0.004517 0.016093
4.14624 6.57150 3.39956 0.001804 0.005588 0.026866
7.61123 9.43621 6.25595 -0.020869 0.008472 -0.017380
0.27961 5.17203 2.15513 -0.007849 0.009070 0.002986
7.62822 0.40066 9.83822 -0.001075 0.020781 -0.012034
0.21352 9.77570 3.02190 -0.012815 -0.029977 -0.018688
1.61879 4.23406 1.49661 0.010258 -0.014170 0.015136
8.89848 9.26597 8.43342 -0.014282 0.024744 -0.015355
3.04837 5.38020 2.73180 0.037332 -0.017343 -0.013564
6.79397 0.09779 4.92007 0.018799 0.007317 0.010053
9.13237 4.69022 1.07799 -0.007085 0.011032 -0.040311
3.44391 5.83566 5.31961 0.041355 -0.079833 -0.023208
-----------------------------------------------------------------------------------
total drift: -0.016323 -0.032965 0.029508
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.8931869400 eV
energy without entropy= -629.8376770271 energy(sigma->0) = -629.87468364
d Force = 0.5885738E-02[ 0.224E-02, 0.953E-02] d Energy = 0.6005912E-02-0.120E-03
d Force = 0.2801362E+00[ 0.302E+00, 0.258E+00] d Ewald = 0.2801450E+00-0.880E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.006006 1 .order -0.005886 -0.009534 -0.002238
(g-gl).g = 0.140E-01 g.g = 0.138E-01 gl.gl = 0.165E-01
g(Force) = 0.138E-01 g(Stress)= 0.000E+00 ortho = 0.157E-03
gamma = 0.84758
trial = 0.68333
opt step = 0.86948 (harmonic = 0.89288) maximal distance =0.02328459
next E = -629.893494 (d E = -0.00631)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.1273609E-03 (-0.3051192E-01)
number of electron 378.9999932 magnetization
augmentation part 18.6672368 magnetization
free energy = -0.629893061192E+03 energy without entropy= -0.629837553634E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 2) ---------------------------------------
eigenvalue-minimisations : 4440
total energy-change (2. order) :-0.5535758E-03 (-0.6467725E-03)
number of electron 378.9999932 magnetization
augmentation part 18.6673341 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8826
0.8826
free energy = -0.629893614768E+03 energy without entropy= -0.629838107840E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 3) ---------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) : 0.4932770E-04 (-0.1257692E-04)
number of electron 378.9999932 magnetization
augmentation part 18.6671865 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5161
1.0039 2.0284
free energy = -0.629893565440E+03 energy without entropy= -0.629838060719E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 4) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) : 0.1600793E-04 (-0.1366450E-04)
number of electron 378.9999932 magnetization
augmentation part 18.6670140 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2805
2.1255 0.9413 0.7749
free energy = -0.629893549432E+03 energy without entropy= -0.629838046716E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 5) ---------------------------------------
eigenvalue-minimisations : 2760
total energy-change (2. order) :-0.1145600E-06 (-0.2857900E-05)
number of electron 378.9999932 magnetization
augmentation part 18.6670140 magnetization
free energy = -0.629893549547E+03 energy without entropy= -0.629838046056E+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 -86.7374 2 -84.7510 3 -86.4407 4 -86.1140 5 -86.5166
6 -86.2699 7 -86.3322 8 -86.2601 9 -86.4692 10 -86.9903
11 -87.0484 12 -86.2740 13 -86.4623 14 -85.8711 15 -86.5873
16 -86.5712 17 -86.1685 18 -86.7539 19 -85.8059 20 -86.7769
21 -85.8571 22 -87.0964 23 -86.6586 24 -86.6365 25 -86.1677
26 -73.0771 27 -72.7591 28 -72.5892 29 -72.3005 30 -72.2779
31 -72.8954 32 -72.8058 33 -73.0500 34 -72.8815 35 -72.5847
36 -72.5542 37 -72.5317 38 -72.9832 39 -72.6979 40 -72.6512
41 -72.9428 42 -72.1395 43 -72.6820 44 -72.5472 45 -72.5317
46 -72.7090 47 -73.0962 48 -73.3169 49 -72.1613 50 -72.7761
51 -72.9059 52 -72.7828 53 -72.7205 54 -72.8466 55 -73.0179
56 -72.8896 57 -65.3218 58 -64.9257 59 -65.0796 60 -64.7823
61 -64.7555 62 -65.2144 63 -64.6042 64 -64.8321 65 -49.9658
66 -50.1497 67 -49.9139 68 -49.9494 69 -50.8559 70 -49.9713
71 -50.1664 72 -30.4422 73 -36.1993 74 -35.7112 75 -36.0916
76 -35.8230 77 -35.7002 78 -36.0306 79 -35.5336 80 -34.4656
81 -34.3831 82 -34.1308 83 -34.3572 84 -34.1564 85 -34.4246
86 -34.2946 87 -34.3636 88 -34.3835 89 -34.2671 90 -34.2352
91 -33.9654 92 -34.2251 93 -34.1765 94 -35.4827
E-fermi : 4.5416 XC(G=0): -9.0595 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2865 2.00000
2 -18.1622 2.00000
3 -18.0267 2.00000
4 -17.7254 2.00000
5 -17.6350 2.00000
6 -17.5928 2.00000
7 -17.4613 2.00000
8 -17.3896 2.00000
9 -17.3295 2.00000
10 -17.2581 2.00000
11 -17.1782 2.00000
12 -17.0659 2.00000
13 -17.0246 2.00000
14 -16.9550 2.00000
15 -16.8754 2.00000
16 -16.8191 2.00000
17 -16.7575 2.00000
18 -16.7446 2.00000
19 -16.6969 2.00000
20 -16.6283 2.00000
21 -16.5910 2.00000
22 -16.5640 2.00000
23 -16.5282 2.00000
24 -16.4212 2.00000
25 -16.3835 2.00000
26 -16.3237 2.00000
27 -16.2714 2.00000
28 -16.2506 2.00000
29 -16.2224 2.00000
30 -16.1044 2.00000
31 -15.8776 2.00000
32 -13.9303 2.00000
33 -13.5212 2.00000
34 -13.3876 2.00000
35 -13.2560 2.00000
36 -13.0367 2.00000
37 -12.9629 2.00000
38 -12.6972 2.00000
39 -12.6343 2.00000
40 -9.9882 2.00000
41 -9.9378 2.00000
42 -9.6319 2.00000
43 -9.4800 2.00000
44 -9.2295 2.00000
45 -9.1063 2.00000
46 -8.5385 2.00000
47 -7.5757 2.00000
48 -7.3201 2.00000
49 -7.0525 2.00000
50 -6.8462 2.00000
51 -6.7425 2.00000
52 -6.6553 2.00000
53 -6.6310 2.00000
54 -6.5060 2.00000
55 -6.3740 2.00000
56 -6.2746 2.00000
57 -6.0728 2.00000
58 -5.8151 2.00000
59 -5.7534 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 -4176.90266 -4100.71615 -3689.37604 332.90802 -380.03592 221.36804
Hartree 2620.08651 2578.29198 2843.20727 -3.49574 -250.43470 55.36989
E(xc) -1641.85355 -1641.46654 -1641.76983 0.24825 -0.51031 0.59814
Local -3710.31455 -3694.12788 -4373.80109 -304.08163 620.21512 -250.91806
n-local -103.69912 -100.66739 -98.40743 13.89522 -2.21084 -1.22404
augment 90.40059 88.96168 86.14773 -2.85705 -0.62759 -1.02514
Kinetic 6449.23678 6396.51527 6398.32054 -46.36156 11.00165 -32.62044
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.3316770 4.1686401 1.6988093 -9.7444743 -2.6025837 -8.4516133
in kB 6.6173716 6.3683051 2.5952195 -14.8863379 -3.9758882 -12.9112734
external PRESSURE = 5.1936321 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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0.374E+02 0.626E+02 0.386E+02 -.518E+02 -.677E+02 -.327E+02 0.143E+02 0.512E+01 -.599E+01 -.107E-02 -.935E-03 0.583E-03
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0.453E+02 -.626E+02 0.282E+02 -.412E+02 0.618E+02 -.254E+02 -.416E+01 0.755E+00 -.272E+01 -.125E-02 0.154E-02 0.317E-02
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0.507E+02 0.587E+02 0.683E+00 -.545E+02 -.549E+02 0.449E+01 0.380E+01 -.375E+01 -.512E+01 0.371E-03 -.108E-03 -.182E-02
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0.138E+02 -.251E+02 0.213E+02 -.191E+02 0.229E+02 -.239E+02 0.530E+01 0.221E+01 0.262E+01 0.292E-03 -.963E-03 -.129E-02
0.598E+02 -.573E+02 -.350E+02 -.600E+02 0.566E+02 0.347E+02 0.151E+00 0.676E+00 0.403E+00 0.205E-02 -.290E-03 0.521E-02
0.529E+01 0.223E+02 0.681E+00 -.269E+01 -.228E+02 -.168E+01 -.262E+01 0.470E+00 0.921E+00 -.134E-02 0.691E-03 0.428E-03
0.351E+02 -.452E+02 0.713E+02 -.325E+02 0.457E+02 -.756E+02 -.265E+01 -.392E+00 0.435E+01 0.382E-03 -.162E-02 -.302E-02
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0.449E+02 -.320E+02 0.110E+02 -.513E+02 0.348E+02 -.120E+02 0.640E+01 -.286E+01 0.898E+00 0.512E-03 -.885E-04 0.303E-03
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0.165E+02 0.592E+02 0.349E+02 -.162E+02 -.649E+02 -.391E+02 -.309E+00 0.570E+01 0.417E+01 0.126E-04 0.366E-03 -.700E-04
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0.399E+01 0.861E+01 -.545E+02 -.573E+01 -.967E+01 0.613E+02 0.172E+01 0.104E+01 -.684E+01 0.399E-05 0.434E-03 -.151E-03
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0.404E+02 -.319E+02 0.781E+01 -.449E+02 0.373E+02 -.701E+01 0.451E+01 -.537E+01 -.760E+00 -.355E-03 0.318E-03 -.308E-04
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0.344E+01 -.383E+02 -.218E+02 -.239E+01 0.415E+02 0.257E+02 -.104E+01 -.315E+01 -.396E+01 -.954E-04 0.136E-03 -.151E-03
0.243E+02 -.173E+02 0.147E+02 -.276E+02 0.207E+02 -.177E+02 0.332E+01 -.340E+01 0.297E+01 -.112E-03 0.168E-03 0.249E-03
0.312E+02 -.992E+01 0.205E+02 -.355E+02 0.125E+02 -.226E+02 0.427E+01 -.260E+01 0.214E+01 -.477E-04 -.691E-04 0.325E-03
0.104E+02 -.323E+02 0.866E+01 -.930E+01 0.380E+02 -.845E+01 -.107E+01 -.564E+01 -.186E+00 0.215E-03 -.559E-03 -.468E-03
-.144E+02 -.778E+01 -.371E+02 0.163E+02 0.846E+01 0.421E+02 -.196E+01 -.669E+00 -.499E+01 0.128E-03 -.150E-03 0.280E-03
-.362E+02 0.177E+02 -.143E+02 0.408E+02 -.195E+02 0.166E+02 -.456E+01 0.176E+01 -.229E+01 -.230E-04 -.112E-03 0.848E-04
-.289E+02 -.195E+02 -.105E+02 0.333E+02 0.226E+02 0.118E+02 -.436E+01 -.309E+01 -.131E+01 -.574E-04 0.259E-04 0.106E-03
-.375E+02 0.180E+02 0.113E+02 0.422E+02 -.198E+02 -.120E+02 -.469E+01 0.179E+01 0.729E+00 0.589E-04 -.173E-04 -.850E-04
0.176E+02 -.111E+02 -.421E+02 -.189E+02 0.112E+02 0.472E+02 0.135E+01 -.111E+00 -.513E+01 0.260E-03 0.203E-03 0.146E-03
0.111E+02 0.328E+02 -.184E+02 -.129E+02 -.372E+02 0.212E+02 0.178E+01 0.442E+01 -.284E+01 -.219E-03 -.546E-05 0.104E-03
0.447E+02 -.751E+01 0.327E+02 -.489E+02 0.697E+01 -.357E+02 0.428E+01 0.525E+00 0.300E+01 0.482E-03 -.166E-03 -.930E-04
-.114E+01 -.466E+02 0.148E+02 -.976E+00 0.515E+02 -.164E+02 0.214E+01 -.487E+01 0.161E+01 -.197E-04 0.255E-03 -.251E-03
0.147E+02 0.392E+02 0.243E+02 -.166E+02 -.433E+02 -.274E+02 0.183E+01 0.406E+01 0.306E+01 -.225E-03 -.261E-05 0.144E-03
0.221E+02 -.591E+02 -.449E+02 -.238E+02 0.644E+02 0.487E+02 0.174E+01 -.541E+01 -.386E+01 0.792E-04 0.362E-03 0.629E-04
-----------------------------------------------------------------------------------------------
0.526E+02 -.132E+03 -.284E+02 -.139E-12 -.142E-12 0.114E-12 -.526E+02 0.132E+03 0.284E+02 -.109E-01 -.626E-02 0.136E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.07347 6.61337 8.48177 -0.032520 0.019073 0.036980
7.97321 5.58075 8.30697 0.057179 -0.008192 -0.019360
3.66435 4.54059 -0.04174 -0.018823 0.024782 -0.032420
2.06535 8.20382 2.52879 -0.020379 -0.018425 0.012879
6.89884 8.36323 0.33219 -0.041078 -0.022213 -0.016250
6.22827 5.49977 6.81236 0.026175 0.008119 0.023960
2.18722 1.28711 5.16212 0.012823 -0.038859 -0.054358
5.37297 4.63361 2.54825 -0.032120 -0.032489 0.017819
5.43581 1.03480 9.46083 -0.043588 0.032064 -0.015319
0.15933 4.83990 5.46219 0.084117 -0.012772 0.056143
4.43161 0.09160 6.91037 0.008473 -0.020908 -0.053561
2.22134 2.52956 9.91276 0.039884 -0.013163 -0.121839
9.95156 1.23118 9.00837 -0.000330 -0.024969 -0.053285
8.65665 8.80912 4.22306 0.025427 0.059843 0.009974
5.91831 1.68967 2.17569 0.017748 0.021447 0.003863
9.94545 6.97369 0.59402 0.002093 0.017859 -0.021984
8.76632 3.54853 7.49398 -0.038909 0.095305 -0.042570
6.14235 2.57075 7.08116 -0.052388 -0.067451 0.005092
1.34764 2.11159 2.40684 -0.030115 -0.021536 0.000995
5.83433 8.15215 5.41363 -0.042643 0.068758 -0.002677
0.24873 9.58501 6.56016 -0.028691 0.043038 0.010556
4.98407 8.99124 2.64670 0.003777 0.025705 0.032743
0.23407 6.97855 7.68308 -0.057292 -0.006296 0.022602
8.37899 5.83391 3.13612 0.053601 0.010977 0.016612
9.19529 1.25445 1.87363 -0.005170 -0.008194 0.017799
5.96039 7.39413 9.55855 -0.022227 -0.021653 -0.006487
4.99727 4.61375 0.92180 0.073383 -0.015248 0.022132
2.02810 1.09708 3.54350 0.036111 -0.064527 -0.010327
2.25708 1.59552 1.09993 0.024421 -0.054869 0.011698
3.64672 3.08860 9.23742 -0.020729 -0.057512 0.003690
5.48916 4.01774 6.67667 -0.001435 0.040099 -0.008939
6.16118 8.25651 1.80017 0.029292 -0.006317 -0.073230
6.17752 6.56128 5.53970 -0.005263 -0.044117 0.039488
4.21538 0.39717 8.50975 -0.025562 0.000185 0.019963
5.04873 1.53827 0.79108 0.018266 0.015251 -0.005212
8.37229 7.43063 3.42323 -0.015946 0.012923 0.001158
6.11248 2.32410 8.68735 0.021778 -0.006009 -0.000938
5.42681 1.29445 6.36330 -0.015906 -0.001445 0.023624
0.45098 6.50907 9.26793 0.014540 -0.007589 0.046790
1.37228 1.64901 8.82828 0.044313 0.052777 -0.002517
1.38072 4.39786 4.48163 -0.058990 0.060957 -0.000795
8.76130 6.96492 7.54217 -0.037678 -0.014189 0.034414
1.07473 7.82429 1.24736 0.007226 0.027504 0.000981
7.70238 2.58464 6.62733 0.023793 -0.002474 0.002329
9.17199 2.66639 8.82914 -0.005535 -0.029487 0.058658
6.86919 5.28990 2.79595 0.004480 -0.002016 0.010256
4.80990 8.30208 4.13316 0.058893 -0.014211 0.060842
5.03277 8.68499 6.79922 0.032665 -0.024629 -0.064088
9.87378 8.61275 5.32109 -0.054250 0.027184 -0.000040
3.53254 8.79501 1.90290 -0.006447 0.034134 -0.027801
5.55855 0.32377 2.99528 0.000386 -0.005880 -0.025949
0.78835 5.93401 6.52509 -0.027966 -0.015695 -0.030195
10.01366 3.54357 6.40988 0.027008 0.002536 0.016802
9.03118 5.18076 4.52604 -0.048194 0.003923 -0.009297
2.86910 2.77562 5.40294 0.041238 0.080281 -0.024879
9.65438 0.67306 0.37236 -0.058366 -0.023181 0.037865
3.66673 5.99094 9.19002 0.005222 0.038823 0.019499
8.60675 8.05854 0.39835 -0.001139 0.029304 0.019534
3.18390 0.04061 5.77049 0.004337 -0.013040 0.054426
1.19124 8.42020 7.44381 0.036627 -0.043369 0.029170
5.33804 3.00463 3.08171 0.048293 -0.030953 -0.035068
7.60950 1.95025 1.75037 -0.016155 0.023159 -0.045393
0.73207 0.95705 5.94261 0.010580 0.005993 -0.007398
3.72690 5.02438 4.75235 -0.044074 0.143529 0.064540
6.75949 9.94802 9.58448 0.003477 0.010854 0.008987
9.35078 0.01011 3.20121 -0.015703 0.006438 -0.002339
1.90200 4.22722 0.43891 -0.051041 0.021120 0.085301
9.24338 10.13329 7.86267 -0.020840 -0.020418 -0.072078
3.94606 5.50025 3.37334 -0.046671 0.026314 0.021397
7.21889 9.30134 5.24194 0.013781 -0.005325 0.026180
9.50667 5.52147 1.69303 0.015060 0.015705 -0.034485
2.65850 4.02957 4.88554 -0.010838 -0.112035 0.039429
2.74064 6.39947 9.04170 -0.020330 -0.040781 -0.032014
9.02556 9.00309 0.33672 0.004358 0.019402 -0.018374
3.22794 9.37285 5.17129 0.002506 -0.006116 -0.027666
2.03848 8.14631 6.93521 0.003297 0.032157 0.045990
5.09952 2.85482 4.06292 -0.017024 -0.016055 0.002065
7.61569 2.71233 1.05445 0.019703 -0.038175 0.027267
0.06294 1.72242 6.05757 0.048910 0.008024 0.033487
6.91929 9.59721 8.55395 0.011280 0.012709 0.007342
9.55575 0.69776 4.05246 -0.001780 0.003265 -0.038772
1.26377 4.89787 10.01973 0.015386 -0.047318 0.000860
8.37644 0.48867 7.43191 0.001919 0.001466 0.016534
4.14473 6.57117 3.39718 0.003450 0.007322 0.029768
7.61096 9.43594 6.25623 -0.019354 0.006776 -0.019280
0.28039 5.17311 2.15508 -0.009577 0.008205 0.000870
7.62739 0.40114 9.83814 0.002575 0.021639 -0.010270
0.21344 9.77426 3.02051 -0.016062 -0.027329 -0.017181
1.62116 4.23141 1.49995 0.015154 -0.013712 0.002664
8.89827 9.26655 8.43282 -0.018297 0.022357 -0.012666
3.04843 5.37836 2.73055 0.037140 -0.017727 -0.012551
6.79415 0.09778 4.92068 0.019354 0.004697 0.007845
9.13336 4.69057 1.07761 -0.009071 0.004489 -0.039887
3.44454 5.83617 5.31920 0.054993 -0.119604 -0.052122
-----------------------------------------------------------------------------------
total drift: -0.008203 -0.030769 0.026633
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.8935495468 eV
energy without entropy= -629.8380460560 energy(sigma->0) = -629.87504838
d Force = 0.3216083E-03[ 0.337E-04, 0.610E-03] d Energy = 0.3626067E-03-0.410E-04
d Force = 0.8391893E-01[ 0.855E-01, 0.823E-01] d Ewald = 0.8391823E-01 0.700E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.1044278E-02 (-0.3070105E+00)
number of electron 378.9999877 magnetization
augmentation part 18.6664202 magnetization
free energy = -0.629894593711E+03 energy without entropy= -0.629839081382E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 2) ---------------------------------------
eigenvalue-minimisations : 4400
total energy-change (2. order) :-0.5411038E-02 (-0.6255820E-02)
number of electron 378.9999878 magnetization
augmentation part 18.6668088 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8879
0.8879
free energy = -0.629900004749E+03 energy without entropy= -0.629844488895E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 3) ---------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) : 0.4132037E-03 (-0.1194345E-03)
number of electron 378.9999878 magnetization
augmentation part 18.6661890 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5289
0.9921 2.0656
free energy = -0.629899591545E+03 energy without entropy= -0.629844077040E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 4) ---------------------------------------
eigenvalue-minimisations : 4440
total energy-change (2. order) : 0.1480748E-03 (-0.1072700E-03)
number of electron 378.9999878 magnetization
augmentation part 18.6653725 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3242
2.2237 0.8744 0.8744
free energy = -0.629899443471E+03 energy without entropy= -0.629843932167E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 5) ---------------------------------------
eigenvalue-minimisations : 4392
total energy-change (2. order) :-0.9824587E-05 (-0.2536388E-04)
number of electron 378.9999878 magnetization
augmentation part 18.6656314 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2707
2.3353 0.8598 0.9438 0.9438
free energy = -0.629899453295E+03 energy without entropy= -0.629843941355E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 6) ---------------------------------------
eigenvalue-minimisations : 4320
total energy-change (2. order) : 0.3568537E-05 (-0.7804433E-05)
number of electron 378.9999878 magnetization
augmentation part 18.6656314 magnetization
free energy = -0.629899449727E+03 energy without entropy= -0.629843936592E+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 -86.7392 2 -84.7495 3 -86.4504 4 -86.1096 5 -86.5125
6 -86.2686 7 -86.3396 8 -86.2559 9 -86.4721 10 -86.9827
11 -87.0514 12 -86.2768 13 -86.4669 14 -85.8730 15 -86.5924
16 -86.5626 17 -86.1651 18 -86.7592 19 -85.8090 20 -86.7819
21 -85.8575 22 -87.1022 23 -86.6618 24 -86.6280 25 -86.1680
26 -73.0709 27 -72.7613 28 -72.5893 29 -72.2876 30 -72.2848
31 -72.8925 32 -72.8022 33 -73.0444 34 -72.8861 35 -72.5865
36 -72.5504 37 -72.5362 38 -72.9957 39 -72.6937 40 -72.6497
41 -72.9375 42 -72.1497 43 -72.6669 44 -72.5446 45 -72.5256
46 -72.6881 47 -73.1033 48 -73.3216 49 -72.1659 50 -72.7804
51 -72.9115 52 -72.7810 53 -72.7234 54 -72.8412 55 -73.0254
56 -72.8892 57 -65.3313 58 -64.9176 59 -65.0871 60 -64.7794
61 -64.7570 62 -65.2162 63 -64.6063 64 -64.8287 65 -49.9654
66 -50.1510 67 -49.9188 68 -49.9517 69 -50.8568 70 -49.9748
71 -50.1611 72 -30.4451 73 -36.2048 74 -35.6977 75 -36.0926
76 -35.8299 77 -35.6937 78 -36.0380 79 -35.5320 80 -34.4684
81 -34.3826 82 -34.1316 83 -34.3668 84 -34.1627 85 -34.4343
86 -34.2896 87 -34.3662 88 -34.3816 89 -34.2745 90 -34.2452
91 -33.9771 92 -34.2265 93 -34.1722 94 -35.5097
E-fermi : 4.5384 XC(G=0): -9.0595 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2906 2.00000
2 -18.1623 2.00000
3 -18.0306 2.00000
4 -17.7254 2.00000
5 -17.6355 2.00000
6 -17.5889 2.00000
7 -17.4603 2.00000
8 -17.3839 2.00000
9 -17.3231 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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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 -4177.47124 -4099.78069 -3690.59749 334.65714 -381.30026 220.49755
Hartree 2619.64755 2578.52551 2842.58977 -2.71847 -251.68076 55.12889
E(xc) -1641.83073 -1641.43853 -1641.75279 0.25004 -0.51239 0.59767
Local -3709.32554 -3695.07313 -4372.13129 -306.41900 622.82474 -249.84942
n-local -103.74103 -100.75684 -98.39956 13.97928 -2.17122 -1.24520
augment 90.39034 88.95129 86.14253 -2.86823 -0.62815 -1.02321
Kinetic 6449.18795 6396.24064 6398.40057 -46.64998 10.89146 -32.59084
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.2349761 4.0459135 1.6294091 -9.7692202 -2.5765769 -8.4845556
in kB 6.4696445 6.1808194 2.4891989 -14.9241414 -3.9361584 -12.9615983
external PRESSURE = 5.0465543 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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0.376E+02 0.632E+02 0.387E+02 -.520E+02 -.685E+02 -.326E+02 0.144E+02 0.522E+01 -.606E+01 -.213E-02 -.380E-02 0.354E-02
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0.510E+02 0.587E+02 0.520E+00 -.549E+02 -.551E+02 0.469E+01 0.388E+01 -.367E+01 -.521E+01 0.233E-02 -.122E-03 0.230E-02
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0.140E+02 -.253E+02 0.210E+02 -.193E+02 0.231E+02 -.236E+02 0.531E+01 0.219E+01 0.259E+01 0.842E-03 -.114E-02 -.123E-03
0.597E+02 -.571E+02 -.351E+02 -.599E+02 0.564E+02 0.347E+02 0.147E+00 0.672E+00 0.368E+00 0.345E-02 -.134E-02 0.108E-01
0.532E+01 0.222E+02 0.879E+00 -.272E+01 -.227E+02 -.187E+01 -.259E+01 0.483E+00 0.946E+00 -.268E-02 0.283E-02 -.419E-02
0.352E+02 -.451E+02 0.712E+02 -.326E+02 0.456E+02 -.755E+02 -.264E+01 -.396E+00 0.435E+01 -.312E-02 -.291E-02 -.112E-02
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0.450E+02 -.314E+02 0.116E+02 -.514E+02 0.341E+02 -.126E+02 0.642E+01 -.280E+01 0.956E+00 0.542E-03 0.295E-03 -.167E-03
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0.165E+02 0.590E+02 0.349E+02 -.162E+02 -.647E+02 -.391E+02 -.309E+00 0.568E+01 0.418E+01 0.343E-03 0.626E-03 0.737E-03
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0.399E+01 0.846E+01 -.544E+02 -.573E+01 -.950E+01 0.612E+02 0.173E+01 0.101E+01 -.682E+01 -.586E-03 -.359E-03 0.640E-03
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0.312E+02 -.999E+01 0.206E+02 -.355E+02 0.126E+02 -.227E+02 0.428E+01 -.262E+01 0.215E+01 0.158E-03 -.154E-03 -.169E-03
0.105E+02 -.324E+02 0.874E+01 -.940E+01 0.381E+02 -.854E+01 -.105E+01 -.564E+01 -.172E+00 -.381E-03 -.395E-03 0.381E-04
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-.374E+02 0.181E+02 0.113E+02 0.421E+02 -.199E+02 -.121E+02 -.468E+01 0.180E+01 0.750E+00 -.265E-03 0.250E-03 0.400E-03
0.176E+02 -.109E+02 -.421E+02 -.189E+02 0.110E+02 0.472E+02 0.132E+01 -.825E-01 -.514E+01 0.995E-03 -.955E-04 0.212E-03
0.111E+02 0.329E+02 -.184E+02 -.129E+02 -.373E+02 0.212E+02 0.178E+01 0.442E+01 -.284E+01 -.389E-03 0.477E-03 -.837E-03
0.447E+02 -.731E+01 0.326E+02 -.489E+02 0.675E+01 -.357E+02 0.428E+01 0.550E+00 0.302E+01 0.174E-03 -.576E-03 0.537E-04
-.116E+01 -.466E+02 0.149E+02 -.946E+00 0.515E+02 -.165E+02 0.213E+01 -.487E+01 0.160E+01 -.286E-03 0.421E-03 0.674E-03
0.147E+02 0.392E+02 0.243E+02 -.165E+02 -.433E+02 -.274E+02 0.182E+01 0.406E+01 0.307E+01 0.375E-03 -.125E-03 -.321E-03
0.222E+02 -.592E+02 -.451E+02 -.239E+02 0.646E+02 0.490E+02 0.175E+01 -.546E+01 -.391E+01 0.271E-03 -.447E-03 -.136E-04
-----------------------------------------------------------------------------------------------
0.523E+02 -.131E+03 -.282E+02 -.217E-12 0.355E-12 0.220E-12 -.523E+02 0.131E+03 0.283E+02 -.248E-01 0.261E-02 0.254E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.06965 6.61488 8.48211 -0.008448 0.032893 0.040554
7.97268 5.58326 8.30594 0.044949 -0.014670 0.009510
3.66478 4.54202 -0.04145 -0.022431 -0.003578 -0.002080
2.06621 8.20007 2.52703 -0.052842 -0.025533 -0.003571
6.89795 8.36401 0.33240 -0.026106 -0.041166 -0.041012
6.22702 5.50103 6.81326 0.016048 -0.010705 0.014677
2.18896 1.28507 5.16018 0.022095 -0.003856 -0.056575
5.37264 4.63313 2.54607 0.034862 -0.003302 0.022694
5.43425 1.03394 9.46003 -0.039176 0.031485 0.007698
0.15985 4.83988 5.46306 0.027379 -0.004666 0.048957
4.43191 0.09221 6.90862 0.028322 -0.033566 -0.013762
2.22158 2.52896 9.91158 0.019960 -0.022872 -0.010073
9.94803 1.23219 9.00855 0.034539 -0.007187 -0.034543
8.65790 8.80915 4.22394 0.008139 0.030145 -0.014858
5.91700 1.68864 2.17463 0.026757 0.024874 -0.010206
9.94413 6.97330 0.59207 0.011691 0.053051 -0.008547
8.76491 3.55177 7.49470 -0.021450 0.071561 0.001562
6.14156 2.57061 7.08265 -0.007196 -0.004533 -0.013183
1.34711 2.10725 2.40620 0.007649 -0.049068 -0.005069
5.83348 8.15245 5.41352 -0.002300 0.014275 0.003489
0.24768 9.58726 6.56072 -0.000711 0.031796 0.009877
4.98284 8.99110 2.64705 0.037566 -0.006216 -0.005755
0.23337 6.97978 7.68225 -0.022023 -0.023124 0.040699
8.38052 5.83379 3.13691 0.016356 -0.029475 -0.016157
9.19398 1.25296 1.87394 0.011551 -0.014993 0.005215
5.95781 7.39418 9.55933 -0.010230 -0.010228 -0.001215
5.00123 4.61395 0.91898 0.040983 -0.018048 -0.002359
2.02958 1.09009 3.54200 0.025113 -0.040449 -0.012715
2.25764 1.59022 1.09891 0.001090 -0.004344 -0.027260
3.64474 3.08954 9.23599 -0.000427 -0.025088 -0.005023
5.48823 4.01839 6.67707 0.013341 0.022743 0.004156
6.16283 8.25712 1.80062 -0.016768 0.020046 -0.032132
6.17533 6.55931 5.53847 -0.011254 0.012865 0.044592
4.21472 0.39644 8.50816 -0.030826 0.009431 0.018605
5.04536 1.53688 0.79067 0.040168 0.010726 -0.013370
8.37480 7.42944 3.42365 -0.008375 0.075747 0.029965
6.11178 2.32423 8.68851 0.009357 -0.012527 0.004646
5.42785 1.29519 6.36369 -0.028846 -0.023271 0.008126
0.45238 6.50749 9.26763 0.002099 -0.006381 0.005808
1.36952 1.65283 8.82746 0.003357 0.029336 -0.012388
1.38048 4.39850 4.48489 0.015535 0.023690 -0.036791
8.76124 6.96593 7.54327 -0.044299 0.007100 0.019414
1.07284 7.82588 1.24518 0.025697 0.028745 0.018539
7.70324 2.58608 6.62994 -0.036967 -0.012314 -0.010751
9.16891 2.66776 8.83095 -0.011756 -0.014893 0.047383
6.86934 5.29150 2.79486 -0.001903 -0.013067 0.013080
4.81067 8.30043 4.13268 0.037688 -0.004412 0.047831
5.03255 8.68552 6.79883 0.040119 -0.028690 -0.066119
9.87382 8.61397 5.32266 -0.046003 0.024494 -0.003417
3.53225 8.79300 1.90187 0.011974 0.038860 -0.027392
5.55509 0.32416 2.99523 0.006603 -0.011522 -0.017036
0.78737 5.93733 6.52141 -0.026353 0.014747 0.015049
10.01448 3.54562 6.41401 0.038762 0.000204 0.007677
9.02960 5.17842 4.52694 -0.019807 -0.003589 0.002128
2.87274 2.77536 5.39876 0.028510 0.005813 -0.027665
9.65252 0.67106 0.37257 -0.047162 -0.010794 0.009234
3.66409 5.99457 9.19380 -0.004264 0.017504 0.023856
8.60642 8.06055 0.39885 0.002415 0.015787 0.004096
3.18482 0.03937 5.77056 -0.012700 -0.030175 0.004328
1.18931 8.42224 7.44573 0.002659 -0.028998 0.049537
5.33918 3.00440 3.07983 0.026652 -0.015982 0.010343
7.60942 1.94881 1.74937 -0.056635 0.005305 -0.017479
0.73439 0.95802 5.94307 0.011956 0.016401 -0.013141
3.72790 5.02622 4.74983 -0.040865 0.009423 0.000829
6.75880 9.94803 9.58381 -0.008833 0.019549 0.009253
9.35169 0.00891 3.20097 -0.001845 -0.001829 -0.005155
1.90453 4.22535 0.44816 -0.026697 0.008902 0.023573
9.24128 10.13550 7.86083 0.004847 -0.006722 -0.052589
3.94481 5.49911 3.36975 -0.017010 0.025099 0.034244
7.22012 9.30046 5.24253 -0.034567 0.003186 0.002013
9.50796 5.52228 1.69231 0.005211 0.007766 -0.016799
2.66092 4.02863 4.88367 -0.045541 -0.046918 0.033571
2.73571 6.39424 9.03658 -0.024484 -0.037659 -0.032300
9.02639 9.00486 0.33568 -0.004044 0.006580 -0.015907
3.22945 9.37300 5.16834 0.006948 0.008790 -0.005263
2.04061 8.15092 6.94427 0.024138 0.028057 0.027257
5.09839 2.85757 4.06190 -0.005979 -0.020165 -0.034968
7.61632 2.71272 1.05651 0.019696 -0.019538 0.008101
0.07147 1.72771 6.06428 0.037475 0.010659 0.033654
6.92120 9.59812 8.55368 0.004129 0.007679 0.000446
9.56099 0.69669 4.05102 -0.000397 -0.001599 -0.034489
1.26224 4.89728 10.03482 0.018452 -0.048867 0.003306
8.37619 0.49249 7.43080 -0.026323 0.007828 0.002068
4.14022 6.57035 3.39071 0.008140 0.018219 0.027262
7.60967 9.43528 6.25664 -0.001265 0.005513 0.010218
0.28250 5.17659 2.15494 -0.010758 0.004698 -0.008894
7.62496 0.40309 9.83763 0.010888 0.021339 -0.001710
0.21283 9.76927 3.01588 -0.033214 -0.014863 -0.012290
1.62869 4.22307 1.51013 0.010619 -0.008026 0.022554
8.89721 9.26884 8.43070 -0.029630 0.009464 -0.005332
3.04951 5.37238 2.72646 0.006883 -0.016716 -0.017595
6.79516 0.09786 4.92271 0.024619 -0.007917 0.003611
9.13614 4.69174 1.07553 -0.009362 -0.003967 -0.029550
3.44773 5.83491 5.31674 0.024088 -0.024305 -0.000797
-----------------------------------------------------------------------------------
total drift: -0.003933 -0.036061 0.032401
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.8994497266 eV
energy without entropy= -629.8439365918 energy(sigma->0) = -629.88094535
d Force = 0.5832943E-02[ 0.378E-02, 0.789E-02] d Energy = 0.5900180E-02-0.672E-04
d Force = 0.8545093E+00[ 0.880E+00, 0.829E+00] d Ewald = 0.8545247E+00-0.154E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.005900 1 .order -0.005833 -0.007890 -0.003776
(g-gl).g = 0.159E-01 g.g = 0.159E-01 gl.gl = 0.138E-01
g(Force) = 0.159E-01 g(Stress)= 0.000E+00 ortho = 0.181E-03
gamma = 1.15043
trial = 0.48903
opt step = 0.87119 (harmonic = 0.93795) maximal distance =0.02687608
next E = -629.900957 (d E = -0.00741)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.1323897E-02 (-0.1876181E+00)
number of electron 378.9999837 magnetization
augmentation part 18.6651542 magnetization
free energy = -0.629898129398E+03 energy without entropy= -0.629842610120E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 2) ---------------------------------------
eigenvalue-minimisations : 4400
total energy-change (2. order) :-0.3326573E-02 (-0.3834097E-02)
number of electron 378.9999837 magnetization
augmentation part 18.6653875 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8944
0.8944
free energy = -0.629901455971E+03 energy without entropy= -0.629845934183E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 3) ---------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) : 0.2478974E-03 (-0.7300050E-04)
number of electron 378.9999837 magnetization
augmentation part 18.6649603 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5348
0.9917 2.0778
free energy = -0.629901208074E+03 energy without entropy= -0.629845687265E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 4) ---------------------------------------
eigenvalue-minimisations : 4440
total energy-change (2. order) : 0.8902094E-04 (-0.6253808E-04)
number of electron 378.9999837 magnetization
augmentation part 18.6643738 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3342
2.2373 0.8826 0.8826
free energy = -0.629901119053E+03 energy without entropy= -0.629845600761E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 5) ---------------------------------------
eigenvalue-minimisations : 4392
total energy-change (2. order) :-0.7011811E-05 (-0.1526379E-04)
number of electron 378.9999837 magnetization
augmentation part 18.6645636 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2688
2.3412 0.8552 0.9395 0.9395
free energy = -0.629901126064E+03 energy without entropy= -0.629845607373E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 6) ---------------------------------------
eigenvalue-minimisations : 3872
total energy-change (2. order) : 0.2029861E-05 (-0.4267969E-05)
number of electron 378.9999837 magnetization
augmentation part 18.6645636 magnetization
free energy = -0.629901124035E+03 energy without entropy= -0.629845604523E+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 -86.7405 2 -84.7486 3 -86.4576 4 -86.1058 5 -86.5091
6 -86.2678 7 -86.3460 8 -86.2523 9 -86.4747 10 -86.9768
11 -87.0546 12 -86.2791 13 -86.4703 14 -85.8743 15 -86.5962
16 -86.5554 17 -86.1627 18 -86.7637 19 -85.8112 20 -86.7858
21 -85.8583 22 -87.1062 23 -86.6643 24 -86.6207 25 -86.1682
26 -73.0664 27 -72.7610 28 -72.5876 29 -72.2763 30 -72.2916
31 -72.8904 32 -72.7990 33 -73.0398 34 -72.8901 35 -72.5869
36 -72.5476 37 -72.5399 38 -73.0062 39 -72.6906 40 -72.6503
41 -72.9352 42 -72.1576 43 -72.6550 44 -72.5438 45 -72.5192
46 -72.6718 47 -73.1090 48 -73.3261 49 -72.1695 50 -72.7822
51 -72.9163 52 -72.7798 53 -72.7258 54 -72.8357 55 -73.0322
56 -72.8881 57 -65.3386 58 -64.9110 59 -65.0934 60 -64.7775
61 -64.7582 62 -65.2178 63 -64.6086 64 -64.8271 65 -49.9654
66 -50.1522 67 -49.9227 68 -49.9539 69 -50.8574 70 -49.9781
71 -50.1566 72 -30.4476 73 -36.2085 74 -35.6869 75 -36.0944
76 -35.8350 77 -35.6881 78 -36.0436 79 -35.5310 80 -34.4707
81 -34.3818 82 -34.1311 83 -34.3754 84 -34.1671 85 -34.4425
86 -34.2849 87 -34.3683 88 -34.3801 89 -34.2812 90 -34.2531
91 -33.9864 92 -34.2276 93 -34.1678 94 -35.5315
E-fermi : 4.5361 XC(G=0): -9.0595 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.5000 0.0000 0.0000
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soft charge-density along one line, spin component 1
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total charge-density along one line
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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 -4177.95538 -4099.05607 -3691.54092 336.02863 -382.26044 219.82943
Hartree 2619.30806 2578.69147 2842.09570 -2.11711 -252.63335 54.93787
E(xc) -1641.81041 -1641.41410 -1641.73710 0.25161 -0.51375 0.59720
Local -3708.53285 -3695.78864 -4370.81894 -308.24114 624.81303 -249.01837
n-local -103.78007 -100.82531 -98.39084 14.03389 -2.13805 -1.24985
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Kinetic 6449.14306 6396.01506 6398.45142 -46.87736 10.79890 -32.56872
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.1312933 3.9419674 1.5744512 -9.7984962 -2.5625117 -8.4941668
in kB 6.3112515 6.0220240 2.4052414 -14.9688655 -3.9146714 -12.9762810
external PRESSURE = 4.9128390 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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0.147E+02 0.393E+02 0.242E+02 -.165E+02 -.433E+02 -.273E+02 0.182E+01 0.406E+01 0.308E+01 0.320E-03 -.133E-03 -.307E-03
0.222E+02 -.593E+02 -.453E+02 -.240E+02 0.648E+02 0.493E+02 0.175E+01 -.550E+01 -.395E+01 0.197E-03 -.331E-03 0.800E-04
-----------------------------------------------------------------------------------------------
0.521E+02 -.131E+03 -.281E+02 0.384E-12 0.185E-12 -.142E-13 -.520E+02 0.131E+03 0.282E+02 -.201E-01 0.255E-02 0.241E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.06667 6.61606 8.48239 0.009730 0.042966 0.044076
7.97227 5.58521 8.30513 0.034890 -0.022989 0.032067
3.66512 4.54315 -0.04122 -0.025905 -0.028247 0.022677
2.06688 8.19714 2.52566 -0.079002 -0.032348 -0.014719
6.89725 8.36463 0.33257 -0.018208 -0.055321 -0.059060
6.22604 5.50202 6.81396 0.010067 -0.024609 0.006840
2.19032 1.28349 5.15867 0.024925 0.022421 -0.059441
5.37238 4.63275 2.54436 0.087228 0.024970 0.029118
5.43302 1.03327 9.45941 -0.032964 0.033490 0.024307
0.16025 4.83986 5.46374 -0.017716 -0.000838 0.043615
4.43215 0.09269 6.90725 0.041907 -0.042398 0.017476
2.22177 2.52849 9.91066 -0.000104 -0.030553 0.073649
9.94528 1.23299 9.00869 0.064321 0.006284 -0.020308
8.65888 8.80917 4.22462 -0.003038 0.007956 -0.032218
5.91597 1.68783 2.17381 0.035897 0.030672 -0.020551
9.94310 6.97299 0.59056 0.013809 0.077089 0.003322
8.76381 3.55430 7.49525 -0.008659 0.048876 0.035174
6.14094 2.57050 7.08381 0.029670 0.044516 -0.027904
1.34670 2.10385 2.40570 0.043086 -0.076766 -0.013656
5.83282 8.15268 5.41343 0.030149 -0.028068 0.007764
0.24686 9.58901 6.56116 0.022222 0.025039 0.006253
4.98188 8.99100 2.64733 0.061964 -0.028360 -0.035039
0.23282 6.98075 7.68161 0.005157 -0.036128 0.054202
8.38172 5.83370 3.13753 -0.010358 -0.065233 -0.040037
9.19296 1.25180 1.87419 0.024362 -0.019562 -0.004295
5.95579 7.39422 9.55994 -0.001271 -0.001500 0.002345
5.00431 4.61411 0.91677 0.015767 -0.019942 -0.022019
2.03074 1.08463 3.54082 0.016585 -0.020885 -0.013095
2.25809 1.58608 1.09812 -0.017712 0.036329 -0.057076
3.64319 3.09027 9.23487 0.015206 -0.000246 -0.011630
5.48750 4.01889 6.67739 0.024687 0.009295 0.014169
6.16412 8.25759 1.80097 -0.052657 0.040334 -0.000938
6.17362 6.55777 5.53752 -0.015919 0.057235 0.049643
4.21420 0.39587 8.50691 -0.035379 0.016753 0.017656
5.04273 1.53579 0.79036 0.058086 0.007003 -0.020531
8.37675 7.42850 3.42398 -0.002719 0.126497 0.052825
6.11123 2.32434 8.68941 -0.000297 -0.017650 0.008968
5.42866 1.29577 6.36400 -0.039304 -0.040537 -0.003824
0.45348 6.50625 9.26739 -0.007567 -0.004949 -0.025657
1.36736 1.65582 8.82682 -0.026043 0.010649 -0.019916
1.38030 4.39899 4.48743 0.074250 -0.005675 -0.065757
8.76120 6.96671 7.54413 -0.049875 0.023398 0.007766
1.07136 7.82712 1.24347 0.040291 0.030038 0.032697
7.70391 2.58721 6.63198 -0.084224 -0.020813 -0.021339
9.16650 2.66882 8.83237 -0.015097 -0.004422 0.039352
6.86947 5.29275 2.79401 -0.007202 -0.021723 0.015170
4.81126 8.29914 4.13231 0.021660 0.003510 0.039220
5.03237 8.68594 6.79853 0.046176 -0.031854 -0.067955
9.87386 8.61492 5.32388 -0.039788 0.021900 -0.006222
3.53202 8.79143 1.90106 0.025891 0.043716 -0.027247
5.55239 0.32447 2.99520 0.012154 -0.015622 -0.009913
0.78661 5.93993 6.51853 -0.025174 0.038164 0.050606
10.01513 3.54723 6.41725 0.048115 -0.001076 -0.000044
9.02836 5.17659 4.52765 0.002596 -0.009188 0.011770
2.87559 2.77516 5.39550 0.018119 -0.051500 -0.029069
9.65108 0.66950 0.37274 -0.038330 -0.000144 -0.012690
3.66202 5.99740 9.19675 -0.015952 0.002349 0.026100
8.60616 8.06212 0.39923 0.005139 0.005385 -0.007894
3.18554 0.03839 5.77062 -0.026145 -0.043409 -0.034669
1.18780 8.42383 7.44723 -0.021190 -0.018639 0.063757
5.34006 3.00423 3.07836 0.009877 -0.004576 0.046195
7.60936 1.94768 1.74859 -0.088227 -0.008023 0.004089
0.73620 0.95878 5.94344 0.011284 0.026733 -0.017293
3.72868 5.02765 4.74786 -0.038447 -0.095715 -0.048754
6.75827 9.94803 9.58328 -0.017898 0.027317 0.009677
9.35240 0.00796 3.20078 0.009479 -0.009238 -0.009266
1.90651 4.22390 0.45539 -0.009366 0.000643 -0.025260
9.23963 10.13723 7.85939 0.024982 0.004238 -0.038430
3.94384 5.49822 3.36695 0.003926 0.023574 0.045308
7.22109 9.29977 5.24299 -0.072932 0.009988 -0.017760
9.50896 5.52291 1.69174 -0.001703 0.001997 -0.004143
2.66281 4.02790 4.88220 -0.073000 0.005308 0.029684
2.73185 6.39015 9.03258 -0.023876 -0.037065 -0.031801
9.02704 9.00625 0.33487 -0.010607 -0.003378 -0.013890
3.23063 9.37312 5.16603 0.010285 0.020619 0.012569
2.04227 8.15452 6.95136 0.039462 0.025511 0.014026
5.09751 2.85973 4.06111 0.002960 -0.023224 -0.064198
7.61682 2.71303 1.05812 0.019743 -0.005041 -0.006247
0.07813 1.73185 6.06953 0.030243 0.010955 0.033568
6.92269 9.59883 8.55347 -0.001366 0.003939 -0.004674
9.56508 0.69585 4.04990 0.000698 -0.005422 -0.031364
1.26104 4.89683 10.04661 0.021511 -0.050535 0.005777
8.37599 0.49548 7.42993 -0.048032 0.012918 -0.008892
4.13671 6.56972 3.38566 0.011467 0.026620 0.025039
7.60866 9.43476 6.25697 0.012746 0.004670 0.033249
0.28415 5.17931 2.15483 -0.011754 0.002231 -0.016383
7.62307 0.40462 9.83724 0.017336 0.021253 0.005199
0.21235 9.76538 3.01227 -0.047248 -0.004616 -0.008099
1.63458 4.21656 1.51808 0.007735 -0.003470 0.035956
8.89638 9.27063 8.42904 -0.038443 -0.000430 0.000530
3.05036 5.36771 2.72328 -0.016313 -0.016006 -0.021266
6.79595 0.09793 4.92429 0.028915 -0.017626 0.000432
9.13832 4.69266 1.07390 -0.009637 -0.010454 -0.021404
3.45023 5.83393 5.31482 -0.000107 0.050665 0.039956
-----------------------------------------------------------------------------------
total drift: -0.005719 -0.057167 0.022544
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.9011240346 eV
energy without entropy= -629.8456045234 energy(sigma->0) = -629.88261753
d Force = 0.1663825E-02[ 0.377E-03, 0.295E-02] d Energy = 0.1674308E-02-0.105E-04
d Force = 0.7029437E+00[ 0.718E+00, 0.688E+00] d Ewald = 0.7029513E+00-0.761E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.1077066E-03 (-0.3520693E+00)
number of electron 378.9999788 magnetization
augmentation part 18.6642710 magnetization
free energy = -0.629901018358E+03 energy without entropy= -0.629845490470E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 2) ---------------------------------------
eigenvalue-minimisations : 4392
total energy-change (2. order) :-0.6406930E-02 (-0.7403684E-02)
number of electron 378.9999788 magnetization
augmentation part 18.6656945 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8812
0.8812
free energy = -0.629907425288E+03 energy without entropy= -0.629851893096E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 3) ---------------------------------------
eigenvalue-minimisations : 4616
total energy-change (2. order) : 0.5182135E-03 (-0.1428580E-03)
number of electron 378.9999788 magnetization
augmentation part 18.6646263 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5195
0.9921 2.0469
free energy = -0.629906907074E+03 energy without entropy= -0.629851377764E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 4) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) : 0.1817796E-03 (-0.1393760E-03)
number of electron 378.9999788 magnetization
augmentation part 18.6635656 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3027
2.1723 0.8931 0.8427
free energy = -0.629906725295E+03 energy without entropy= -0.629851202773E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 5) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) :-0.9880743E-05 (-0.3529449E-04)
number of electron 378.9999788 magnetization
augmentation part 18.6639159 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2101
2.3012 0.8176 0.8607 0.8607
free energy = -0.629906735175E+03 energy without entropy= -0.629851211390E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 6) ---------------------------------------
eigenvalue-minimisations : 4392
total energy-change (2. order) : 0.4243375E-05 (-0.8937315E-05)
number of electron 378.9999788 magnetization
augmentation part 18.6639159 magnetization
free energy = -0.629906730932E+03 energy without entropy= -0.629851205996E+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 -86.7470 2 -84.7529 3 -86.4641 4 -86.0980 5 -86.5153
6 -86.2747 7 -86.3451 8 -86.2512 9 -86.4678 10 -86.9875
11 -87.0517 12 -86.2878 13 -86.4734 14 -85.8571 15 -86.5914
16 -86.5647 17 -86.1747 18 -86.7659 19 -85.8215 20 -86.7680
21 -85.8530 22 -87.0905 23 -86.6639 24 -86.6386 25 -86.1728
26 -73.0841 27 -72.7544 28 -72.5948 29 -72.2856 30 -72.2964
31 -72.8969 32 -72.7976 33 -73.0375 34 -72.8873 35 -72.5867
36 -72.5397 37 -72.5333 38 -73.0042 39 -72.6984 40 -72.6566
41 -72.9399 42 -72.1649 43 -72.6622 44 -72.5472 45 -72.5101
46 -72.6829 47 -73.0933 48 -73.3270 49 -72.1599 50 -72.7597
51 -72.9007 52 -72.7875 53 -72.7397 54 -72.8422 55 -73.0348
56 -72.8883 57 -65.3458 58 -64.9153 59 -65.0830 60 -64.7691
61 -64.7529 62 -65.2180 63 -64.6038 64 -64.8239 65 -49.9608
66 -50.1479 67 -49.9317 68 -49.9542 69 -50.8571 70 -49.9628
71 -50.1680 72 -30.4439 73 -36.2086 74 -35.6862 75 -36.0973
76 -35.8174 77 -35.6998 78 -36.0486 79 -35.5275 80 -34.4636
81 -34.3819 82 -34.1501 83 -34.3698 84 -34.1648 85 -34.4221
86 -34.2928 87 -34.3587 88 -34.3896 89 -34.2805 90 -34.2512
91 -33.9788 92 -34.2260 93 -34.1705 94 -35.5164
E-fermi : 4.5318 XC(G=0): -9.0596 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 -4178.60196 -4098.57233 -3691.58432 338.24516 -382.17889 218.61771
Hartree 2618.59566 2578.89855 2842.45616 -1.42885 -253.08048 54.38805
E(xc) -1641.78787 -1641.38979 -1641.71895 0.25438 -0.51660 0.59545
Local -3707.12502 -3696.41399 -4371.18296 -310.87159 625.32774 -247.23520
n-local -103.83537 -100.88063 -98.39671 14.15675 -2.07517 -1.26869
augment 90.38011 88.93587 86.13368 -2.89128 -0.63357 -1.02478
Kinetic 6449.10962 6395.82051 6398.39894 -47.29193 10.69495 -32.53070
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.1128342 3.7758591 1.4835187 -9.8273473 -2.4620199 -8.4581521
in kB 6.2830520 5.7682654 2.2663265 -15.0129405 -3.7611531 -12.9212624
external PRESSURE = 4.7725480 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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-----------------------------------------------------------------------------------------------
0.520E+02 -.130E+03 -.282E+02 0.149E-12 0.284E-13 0.242E-12 -.520E+02 0.130E+03 0.282E+02 -.238E-01 0.569E-02 -.629E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.06310 6.61874 8.48394 -0.013564 0.008401 0.001180
7.97268 5.58711 8.30497 0.006176 -0.004380 0.058291
3.66485 4.54382 -0.04031 0.003833 -0.035881 0.036968
2.06559 8.19249 2.52349 -0.000325 -0.003559 0.011700
6.89586 8.36391 0.33117 0.005771 -0.001638 -0.019290
6.22506 5.50262 6.81505 0.004488 -0.000907 0.010570
2.19274 1.28205 5.15510 0.022599 0.002360 -0.004691
5.37442 4.63295 2.54297 0.030432 0.006305 0.009269
5.43055 1.03332 9.45927 -0.007742 0.008111 -0.009700
0.16029 4.83982 5.46581 0.007454 0.015147 -0.023480
4.43360 0.09215 6.90596 0.000095 -0.049212 0.022855
2.22200 2.52705 9.91148 -0.009699 0.014498 0.047809
9.94350 1.23418 9.00831 0.019904 0.010255 0.005103
8.66006 8.80941 4.22462 -0.035304 0.060191 0.026155
5.91563 1.68763 2.17219 -0.010996 -0.009400 0.013132
9.94215 6.97470 0.58870 0.032640 0.064625 0.016732
8.76216 3.55888 7.49693 0.011636 -0.054607 0.045517
6.14096 2.57158 7.08454 -0.027911 -0.001476 -0.002184
1.34735 2.09739 2.40468 0.049300 -0.074093 -0.007182
5.83279 8.15221 5.41352 0.054192 -0.024849 -0.024860
0.24642 9.59195 6.56190 0.051513 -0.016676 -0.019838
4.98233 8.99009 2.64672 -0.001572 -0.018339 0.009236
0.23226 6.98100 7.68226 -0.008602 0.008030 0.033248
8.38298 5.83181 3.13723 -0.021858 0.060656 -0.004345
9.19231 1.24977 1.87439 -0.014097 -0.011413 -0.017588
5.95316 7.39423 9.56079 0.018957 0.003536 0.020073
5.00871 4.61377 0.91333 -0.010800 -0.018702 -0.009093
2.03268 1.07705 3.53895 0.007774 -0.008954 -0.045776
2.25818 1.58175 1.09554 -0.022180 0.017652 -0.031979
3.64162 3.09121 9.23311 0.000240 0.018003 0.003781
5.48724 4.01980 6.67818 0.014328 0.004257 0.013274
6.16434 8.25929 1.80140 -0.000772 0.005483 -0.051886
6.17098 6.55735 5.53764 -0.000360 0.023124 0.069727
4.21257 0.39560 8.50579 -0.033179 0.013203 0.007223
5.04093 1.53459 0.78939 0.046797 0.023742 0.016461
8.37919 7.43075 3.42584 -0.014592 -0.083971 -0.018904
6.11052 2.32399 8.69082 -0.006320 0.000501 -0.029942
5.42863 1.29541 6.36429 -0.009494 0.006849 0.002184
0.45468 6.50453 9.26639 -0.021142 -0.009808 0.008638
1.36388 1.65995 8.82545 0.003484 0.012202 -0.003037
1.38209 4.39947 4.48890 -0.016129 0.000897 -0.041727
8.75979 6.96837 7.54545 -0.020624 0.029950 0.003524
1.07057 7.82954 1.24216 -0.001203 0.007803 -0.019223
7.70247 2.58809 6.63402 -0.008512 0.015596 -0.024919
9.16299 2.67008 8.83527 -0.022259 0.020454 0.000841
6.86943 5.29377 2.79333 0.045464 -0.004109 0.023027
4.81262 8.29758 4.13290 -0.005528 0.019147 -0.025607
5.03341 8.68560 6.79628 0.021627 -0.019114 -0.004883
9.87282 8.61674 5.32528 -0.003597 0.030065 0.016880
3.53244 8.79061 1.89928 0.000530 0.023752 0.002122
5.54926 0.32445 2.99489 0.031268 0.018353 -0.021212
0.78495 5.94430 6.51621 -0.019605 0.014320 0.047322
10.01727 3.54926 6.42140 0.017663 -0.018739 0.023242
9.02685 5.17399 4.52887 0.023360 -0.006908 0.003462
2.87974 2.77349 5.39052 -0.000752 -0.061877 -0.027976
9.64817 0.66749 0.37260 -0.014743 0.013176 -0.053568
3.65893 6.00110 9.20126 -0.021392 -0.012650 0.025638
8.60596 8.06429 0.39951 -0.004813 -0.018734 -0.021969
3.18576 0.03596 5.76974 -0.015537 0.014515 0.000890
1.18528 8.42537 7.45089 0.003258 -0.003366 0.030647
5.34147 3.00387 3.07773 0.022868 0.042367 -0.035827
7.60687 1.94602 1.74770 -0.004615 -0.023255 0.013855
0.73883 0.96048 5.94344 0.028020 0.026343 -0.031989
3.72863 5.02687 4.74400 -0.036109 -0.051467 0.015653
6.75709 9.94878 9.58286 -0.009297 0.011149 0.000010
9.35358 0.00650 3.20028 -0.011546 0.003037 -0.020042
1.90879 4.22204 0.46399 0.025802 -0.051631 -0.001759
9.23820 10.13957 7.85650 -0.006779 0.022680 0.014208
3.94270 5.49773 3.36458 0.020872 -0.008388 -0.016893
7.22033 9.29915 5.24309 -0.007361 -0.010386 0.014394
9.51020 5.52378 1.69090 -0.017284 0.002096 -0.014806
2.66325 4.02711 4.88113 -0.033617 0.012084 0.015580
2.72624 6.38389 9.02657 -0.013487 -0.038269 -0.031072
9.02759 9.00793 0.33344 -0.019802 0.003097 -0.012884
3.23242 9.37383 5.16341 0.019844 -0.031537 -0.016552
2.04549 8.15985 6.96084 -0.001798 0.036326 0.033200
5.09646 2.86186 4.05834 -0.015445 -0.042412 0.006746
7.61799 2.71329 1.06002 0.011238 0.004332 -0.019636
0.08751 1.73746 6.07719 0.013377 0.019000 0.033174
6.92456 9.59985 8.55307 -0.012719 0.009628 0.002200
9.57036 0.69463 4.04760 0.005877 -0.003369 -0.017469
1.26009 4.89486 10.06191 -0.008049 -0.018711 -0.018445
8.37443 0.49968 7.42858 -0.036313 0.003829 -0.009390
4.13250 6.56962 3.37984 0.008476 0.032933 0.033094
7.60772 9.43423 6.25829 0.005521 -0.004299 0.001359
0.28595 5.18286 2.15424 -0.003899 -0.005236 -0.019891
7.62110 0.40716 9.83688 0.005756 0.007888 0.009749
0.21045 9.76024 3.00741 -0.026908 -0.005833 -0.008009
1.64235 4.20810 1.52927 0.012536 0.001857 0.009117
8.89426 9.27292 8.42693 -0.029984 0.014768 -0.013850
3.05100 5.36127 2.71860 -0.005344 -0.004327 -0.004506
6.79775 0.09753 4.92633 0.002668 0.017297 -0.017642
9.14085 4.69355 1.07122 -0.002473 -0.002144 -0.004676
3.45343 5.83404 5.31344 0.010392 0.008757 0.011141
-----------------------------------------------------------------------------------
total drift: 0.012830 -0.074492 0.032057
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.9067309320 eV
energy without entropy= -629.8512059959 energy(sigma->0) = -629.88822262
d Force = 0.5554144E-02[ 0.256E-02, 0.855E-02] d Energy = 0.5606897E-02-0.528E-04
d Force = 0.2061852E+00[ 0.230E+00, 0.183E+00] d Ewald = 0.2062000E+00-0.148E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.005607 1 .order -0.005554 -0.008553 -0.002555
(g-gl).g = 0.138E-01 g.g = 0.143E-01 gl.gl = 0.159E-01
g(Force) = 0.143E-01 g(Stress)= 0.000E+00 ortho = 0.986E-03
gamma = 0.86822
trial = 0.56546
opt step = 0.78986 (harmonic = 0.80640) maximal distance =0.02137628
next E = -629.907241 (d E = -0.00612)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.3273729E-03 (-0.5556488E-01)
number of electron 378.9999768 magnetization
augmentation part 18.6638727 magnetization
free energy = -0.629906407802E+03 energy without entropy= -0.629850879445E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 2) ---------------------------------------
eigenvalue-minimisations : 4400
total energy-change (2. order) :-0.1024463E-02 (-0.1177723E-02)
number of electron 378.9999768 magnetization
augmentation part 18.6643144 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8998
0.8998
free energy = -0.629907432266E+03 energy without entropy= -0.629851902291E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 3) ---------------------------------------
eigenvalue-minimisations : 4616
total energy-change (2. order) : 0.7902870E-04 (-0.2258052E-04)
number of electron 378.9999768 magnetization
augmentation part 18.6639710 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5341
0.9901 2.0782
free energy = -0.629907353237E+03 energy without entropy= -0.629851824419E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 4) ---------------------------------------
eigenvalue-minimisations : 4496
total energy-change (2. order) : 0.2675332E-04 (-0.2134958E-04)
number of electron 378.9999768 magnetization
augmentation part 18.6636256 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3128
2.1970 0.8707 0.8707
free energy = -0.629907326484E+03 energy without entropy= -0.629851800417E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 5) ---------------------------------------
eigenvalue-minimisations : 4136
total energy-change (2. order) :-0.1906785E-05 (-0.5774500E-05)
number of electron 378.9999768 magnetization
augmentation part 18.6636256 magnetization
free energy = -0.629907328391E+03 energy without entropy= -0.629851801901E+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 -86.7498 2 -84.7550 3 -86.4672 4 -86.0946 5 -86.5174
6 -86.2775 7 -86.3445 8 -86.2509 9 -86.4648 10 -86.9922
11 -87.0499 12 -86.2915 13 -86.4746 14 -85.8505 15 -86.5892
16 -86.5685 17 -86.1795 18 -86.7665 19 -85.8252 20 -86.7609
21 -85.8508 22 -87.0837 23 -86.6644 24 -86.6457 25 -86.1743
26 -73.0907 27 -72.7510 28 -72.5950 29 -72.2886 30 -72.2995
31 -72.8996 32 -72.7966 33 -73.0367 34 -72.8852 35 -72.5851
36 -72.5379 37 -72.5305 38 -73.0032 39 -72.7022 40 -72.6603
41 -72.9433 42 -72.1671 43 -72.6639 44 -72.5502 45 -72.5058
46 -72.6874 47 -73.0865 48 -73.3269 49 -72.1567 50 -72.7503
51 -72.8945 52 -72.7919 53 -72.7461 54 -72.8457 55 -73.0360
56 -72.8884 57 -65.3489 58 -64.9173 59 -65.0782 60 -64.7656
61 -64.7510 62 -65.2183 63 -64.6021 64 -64.8234 65 -49.9587
66 -50.1462 67 -49.9358 68 -49.9541 69 -50.8568 70 -49.9565
71 -50.1730 72 -30.4429 73 -36.2093 74 -35.6866 75 -36.0980
76 -35.8094 77 -35.7044 78 -36.0503 79 -35.5257 80 -34.4603
81 -34.3814 82 -34.1577 83 -34.3676 84 -34.1638 85 -34.4129
86 -34.2971 87 -34.3546 88 -34.3933 89 -34.2814 90 -34.2497
91 -33.9762 92 -34.2245 93 -34.1725 94 -35.5099
E-fermi : 4.5300 XC(G=0): -9.0597 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
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161 0.1886 2.00000
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178 1.1571 2.00000
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184 1.8714 2.00000
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186 2.3391 2.00000
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196 7.0535 -0.00000
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199 7.5005 -0.00000
200 7.6014 -0.00000
201 7.9290 -0.00000
202 7.9985 -0.00000
203 8.0821 -0.00000
204 8.1976 -0.00000
205 8.2487 -0.00000
206 8.2732 -0.00000
207 8.3724 -0.00000
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210 8.5846 -0.00000
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212 8.7950 -0.00000
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215 8.9519 -0.00000
216 8.9781 -0.00000
217 9.0673 -0.00000
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223 9.4440 -0.00000
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235 10.2084 0.00000
236 10.2550 0.00000
237 10.3190 0.00000
238 10.3564 0.00000
239 10.4288 0.00000
240 10.4587 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2730 2.00000
2 -18.1868 2.00000
3 -18.0269 2.00000
4 -17.7075 2.00000
5 -17.6705 2.00000
6 -17.6006 2.00000
7 -17.4235 2.00000
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27 -16.2618 2.00000
28 -16.2421 2.00000
29 -16.2007 2.00000
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35 -13.2665 2.00000
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63 -5.3404 2.00000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4178.87447 -4098.38117 -3691.59776 339.12178 -382.13492 218.13834
Hartree 2618.30437 2578.98147 2842.58343 -1.16222 -253.25181 54.16403
E(xc) -1641.77751 -1641.37875 -1641.71053 0.25548 -0.51765 0.59459
Local -3706.54828 -3696.66761 -4371.30940 -311.90645 625.51426 -246.51754
n-local -103.85986 -100.90592 -98.39809 14.20936 -2.05127 -1.27151
augment 90.37891 88.93250 86.13158 -2.89696 -0.63533 -1.02591
Kinetic 6449.09142 6395.73749 6398.37498 -47.45750 10.65201 -32.51569
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.0922495 3.6956669 1.4518791 -9.8364974 -2.4247116 -8.4337066
in kB 6.2516054 5.6457583 2.2179917 -15.0269189 -3.7041584 -12.8839178
external PRESSURE = 4.7051185 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
-----------------------------------------------------------------------------------------------
0.426E+02 0.158E+02 0.642E+02 -.419E+02 -.197E+02 -.672E+02 -.685E+00 0.395E+01 0.305E+01 -.323E-04 -.799E-03 0.681E-03
0.376E+02 0.520E+02 -.872E+02 -.415E+02 -.562E+02 0.917E+02 0.386E+01 0.418E+01 -.440E+01 0.142E-02 0.478E-04 -.214E-03
0.363E+02 -.750E+02 -.907E+01 -.421E+02 0.756E+02 0.994E+01 0.581E+01 -.729E+00 -.825E+00 -.705E-03 0.104E-02 0.158E-02
0.325E+02 0.391E+02 -.826E+02 -.351E+02 -.410E+02 0.918E+02 0.254E+01 0.194E+01 -.918E+01 -.238E-02 -.201E-02 -.182E-02
-.286E+02 0.110E+02 0.139E+02 0.284E+02 -.527E+01 -.164E+02 0.173E+00 -.569E+01 0.255E+01 0.317E-03 -.246E-02 -.123E-02
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-----------------------------------------------------------------------------------------------
0.520E+02 -.130E+03 -.282E+02 -.590E-12 0.242E-12 0.639E-13 -.520E+02 0.130E+03 0.283E+02 -.129E-01 0.144E-02 0.569E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.06169 6.61981 8.48455 -0.023142 -0.007147 -0.017035
7.97285 5.58786 8.30491 -0.002330 0.004637 0.067746
3.66474 4.54408 -0.03995 0.013115 -0.040290 0.044097
2.06507 8.19065 2.52263 0.031050 0.009186 0.019933
6.89530 8.36363 0.33061 0.014556 0.022797 -0.002826
6.22467 5.50286 6.81548 0.001115 0.008867 0.011845
2.19371 1.28149 5.15369 0.022003 -0.012206 0.020470
5.37523 4.63303 2.54241 0.006563 0.000302 0.003945
5.42957 1.03333 9.45921 0.000418 -0.003295 -0.026142
0.16030 4.83980 5.46662 0.015021 0.020767 -0.049289
4.43417 0.09193 6.90545 -0.017302 -0.051217 0.024885
2.22210 2.52648 9.91181 -0.013491 0.032302 0.036928
9.94279 1.23465 9.00816 0.004335 0.009689 0.014382
8.66053 8.80950 4.22462 -0.051241 0.081204 0.049813
5.91549 1.68755 2.17154 -0.028963 -0.026314 0.028287
9.94177 6.97538 0.58796 0.040252 0.060011 0.020949
8.76151 3.56070 7.49759 0.020002 -0.089970 0.049407
6.14096 2.57201 7.08483 -0.050505 -0.020748 0.007777
1.34761 2.09483 2.40428 0.053545 -0.072255 -0.003738
5.83278 8.15202 5.41356 0.063517 -0.022822 -0.038308
0.24624 9.59312 6.56219 0.064201 -0.034632 -0.032057
4.98251 8.98973 2.64648 -0.028006 -0.013295 0.027669
0.23203 6.98110 7.68252 -0.013435 0.026347 0.024795
8.38348 5.83106 3.13711 -0.025228 0.108277 0.008149
9.19205 1.24896 1.87446 -0.028214 -0.006552 -0.021985
5.95212 7.39424 9.56112 0.025890 0.005107 0.027247
5.01046 4.61363 0.91197 -0.020814 -0.018402 -0.004990
2.03345 1.07404 3.53821 0.004468 -0.005567 -0.060088
2.25821 1.58003 1.09452 -0.023200 0.007881 -0.022596
3.64099 3.09158 9.23241 -0.005776 0.025559 0.009806
5.48714 4.02015 6.67849 0.010172 0.002674 0.012893
6.16442 8.25997 1.80157 0.020053 -0.007667 -0.072173
6.16994 6.55719 5.53769 0.004807 0.009214 0.077958
4.21193 0.39549 8.50534 -0.032217 0.011550 0.003072
5.04022 1.53411 0.78901 0.042235 0.029565 0.031070
8.38016 7.43164 3.42658 -0.018439 -0.165690 -0.046383
6.11024 2.32386 8.69138 -0.008589 0.007674 -0.044714
5.42862 1.29527 6.36440 0.002374 0.025285 0.004612
0.45516 6.50384 9.26599 -0.025836 -0.012080 0.021919
1.36250 1.66159 8.82491 0.014714 0.014816 0.003443
1.38280 4.39966 4.48949 -0.051885 0.003482 -0.032502
8.75923 6.96902 7.54598 -0.009767 0.033368 0.002058
1.07025 7.83050 1.24165 -0.017907 0.000238 -0.040421
7.70190 2.58844 6.63483 0.021306 0.029760 -0.025632
9.16160 2.67057 8.83642 -0.025457 0.030645 -0.013433
6.86941 5.29417 2.79306 0.066430 0.003276 0.026080
4.81316 8.29697 4.13313 -0.015186 0.025057 -0.050825
5.03382 8.68547 6.79539 0.012697 -0.014069 0.019438
9.87241 8.61746 5.32583 0.009963 0.034236 0.026512
3.53261 8.79029 1.89857 -0.009149 0.015555 0.013608
5.54802 0.32444 2.99476 0.037787 0.031517 -0.026257
0.78428 5.94603 6.51529 -0.017761 0.005908 0.044737
10.01812 3.55006 6.42305 0.006609 -0.025415 0.034237
9.02624 5.17296 4.52936 0.031114 -0.006906 0.000522
2.88139 2.77283 5.38854 -0.006378 -0.065709 -0.028566
9.64702 0.66670 0.37255 -0.006227 0.017865 -0.069871
3.65771 6.00257 9.20305 -0.026006 -0.017523 0.025681
8.60589 8.06515 0.39962 -0.008295 -0.028118 -0.027242
3.18584 0.03500 5.76939 -0.011642 0.037088 0.014594
1.18428 8.42598 7.45234 0.013213 0.002588 0.018873
5.34203 3.00373 3.07748 0.028656 0.060860 -0.068197
7.60589 1.94536 1.74735 0.028170 -0.029191 0.016927
0.73987 0.96116 5.94344 0.034454 0.027669 -0.037562
3.72861 5.02657 4.74247 -0.035468 -0.033884 0.040942
6.75662 9.94908 9.58270 -0.008210 0.004742 -0.002867
9.35405 0.00592 3.20008 -0.019059 0.007589 -0.024462
1.90970 4.22130 0.46740 0.040477 -0.071369 0.008751
9.23763 10.14049 7.85535 -0.020600 0.031234 0.034130
3.94225 5.49753 3.36364 0.026947 -0.021174 -0.041099
7.22004 9.29891 5.24314 0.018013 -0.019884 0.026873
9.51069 5.52412 1.69057 -0.022915 0.001982 -0.019067
2.66342 4.02680 4.88071 -0.016592 0.014377 0.009795
2.72401 6.38141 9.02419 -0.006823 -0.039561 -0.030155
9.02780 9.00860 0.33288 -0.023455 0.005319 -0.012476
3.23313 9.37411 5.16237 0.023851 -0.051984 -0.028019
2.04676 8.16196 6.96461 -0.018393 0.040845 0.040925
5.09604 2.86270 4.05725 -0.022616 -0.050109 0.034656
7.61845 2.71339 1.06077 0.007923 0.007609 -0.024689
0.09124 1.73969 6.08023 0.007849 0.020892 0.032661
6.92530 9.60026 8.55291 -0.017142 0.011941 0.004992
9.57245 0.69414 4.04669 0.008054 -0.002869 -0.012049
1.25971 4.89408 10.06799 -0.019681 -0.006171 -0.027564
8.37381 0.50134 7.42804 -0.031521 0.000103 -0.009574
4.13083 6.56959 3.37754 0.007124 0.035303 0.036107
7.60734 9.43401 6.25881 0.002817 -0.007922 -0.011106
0.28667 5.18428 2.15400 -0.000711 -0.008056 -0.021324
7.62032 0.40817 9.83674 0.001225 0.002571 0.011573
0.20970 9.75821 3.00548 -0.018902 -0.006197 -0.007952
1.64543 4.20474 1.53372 0.015010 0.003873 -0.002074
8.89342 9.27383 8.42609 -0.026677 0.020574 -0.019425
3.05125 5.35871 2.71674 -0.000598 0.000306 0.002274
6.79847 0.09737 4.92714 -0.007643 0.031000 -0.024782
9.14185 4.69390 1.07016 0.000524 0.001064 0.001972
3.45470 5.83409 5.31289 0.014779 -0.007887 -0.000503
-----------------------------------------------------------------------------------
total drift: 0.009162 -0.076775 0.032689
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.9073283906 eV
energy without entropy= -629.8518019006 energy(sigma->0) = -629.88881956
d Force = 0.5753782E-03[ 0.137E-03, 0.101E-02] d Energy = 0.5974586E-03-0.221E-04
d Force = 0.9473571E-01[ 0.984E-01, 0.911E-01] d Ewald = 0.9473828E-01-0.257E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.1612654E-02 (-0.4135161E+00)
number of electron 378.9999725 magnetization
augmentation part 18.6624768 magnetization
free energy = -0.629905713830E+03 energy without entropy= -0.629850228424E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 2) ---------------------------------------
eigenvalue-minimisations : 4400
total energy-change (2. order) :-0.7593275E-02 (-0.8729094E-02)
number of electron 378.9999725 magnetization
augmentation part 18.6643491 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8641
0.8641
free energy = -0.629913307105E+03 energy without entropy= -0.629857821221E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 3) ---------------------------------------
eigenvalue-minimisations : 4568
total energy-change (2. order) : 0.5965246E-03 (-0.1608191E-03)
number of electron 378.9999725 magnetization
augmentation part 18.6630837 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5124
0.9893 2.0355
free energy = -0.629912710580E+03 energy without entropy= -0.629857229548E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 4) ---------------------------------------
eigenvalue-minimisations : 4440
total energy-change (2. order) : 0.1841220E-03 (-0.1874721E-03)
number of electron 378.9999725 magnetization
augmentation part 18.6621170 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2714
2.1302 0.9123 0.7717
free energy = -0.629912526458E+03 energy without entropy= -0.629857045190E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 5) ---------------------------------------
eigenvalue-minimisations : 4400
total energy-change (2. order) : 0.1400269E-05 (-0.3989971E-04)
number of electron 378.9999725 magnetization
augmentation part 18.6625444 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2605
2.3296 0.8631 0.9247 0.9247
free energy = -0.629912525058E+03 energy without entropy= -0.629857036895E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 6) ---------------------------------------
eigenvalue-minimisations : 4408
total energy-change (2. order) : 0.5085309E-05 (-0.1482117E-04)
number of electron 378.9999725 magnetization
augmentation part 18.6626684 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2559
2.3407 1.0097 1.0097 0.9598 0.9598
free energy = -0.629912519973E+03 energy without entropy= -0.629857026183E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 7) ---------------------------------------
eigenvalue-minimisations : 2560
total energy-change (2. order) : 0.1701217E-05 (-0.1277674E-05)
number of electron 378.9999725 magnetization
augmentation part 18.6626684 magnetization
free energy = -0.629912518271E+03 energy without entropy= -0.629857022074E+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 -86.7497 2 -84.7505 3 -86.4659 4 -86.1012 5 -86.5105
6 -86.2796 7 -86.3419 8 -86.2530 9 -86.4655 10 -86.9910
11 -87.0552 12 -86.2952 13 -86.4729 14 -85.8674 15 -86.5806
16 -86.5618 17 -86.1729 18 -86.7612 19 -85.8270 20 -86.7685
21 -85.8502 22 -87.0855 23 -86.6588 24 -86.6311 25 -86.1772
26 -73.0911 27 -72.7468 28 -72.6069 29 -72.3033 30 -72.2993
31 -72.8994 32 -72.7941 33 -73.0502 34 -72.8902 35 -72.5848
36 -72.5366 37 -72.5287 38 -73.0019 39 -72.7011 40 -72.6601
41 -72.9489 42 -72.1648 43 -72.6747 44 -72.5350 45 -72.5014
46 -72.6864 47 -73.0989 48 -73.3347 49 -72.1643 50 -72.7452
51 -72.8935 52 -72.7875 53 -72.7363 54 -72.8307 55 -73.0401
56 -72.8903 57 -65.3471 58 -64.9140 59 -65.0795 60 -64.7613
61 -64.7510 62 -65.2154 63 -64.5952 64 -64.8257 65 -49.9526
66 -50.1557 67 -49.9416 68 -49.9489 69 -50.8681 70 -49.9700
71 -50.1611 72 -30.4495 73 -36.2027 74 -35.6777 75 -36.0849
76 -35.8086 77 -35.6861 78 -36.0357 79 -35.5087 80 -34.4553
81 -34.3897 82 -34.1528 83 -34.3533 84 -34.1618 85 -34.4238
86 -34.2823 87 -34.3425 88 -34.4114 89 -34.2782 90 -34.2439
91 -33.9808 92 -34.2332 93 -34.1597 94 -35.5059
E-fermi : 4.5336 XC(G=0): -9.0598 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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150 -0.3035 2.00000
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152 -0.2552 2.00000
153 -0.2400 2.00000
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160 0.1582 2.00000
161 0.1866 2.00000
162 0.2274 2.00000
163 0.2497 2.00000
164 0.2941 2.00000
165 0.3455 2.00000
166 0.3855 2.00000
167 0.4612 2.00000
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172 0.6531 2.00000
173 0.7764 2.00000
174 0.8393 2.00000
175 0.8779 2.00000
176 0.9123 2.00000
177 1.0499 2.00000
178 1.1550 2.00000
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180 1.3011 2.00000
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183 1.6859 2.00000
184 1.8730 2.00000
185 1.8967 2.00000
186 2.3323 2.00000
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200 7.5975 -0.00000
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207 8.3714 -0.00000
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215 8.9501 -0.00000
216 8.9767 -0.00000
217 9.0643 -0.00000
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238 10.3506 0.00000
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240 10.4622 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2757 2.00000
2 -18.1825 2.00000
3 -18.0287 2.00000
4 -17.7076 2.00000
5 -17.6759 2.00000
6 -17.5996 2.00000
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24 -16.4452 2.00000
25 -16.3916 2.00000
26 -16.3066 2.00000
27 -16.2645 2.00000
28 -16.2437 2.00000
29 -16.1979 2.00000
30 -16.1036 2.00000
31 -15.9062 2.00000
32 -13.9353 2.00000
33 -13.5216 2.00000
34 -13.3938 2.00000
35 -13.2619 2.00000
36 -13.0203 2.00000
37 -12.9416 2.00000
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40 -9.9988 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
18.804 26.238 0.012 0.014 -0.002 0.022 0.026 -0.003
26.238 36.615 0.016 0.019 -0.003 0.030 0.036 -0.005
0.012 0.016 4.233 -0.002 -0.001 7.891 -0.004 -0.002
0.014 0.019 -0.002 4.226 0.003 -0.004 7.877 0.005
-0.002 -0.003 -0.001 0.003 4.229 -0.002 0.005 7.884
0.022 0.030 7.891 -0.004 -0.002 14.721 -0.008 -0.003
0.026 0.036 -0.004 7.877 0.005 -0.008 14.696 0.009
-0.003 -0.005 -0.002 0.005 7.884 -0.003 0.009 14.709
total augmentation occupancy for first ion, spin component: 1
8.900 -4.393 0.373 3.018 0.201 -0.176 -1.087 -0.120
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0.373 -0.383 2.806 1.237 1.711 -0.828 -0.404 -0.612
3.018 -2.157 1.237 4.482 -0.062 -0.413 -1.254 -0.073
0.201 -0.136 1.711 -0.062 4.865 -0.611 -0.075 -1.486
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-0.120 0.085 -0.612 -0.073 -1.486 0.218 0.049 0.473
------------------------ 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 -4179.78025 -4097.67119 -3691.17875 340.90106 -384.48145 218.24904
Hartree 2617.58078 2578.80570 2843.68035 -0.73606 -254.37171 53.88158
E(xc) -1641.75135 -1641.35792 -1641.68824 0.26319 -0.51154 0.59046
Local -3704.93066 -3697.18851 -4373.03564 -313.74898 629.00704 -246.24555
n-local -103.80853 -100.67938 -98.29987 14.22243 -2.19197 -1.19584
augment 90.37894 88.92004 86.13279 -2.90566 -0.62164 -1.03642
Kinetic 6448.97871 6395.43976 6398.30660 -47.89414 10.68702 -32.63266
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.0453239 3.6461494 1.2948922 -9.8981680 -2.4842534 -8.3893863
in kB 6.1799187 5.5701119 1.9781675 -15.1211311 -3.7951185 -12.8162111
external PRESSURE = 4.5760660 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
-----------------------------------------------------------------------------------------------
0.430E+02 0.158E+02 0.645E+02 -.423E+02 -.198E+02 -.676E+02 -.698E+00 0.394E+01 0.309E+01 -.757E-03 0.128E-02 -.123E-02
0.377E+02 0.521E+02 -.870E+02 -.416E+02 -.563E+02 0.915E+02 0.381E+01 0.419E+01 -.443E+01 0.701E-04 0.428E-03 -.324E-03
0.365E+02 -.750E+02 -.886E+01 -.422E+02 0.757E+02 0.978E+01 0.578E+01 -.664E+00 -.898E+00 -.147E-02 -.113E-02 0.194E-02
0.322E+02 0.396E+02 -.829E+02 -.347E+02 -.416E+02 0.921E+02 0.258E+01 0.201E+01 -.919E+01 0.520E-03 -.380E-04 0.135E-02
-.289E+02 0.110E+02 0.141E+02 0.287E+02 -.530E+01 -.166E+02 0.260E+00 -.565E+01 0.253E+01 -.565E-03 0.578E-03 0.154E-02
-.146E+02 -.152E+02 -.586E+02 0.203E+02 0.162E+02 0.649E+02 -.570E+01 -.102E+01 -.631E+01 -.133E-02 0.111E-02 -.145E-02
0.127E+02 0.967E+01 -.545E+01 -.160E+02 -.134E+02 0.659E+01 0.338E+01 0.371E+01 -.114E+01 0.118E-02 0.247E-03 0.185E-03
0.339E+01 -.223E+02 -.123E+02 -.965E+01 0.207E+02 0.165E+02 0.627E+01 0.160E+01 -.423E+01 -.232E-02 -.508E-03 0.120E-02
-.309E+01 0.578E+02 -.211E+02 0.968E+01 -.604E+02 0.222E+02 -.657E+01 0.262E+01 -.113E+01 -.864E-03 -.480E-03 0.456E-03
0.706E+01 -.271E+02 0.339E+02 -.547E+01 0.242E+02 -.330E+02 -.160E+01 0.295E+01 -.903E+00 0.233E-02 0.811E-03 -.790E-03
0.532E+02 0.349E+02 -.812E+01 -.551E+02 -.338E+02 0.548E+01 0.188E+01 -.106E+01 0.265E+01 -.368E-03 -.490E-03 -.143E-02
0.482E+02 -.423E+02 0.128E+01 -.499E+02 0.460E+02 0.238E+01 0.176E+01 -.363E+01 -.371E+01 0.836E-03 -.342E-03 0.151E-02
-.871E+01 0.429E+02 0.857E+01 0.657E+01 -.433E+02 -.111E+02 0.211E+01 0.492E+00 0.254E+01 0.153E-02 -.935E-03 0.339E-03
0.407E+01 -.546E+02 0.340E+02 -.521E+01 0.582E+02 -.321E+02 0.109E+01 -.367E+01 -.188E+01 -.229E-04 0.192E-03 -.777E-04
-.651E+02 -.426E+02 -.413E+02 0.627E+02 0.441E+02 0.424E+02 0.237E+01 -.149E+01 -.104E+01 -.122E-02 -.699E-03 0.105E-02
0.766E+01 0.501E+02 -.312E+02 -.107E+02 -.512E+02 0.344E+02 0.303E+01 0.108E+01 -.317E+01 0.765E-03 0.594E-03 0.129E-02
0.209E+02 -.103E+03 -.464E+02 -.216E+02 0.107E+03 0.466E+02 0.723E+00 -.361E+01 -.148E+00 0.295E-03 0.471E-04 -.523E-03
0.532E+01 -.369E+02 0.391E+02 -.214E+01 0.359E+02 -.369E+02 -.319E+01 0.915E+00 -.228E+01 -.137E-02 -.952E-03 -.887E-03
0.104E+03 -.967E+02 -.152E+02 -.105E+03 0.100E+03 0.156E+02 0.105E+01 -.332E+01 -.392E+00 0.101E-02 0.696E-03 -.230E-03
-.247E+02 0.681E+01 -.191E+02 0.292E+02 -.294E+01 0.174E+02 -.443E+01 -.388E+01 0.170E+01 -.590E-03 0.552E-03 -.648E-03
-.266E+02 -.112E+02 -.154E+02 0.230E+02 0.127E+02 0.191E+02 0.357E+01 -.149E+01 -.369E+01 0.505E-03 -.448E-03 -.159E-02
0.456E+02 0.118E+02 0.270E+02 -.445E+02 -.122E+02 -.271E+02 -.117E+01 0.477E+00 0.975E-01 -.410E-03 0.257E-03 0.147E-02
-.618E+02 -.128E+02 -.195E+02 0.594E+02 0.144E+02 0.185E+02 0.237E+01 -.152E+01 0.927E+00 0.125E-02 0.273E-03 -.929E-03
-.407E+02 0.662E+02 0.568E+02 0.444E+02 -.642E+02 -.610E+02 -.365E+01 -.198E+01 0.425E+01 -.324E-03 0.229E-02 0.252E-03
-.250E+02 -.725E+02 -.786E+02 0.256E+02 0.701E+02 0.818E+02 -.638E+00 0.247E+01 -.321E+01 0.934E-03 -.120E-02 0.110E-02
0.359E+02 0.618E+02 0.110E+02 -.361E+02 -.642E+02 -.496E+01 0.270E+00 0.238E+01 -.604E+01 -.253E-02 0.269E-02 0.251E-02
-.686E+02 -.633E+02 0.394E+02 0.872E+02 0.645E+02 -.501E+02 -.186E+02 -.124E+01 0.107E+02 -.749E-03 -.203E-02 -.671E-05
0.149E+02 0.623E+02 0.647E+02 -.568E+01 -.819E+02 -.767E+02 -.918E+01 0.196E+02 0.120E+02 0.310E-02 -.683E-02 -.381E-02
0.166E+01 0.861E+02 -.378E+02 0.142E+02 -.112E+03 0.420E+02 -.158E+02 0.262E+02 -.420E+01 -.113E-03 -.140E-02 -.854E-03
0.400E+01 -.560E+02 0.108E+03 0.173E+02 0.449E+02 -.133E+03 -.213E+02 0.111E+02 0.245E+02 -.185E-02 0.328E-03 -.526E-03
0.805E+02 -.747E+02 0.289E+02 -.107E+03 0.761E+02 -.395E+02 0.264E+02 -.136E+01 0.106E+02 -.291E-02 0.826E-03 -.401E-03
-.207E+02 0.824E+02 0.109E+02 0.309E+02 -.989E+02 -.863E-01 -.102E+02 0.164E+02 -.108E+02 0.442E-03 0.200E-02 -.160E-03
-.924E+01 0.733E+02 0.834E+01 0.151E+02 -.852E+02 -.292E+02 -.587E+01 0.118E+02 0.209E+02 -.409E-02 0.235E-02 0.718E-03
0.155E+03 0.114E+03 -.704E+02 -.181E+03 -.120E+03 0.843E+02 0.251E+02 0.583E+01 -.139E+02 -.326E-02 -.363E-03 -.138E-02
0.611E+02 -.618E+01 -.364E+02 -.855E+02 0.136E+02 0.411E+02 0.244E+02 -.740E+01 -.474E+01 -.176E-02 -.621E-03 0.325E-02
-.409E+02 -.913E+01 0.477E+02 0.353E+02 0.136E+02 -.584E+02 0.557E+01 -.437E+01 0.107E+02 0.704E-03 -.610E-02 -.139E-02
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-.856E+02 0.689E+02 -.456E+02 0.996E+02 -.830E+02 0.496E+02 -.140E+02 0.141E+02 -.391E+01 0.163E-02 -.314E-03 -.801E-03
-.534E+02 0.300E+02 0.645E+02 0.663E+02 -.385E+02 -.891E+02 -.128E+02 0.848E+01 0.247E+02 -.564E-03 0.313E-02 -.125E-02
0.501E+02 -.471E+02 0.158E+03 -.563E+02 0.482E+02 -.185E+03 0.611E+01 -.106E+01 0.274E+02 0.384E-02 0.101E-02 -.260E-02
0.976E+02 -.222E+02 0.101E+01 -.118E+03 0.402E+02 -.141E+02 0.201E+02 -.180E+02 0.131E+02 -.951E-03 0.310E-02 -.582E-03
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-.493E+02 0.302E+02 0.155E+03 0.626E+02 -.447E+02 -.179E+03 -.132E+02 0.146E+02 0.231E+02 -.194E-02 -.248E-03 0.148E-02
0.183E+02 -.118E+03 -.126E+03 -.257E+02 0.129E+03 0.146E+03 0.745E+01 -.114E+02 -.204E+02 -.289E-02 0.169E-02 0.128E-02
-.286E+02 0.478E+02 0.411E+02 0.272E+02 -.457E+02 -.431E+02 0.135E+01 -.207E+01 0.200E+01 0.108E-02 0.313E-02 0.136E-02
0.124E+03 0.680E+02 -.158E+02 -.144E+03 -.779E+02 0.191E+02 0.208E+02 0.983E+01 -.338E+01 -.309E-03 -.750E-04 -.118E-02
0.565E+02 0.114E+03 -.100E+03 -.590E+02 -.129E+03 0.119E+03 0.254E+01 0.151E+02 -.191E+02 0.667E-03 -.455E-03 -.361E-02
-.809E+02 0.581E+02 0.564E+02 0.939E+02 -.788E+02 -.576E+02 -.130E+02 0.207E+02 0.114E+01 -.849E-04 0.354E-02 0.164E-02
0.104E+03 0.343E+02 0.114E+03 -.111E+03 -.294E+02 -.138E+03 0.648E+01 -.493E+01 0.236E+02 0.965E-03 0.860E-04 0.120E-02
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0.380E+02 0.648E+02 0.392E+02 -.527E+02 -.703E+02 -.331E+02 0.147E+02 0.551E+01 -.613E+01 0.100E-02 0.453E-03 0.516E-03
-.512E+02 -.636E+00 -.728E+02 0.713E+02 -.341E+01 0.892E+02 -.201E+02 0.408E+01 -.164E+02 0.479E-02 -.574E-02 -.725E-02
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0.457E+02 -.629E+02 0.264E+02 -.414E+02 0.634E+02 -.222E+02 -.433E+01 -.448E+00 -.418E+01 -.436E-02 0.281E-02 0.269E-02
-.128E+02 0.428E+02 -.658E+01 0.926E+01 -.514E+02 0.726E+01 0.351E+01 0.852E+01 -.720E+00 0.512E-03 0.139E-02 0.175E-02
0.517E+02 0.592E+02 -.687E+00 -.558E+02 -.558E+02 0.620E+01 0.420E+01 -.348E+01 -.552E+01 -.472E-03 0.232E-03 -.219E-02
-.114E+03 -.984E+01 -.738E+02 0.114E+03 0.194E+02 0.913E+02 0.911E-01 -.950E+01 -.176E+02 -.802E-03 0.970E-03 0.194E-02
-.199E+02 -.712E+01 -.498E+02 0.176E+02 0.779E+01 0.441E+02 0.229E+01 -.655E+00 0.581E+01 -.971E-03 0.738E-03 -.354E-02
-.731E+02 -.657E+02 -.598E+02 0.730E+02 0.595E+02 0.680E+02 0.202E+00 0.614E+01 -.821E+01 -.223E-02 -.375E-02 0.160E-02
0.290E+02 -.521E+01 0.167E+02 -.260E+02 0.153E+01 -.162E+02 -.303E+01 0.368E+01 -.458E+00 0.528E-02 0.144E-02 -.148E-02
-.249E+02 -.476E+02 -.642E+02 0.438E+02 0.355E+02 0.727E+02 -.189E+02 0.121E+02 -.853E+01 -.166E-02 -.292E-02 -.242E-02
-.630E+01 0.268E+02 -.273E+01 0.309E+01 -.273E+02 0.557E+01 0.322E+01 0.477E+00 -.285E+01 -.120E-02 0.270E-03 0.264E-03
0.143E+02 -.261E+02 0.198E+02 -.197E+02 0.240E+02 -.223E+02 0.533E+01 0.211E+01 0.247E+01 0.969E-03 -.117E-02 -.119E-02
0.598E+02 -.570E+02 -.355E+02 -.600E+02 0.563E+02 0.352E+02 0.120E+00 0.660E+00 0.347E+00 0.294E-02 -.232E-02 0.592E-02
0.544E+01 0.217E+02 0.182E+01 -.290E+01 -.222E+02 -.286E+01 -.255E+01 0.526E+00 0.106E+01 -.673E-03 0.102E-02 -.151E-02
0.350E+02 -.455E+02 0.708E+02 -.324E+02 0.459E+02 -.751E+02 -.262E+01 -.480E+00 0.430E+01 -.177E-02 -.144E-02 -.106E-02
-.311E+02 -.352E+02 0.113E+01 0.321E+02 0.338E+02 -.346E+01 -.943E+00 0.145E+01 0.234E+01 -.778E-03 -.927E-03 0.187E-03
-.126E+02 0.519E+02 0.196E+02 0.109E+02 -.495E+02 -.195E+02 0.163E+01 -.233E+01 -.131E+00 0.147E-02 0.127E-02 0.386E-03
-.213E+02 -.344E+02 0.921E+00 0.233E+02 0.365E+02 -.111E+01 -.199E+01 -.212E+01 0.186E+00 0.755E-03 -.128E-03 -.137E-02
0.449E+02 -.291E+02 0.137E+02 -.514E+02 0.317E+02 -.149E+02 0.646E+01 -.258E+01 0.117E+01 0.689E-04 0.159E-03 0.196E-04
-.280E+02 -.380E+02 -.466E+00 0.308E+02 0.441E+02 0.551E-01 -.279E+01 -.612E+01 0.398E+00 0.113E-03 0.337E-04 0.483E-03
0.164E+02 0.588E+02 0.351E+02 -.160E+02 -.644E+02 -.393E+02 -.338E+00 0.564E+01 0.423E+01 0.128E-03 0.989E-04 -.300E-03
-.630E+02 0.221E+02 0.214E+02 0.690E+02 -.237E+02 -.245E+02 -.593E+01 0.161E+01 0.317E+01 0.420E-03 0.822E-05 -.197E-03
0.424E+01 0.821E+01 -.545E+02 -.603E+01 -.922E+01 0.612E+02 0.179E+01 0.973E+00 -.681E+01 -.657E-03 -.818E-04 -.385E-04
-.145E+02 -.605E+02 0.322E+02 0.147E+02 0.656E+02 -.368E+02 -.153E+00 -.512E+01 0.456E+01 -.253E-03 -.298E-03 0.329E-03
0.385E+02 -.326E+02 0.593E+01 -.428E+02 0.381E+02 -.493E+01 0.432E+01 -.549E+01 -.971E+00 0.717E-03 -.237E-03 -.132E-03
-.928E+01 0.203E+02 0.403E+02 0.101E+02 -.220E+02 -.452E+02 -.866E+00 0.168E+01 0.496E+01 -.281E-03 0.127E-04 -.235E-03
0.294E+01 -.385E+02 -.219E+02 -.180E+01 0.417E+02 0.258E+02 -.113E+01 -.317E+01 -.395E+01 0.182E-03 -.379E-03 -.257E-03
0.252E+02 -.178E+02 0.137E+02 -.286E+02 0.212E+02 -.165E+02 0.341E+01 -.342E+01 0.286E+01 0.195E-03 0.192E-03 0.203E-03
0.309E+02 -.101E+02 0.207E+02 -.352E+02 0.127E+02 -.229E+02 0.427E+01 -.264E+01 0.213E+01 0.587E-06 -.365E-03 -.207E-03
0.108E+02 -.325E+02 0.890E+01 -.983E+01 0.381E+02 -.874E+01 -.999E+00 -.564E+01 -.127E+00 -.108E-03 0.343E-03 -.338E-04
-.143E+02 -.782E+01 -.370E+02 0.162E+02 0.849E+01 0.420E+02 -.194E+01 -.681E+00 -.501E+01 -.228E-03 -.178E-03 -.336E-03
-.363E+02 0.175E+02 -.147E+02 0.409E+02 -.192E+02 0.170E+02 -.458E+01 0.171E+01 -.229E+01 0.745E-03 -.712E-04 0.178E-03
-.287E+02 -.197E+02 -.105E+02 0.330E+02 0.228E+02 0.118E+02 -.433E+01 -.313E+01 -.130E+01 -.533E-04 -.122E-03 0.212E-03
-.372E+02 0.184E+02 0.114E+02 0.419E+02 -.203E+02 -.122E+02 -.465E+01 0.187E+01 0.821E+00 0.601E-04 0.862E-04 0.218E-04
0.174E+02 -.105E+02 -.419E+02 -.186E+02 0.105E+02 0.470E+02 0.123E+01 -.333E-03 -.512E+01 0.708E-03 -.225E-03 0.401E-03
0.112E+02 0.329E+02 -.183E+02 -.130E+02 -.373E+02 0.211E+02 0.177E+01 0.441E+01 -.284E+01 -.968E-04 -.432E-04 -.773E-04
0.444E+02 -.674E+01 0.324E+02 -.487E+02 0.612E+01 -.354E+02 0.425E+01 0.631E+00 0.304E+01 -.223E-03 -.307E-03 0.306E-05
-.135E+01 -.469E+02 0.150E+02 -.773E+00 0.518E+02 -.166E+02 0.211E+01 -.490E+01 0.158E+01 -.283E-03 -.261E-03 -.115E-03
0.146E+02 0.392E+02 0.241E+02 -.163E+02 -.433E+02 -.271E+02 0.179E+01 0.404E+01 0.309E+01 0.293E-03 0.120E-03 0.231E-03
0.219E+02 -.590E+02 -.454E+02 -.235E+02 0.644E+02 0.493E+02 0.167E+01 -.546E+01 -.394E+01 -.829E-04 -.251E-04 -.156E-03
-----------------------------------------------------------------------------------------------
0.515E+02 -.130E+03 -.274E+02 0.167E-12 -.583E-12 0.149E-12 -.515E+02 0.130E+03 0.274E+02 -.130E-01 0.228E-02 -.744E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.05738 6.62233 8.48563 -0.038344 -0.027965 0.002892
7.97321 5.58992 8.30674 -0.032140 0.013358 0.066157
3.66485 4.54358 -0.03773 0.023323 -0.007801 0.019074
2.06467 8.18619 2.52102 0.068742 0.027158 0.013480
6.89431 8.36357 0.32911 0.046761 0.058240 0.000019
6.22371 5.50373 6.81693 0.014129 -0.007568 0.058726
2.19682 1.27967 5.15066 -0.002229 -0.024398 -0.001012
5.37751 4.63324 2.54111 0.009492 0.028182 -0.039337
5.42707 1.03329 9.45830 0.017847 -0.004909 -0.017059
0.16078 4.84037 5.46727 -0.011244 0.006237 -0.007426
4.43514 0.08987 6.90488 -0.033940 -0.005826 0.008322
2.22194 2.52598 9.91373 -0.011313 0.048290 -0.041855
9.94110 1.23615 9.00820 -0.032292 0.036863 -0.006916
8.66021 8.81214 4.22609 -0.044308 -0.056592 -0.009055
5.91430 1.68658 2.17073 -0.010203 0.003693 0.018967
9.94199 6.97888 0.58668 0.007009 -0.013749 0.027018
8.76042 3.56271 7.50075 0.018661 -0.091724 -0.013957
6.13949 2.57250 7.08581 -0.011231 -0.012911 -0.013613
1.34984 2.08613 2.40314 0.004823 -0.016426 -0.010816
5.83462 8.15087 5.41253 0.011887 -0.007507 -0.036856
0.24767 9.59509 6.56200 0.052652 0.017701 0.011408
4.98215 8.98842 2.64668 -0.012902 0.025221 -0.026832
0.23107 6.98213 7.68391 -0.031999 0.042672 0.009901
8.38401 5.83232 3.13705 0.031413 0.001644 0.010140
9.19056 1.24670 1.87402 -0.025225 0.010705 -0.049894
5.95021 7.39440 9.56279 0.002180 -0.023112 -0.007211
5.01432 4.61274 0.90833 -0.014989 -0.010228 0.042658
2.03555 1.06616 3.53454 0.028851 -0.033160 0.001940
2.25762 1.57585 1.09123 -0.002106 -0.042873 0.001629
3.63922 3.09328 9.23091 -0.018746 0.015214 0.017575
5.48717 4.02115 6.67967 -0.008311 0.004162 0.006967
6.16523 8.26148 1.79988 -0.003764 -0.004430 -0.019119
6.16740 6.55703 5.54012 0.018052 -0.004239 0.042887
4.20932 0.39555 8.50429 -0.023474 0.004901 -0.002697
5.03964 1.53376 0.78894 0.017748 0.026843 -0.007858
8.38210 7.42905 3.42711 -0.001408 0.050799 0.040802
6.10926 2.32373 8.69150 -0.024488 0.003489 -0.023832
5.42866 1.29564 6.36483 -0.014402 -0.004483 0.001528
0.45562 6.50174 9.26561 -0.030585 -0.009851 0.037146
1.35939 1.66622 8.82362 0.033326 0.026301 0.026281
1.38309 4.40026 4.49003 -0.059130 -0.016128 -0.012217
8.75750 6.97168 7.54738 0.015181 0.033715 0.005048
1.06891 7.83296 1.23913 0.013174 0.023933 -0.028853
7.70106 2.59021 6.63615 0.024048 0.043512 -0.018301
9.15729 2.67275 8.83897 0.005334 -0.013966 0.017982
6.87133 5.29530 2.79314 0.012803 -0.013997 0.015551
4.81410 8.29612 4.13223 -0.007198 0.010509 -0.023951
5.03525 8.68471 6.79367 0.006897 -0.007012 0.035987
9.87165 8.62032 5.32804 0.006508 0.015627 -0.012314
3.53276 8.78991 1.89716 -0.031164 -0.000799 0.035853
5.54594 0.32534 2.99367 0.024209 -0.029377 0.002375
0.78207 5.95066 6.51424 -0.008056 -0.033446 0.017263
10.02049 3.55138 6.42828 -0.003235 0.006770 0.024375
9.02562 5.17011 4.53062 0.022698 0.012318 -0.033927
2.88542 2.76920 5.38263 -0.018545 0.024947 -0.043940
9.64388 0.66518 0.37035 0.002255 0.020687 -0.033328
3.65380 6.00583 9.20839 -0.006638 -0.036923 0.029338
8.60545 8.06653 0.39910 -0.002930 -0.001620 -0.038889
3.18571 0.03361 5.76893 0.034485 -0.048372 -0.010758
1.18211 8.42762 7.45663 0.005876 0.034405 0.007253
5.34431 3.00516 3.07484 -0.003442 0.021429 0.033021
7.60419 1.94280 1.74694 0.067293 0.007568 -0.012514
0.74357 0.96370 5.94233 -0.004821 0.001863 -0.021376
3.72752 5.02479 4.73975 0.009719 0.035816 0.039186
6.75518 9.94999 9.58219 0.009346 0.003381 -0.005892
9.35468 0.00465 3.19886 -0.038220 -0.003540 -0.017767
1.91322 4.21731 0.47641 -0.010228 -0.020833 0.012831
9.23557 10.14379 7.85341 -0.013726 0.040099 0.010418
3.94188 5.49640 3.36003 0.018992 -0.004249 -0.025528
7.21980 9.29770 5.24403 0.026873 0.029809 0.013795
9.51128 5.52507 1.68915 -0.009999 0.025189 -0.008765
2.66338 4.02641 4.87991 -0.011871 -0.043172 -0.002950
2.71811 6.37387 9.01719 -0.000329 -0.043149 -0.029050
9.02767 9.01047 0.33106 -0.039598 -0.011365 -0.012727
3.23565 9.37331 5.15888 0.025148 -0.009138 0.009699
2.04949 8.16858 6.97546 -0.014562 0.030140 0.040722
5.09430 2.86340 4.05545 -0.004076 -0.036379 -0.038670
7.61988 2.71387 1.06197 -0.002225 -0.029340 0.006324
0.10102 1.74601 6.08898 0.012604 0.011331 0.023703
6.92671 9.60165 8.55265 -0.023492 0.013884 0.003469
9.57805 0.69282 4.04400 0.011690 -0.000609 -0.004255
1.25816 4.89189 10.08274 0.007902 -0.027378 -0.009428
8.37129 0.50561 7.42638 -0.008149 -0.009599 -0.006420
4.12676 6.57053 3.37269 -0.004669 -0.013323 0.039265
7.60646 9.43324 6.25983 0.007977 -0.014057 -0.009101
0.28848 5.18765 2.15277 -0.009549 -0.010124 -0.028890
7.61836 0.41083 9.83671 -0.018422 -0.013102 0.010431
0.20720 9.75280 3.00029 -0.003875 -0.009881 -0.007997
1.65378 4.19625 1.54504 0.016379 0.004848 -0.027082
8.89048 9.27676 8.42336 -0.018868 0.023918 -0.021728
3.05188 5.35217 2.71205 0.015260 0.010994 0.016415
6.80008 0.09788 4.92849 -0.011983 0.010029 -0.021460
9.14444 4.69484 1.06750 0.000100 0.001454 0.007929
3.45839 5.83397 5.31147 0.018999 -0.039220 -0.020327
-----------------------------------------------------------------------------------
total drift: -0.007689 -0.062362 0.044150
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.9125182715 eV
energy without entropy= -629.8570220736 energy(sigma->0) = -629.89401954
d Force = 0.5113982E-02[ 0.214E-02, 0.809E-02] d Energy = 0.5189881E-02-0.759E-04
d Force =-0.2232146E+00[-0.195E+00,-0.252E+00] d Ewald =-0.2231975E+00-0.171E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.005190 1 .order -0.005114 -0.008091 -0.002137
(g-gl).g = 0.134E-01 g.g = 0.127E-01 gl.gl = 0.143E-01
g(Force) = 0.127E-01 g(Stress)= 0.000E+00 ortho = 0.609E-03
gamma = 0.94241
trial = 0.61034
opt step = 0.80918 (harmonic = 0.82934) maximal distance =0.01956187
next E = -629.912869 (d E = -0.00554)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.2975410E-03 (-0.4399466E-01)
number of electron 378.9999712 magnetization
augmentation part 18.6623367 magnetization
free energy = -0.629912222432E+03 energy without entropy= -0.629856738033E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 2) ---------------------------------------
eigenvalue-minimisations : 4392
total energy-change (2. order) :-0.8064609E-03 (-0.9284962E-03)
number of electron 378.9999712 magnetization
augmentation part 18.6627578 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8670
0.8670
free energy = -0.629913028892E+03 energy without entropy= -0.629857544326E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 3) ---------------------------------------
eigenvalue-minimisations : 4592
total energy-change (2. order) : 0.6401295E-04 (-0.1728496E-04)
number of electron 378.9999712 magnetization
augmentation part 18.6624336 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5099
0.9911 2.0287
free energy = -0.629912964880E+03 energy without entropy= -0.629857481675E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 4) ---------------------------------------
eigenvalue-minimisations : 4448
total energy-change (2. order) : 0.2036431E-04 (-0.1900119E-04)
number of electron 378.9999712 magnetization
augmentation part 18.6622123 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2780
2.1315 0.9116 0.7908
free energy = -0.629912944515E+03 energy without entropy= -0.629857460612E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 5) ---------------------------------------
eigenvalue-minimisations : 3504
total energy-change (2. order) :-0.2235101E-06 (-0.4078204E-05)
number of electron 378.9999712 magnetization
augmentation part 18.6622123 magnetization
free energy = -0.629912944739E+03 energy without entropy= -0.629857458430E+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 -86.7495 2 -84.7488 3 -86.4653 4 -86.1035 5 -86.5083
6 -86.2802 7 -86.3413 8 -86.2537 9 -86.4657 10 -86.9904
11 -87.0571 12 -86.2964 13 -86.4723 14 -85.8731 15 -86.5781
16 -86.5596 17 -86.1704 18 -86.7594 19 -85.8276 20 -86.7712
21 -85.8501 22 -87.0864 23 -86.6567 24 -86.6264 25 -86.1783
26 -73.0907 27 -72.7440 28 -72.6081 29 -72.3067 30 -72.3000
31 -72.8993 32 -72.7938 33 -73.0547 34 -72.8910 35 -72.5837
36 -72.5376 37 -72.5278 38 -73.0021 39 -72.7003 40 -72.6611
41 -72.9518 42 -72.1628 43 -72.6774 44 -72.5314 45 -72.4979
46 -72.6855 47 -73.1035 48 -73.3373 49 -72.1678 50 -72.7436
51 -72.8942 52 -72.7872 53 -72.7337 54 -72.8260 55 -73.0422
56 -72.8905 57 -65.3461 58 -64.9128 59 -65.0798 60 -64.7596
61 -64.7513 62 -65.2144 63 -64.5936 64 -64.8281 65 -49.9508
66 -50.1584 67 -49.9433 68 -49.9475 69 -50.8722 70 -49.9744
71 -50.1578 72 -30.4519 73 -36.1998 74 -35.6746 75 -36.0810
76 -35.8080 77 -35.6803 78 -36.0309 79 -35.5029 80 -34.4538
81 -34.3926 82 -34.1508 83 -34.3486 84 -34.1615 85 -34.4277
86 -34.2772 87 -34.3385 88 -34.4175 89 -34.2769 90 -34.2419
91 -33.9824 92 -34.2363 93 -34.1553 94 -35.5050
E-fermi : 4.5348 XC(G=0): -9.0598 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2942 2.00000
2 -18.1633 2.00000
3 -18.0257 2.00000
4 -17.7296 2.00000
5 -17.6404 2.00000
6 -17.5911 2.00000
7 -17.4620 2.00000
8 -17.4010 2.00000
9 -17.3140 2.00000
10 -17.2611 2.00000
11 -17.1753 2.00000
12 -17.0587 2.00000
13 -17.0307 2.00000
14 -16.9492 2.00000
15 -16.8777 2.00000
16 -16.8249 2.00000
17 -16.7622 2.00000
18 -16.7480 2.00000
19 -16.7003 2.00000
20 -16.6270 2.00000
21 -16.5869 2.00000
22 -16.5659 2.00000
23 -16.5140 2.00000
24 -16.4130 2.00000
25 -16.3669 2.00000
26 -16.3192 2.00000
27 -16.2683 2.00000
28 -16.2410 2.00000
29 -16.2143 2.00000
30 -16.1022 2.00000
31 -15.9045 2.00000
32 -13.9337 2.00000
33 -13.5213 2.00000
34 -13.3943 2.00000
35 -13.2609 2.00000
36 -13.0114 2.00000
37 -12.9392 2.00000
38 -12.6928 2.00000
39 -12.6155 2.00000
40 -9.9989 2.00000
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42 -9.6225 2.00000
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45 -9.1004 2.00000
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48 -7.3130 2.00000
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50 -6.8450 2.00000
51 -6.7330 2.00000
52 -6.6567 2.00000
53 -6.6306 2.00000
54 -6.4966 2.00000
55 -6.3671 2.00000
56 -6.2798 2.00000
57 -6.0519 2.00000
58 -5.8201 2.00000
59 -5.7559 2.00000
60 -5.6113 2.00000
61 -5.5080 2.00000
62 -5.4406 2.00000
63 -5.2141 2.00000
64 -4.9934 2.00000
65 -4.9315 2.00000
66 -4.8789 2.00000
67 -4.7920 2.00000
68 -4.7437 2.00000
69 -4.6360 2.00000
70 -4.5074 2.00000
71 -4.4881 2.00000
72 -4.4404 2.00000
73 -4.3398 2.00000
74 -4.2748 2.00000
75 -4.1674 2.00000
76 -4.1243 2.00000
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78 -3.9013 2.00000
79 -3.8539 2.00000
80 -3.8038 2.00000
81 -3.7640 2.00000
82 -3.6804 2.00000
83 -3.6355 2.00000
84 -3.5813 2.00000
85 -3.5419 2.00000
86 -3.5057 2.00000
87 -3.4302 2.00000
88 -3.3797 2.00000
89 -3.3470 2.00000
90 -3.2957 2.00000
91 -3.1928 2.00000
92 -3.1041 2.00000
93 -3.0860 2.00000
94 -2.9581 2.00000
95 -2.9179 2.00000
96 -2.8739 2.00000
97 -2.7691 2.00000
98 -2.7456 2.00000
99 -2.6802 2.00000
100 -2.6523 2.00000
101 -2.5942 2.00000
102 -2.5273 2.00000
103 -2.4746 2.00000
104 -2.4455 2.00000
105 -2.3830 2.00000
106 -2.2964 2.00000
107 -2.2296 2.00000
108 -2.1802 2.00000
109 -2.1291 2.00000
110 -2.0763 2.00000
111 -2.0408 2.00000
112 -1.9073 2.00000
113 -1.8943 2.00000
114 -1.8212 2.00000
115 -1.7796 2.00000
116 -1.7011 2.00000
117 -1.6738 2.00000
118 -1.6215 2.00000
119 -1.5793 2.00000
120 -1.5111 2.00000
121 -1.4669 2.00000
122 -1.4321 2.00000
123 -1.3761 2.00000
124 -1.3115 2.00000
125 -1.2800 2.00000
126 -1.2551 2.00000
127 -1.2379 2.00000
128 -1.1771 2.00000
129 -1.0987 2.00000
130 -1.0433 2.00000
131 -1.0102 2.00000
132 -1.0063 2.00000
133 -0.9857 2.00000
134 -0.9118 2.00000
135 -0.8452 2.00000
136 -0.7997 2.00000
137 -0.7510 2.00000
138 -0.7424 2.00000
139 -0.6874 2.00000
140 -0.6466 2.00000
141 -0.6314 2.00000
142 -0.5579 2.00000
143 -0.5103 2.00000
144 -0.4949 2.00000
145 -0.4637 2.00000
146 -0.4423 2.00000
147 -0.4055 2.00000
148 -0.3479 2.00000
149 -0.3304 2.00000
150 -0.3037 2.00000
151 -0.2851 2.00000
152 -0.2551 2.00000
153 -0.2397 2.00000
154 -0.1724 2.00000
155 -0.1101 2.00000
156 0.0027 2.00000
157 0.0039 2.00000
158 0.0322 2.00000
159 0.0901 2.00000
160 0.1571 2.00000
161 0.1860 2.00000
162 0.2278 2.00000
163 0.2506 2.00000
164 0.2947 2.00000
165 0.3448 2.00000
166 0.3845 2.00000
167 0.4593 2.00000
168 0.4924 2.00000
169 0.5438 2.00000
170 0.5539 2.00000
171 0.6127 2.00000
172 0.6546 2.00000
173 0.7770 2.00000
174 0.8394 2.00000
175 0.8775 2.00000
176 0.9128 2.00000
177 1.0498 2.00000
178 1.1542 2.00000
179 1.2354 2.00000
180 1.3001 2.00000
181 1.4813 2.00000
182 1.5525 2.00000
183 1.6872 2.00000
184 1.8735 2.00000
185 1.8972 2.00000
186 2.3299 2.00000
187 2.7052 2.00000
188 2.8724 2.00000
189 3.6160 2.00000
190 4.5398 0.95807
191 5.1074 -0.00039
192 5.9393 -0.00000
193 6.1784 -0.00000
194 6.6310 -0.00000
195 7.0382 -0.00000
196 7.0534 -0.00000
197 7.1224 -0.00000
198 7.4157 -0.00000
199 7.5009 -0.00000
200 7.5961 -0.00000
201 7.9316 -0.00000
202 7.9949 -0.00000
203 8.0831 -0.00000
204 8.1990 -0.00000
205 8.2486 -0.00000
206 8.2721 -0.00000
207 8.3712 -0.00000
208 8.4718 -0.00000
209 8.5412 -0.00000
210 8.5809 -0.00000
211 8.7167 -0.00000
212 8.7918 -0.00000
213 8.8433 -0.00000
214 8.8973 -0.00000
215 8.9493 -0.00000
216 8.9762 -0.00000
217 9.0631 -0.00000
218 9.0768 -0.00000
219 9.1437 -0.00000
220 9.2587 -0.00000
221 9.3115 -0.00000
222 9.3925 -0.00000
223 9.4424 -0.00000
224 9.5582 -0.00000
225 9.5600 -0.00000
226 9.6147 -0.00000
227 9.6672 -0.00000
228 9.7208 -0.00000
229 9.8596 0.00000
230 9.9506 0.00000
231 9.9863 0.00000
232 10.0225 0.00000
233 10.0268 0.00000
234 10.1227 0.00000
235 10.2098 0.00000
236 10.2533 0.00000
237 10.3157 0.00000
238 10.3486 0.00000
239 10.4273 0.00000
240 10.4633 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2768 2.00000
2 -18.1814 2.00000
3 -18.0296 2.00000
4 -17.7079 2.00000
5 -17.6774 2.00000
6 -17.5993 2.00000
7 -17.4273 2.00000
8 -17.3999 2.00000
9 -17.2968 2.00000
10 -17.2599 2.00000
11 -17.1996 2.00000
12 -17.0712 2.00000
13 -17.0232 2.00000
14 -16.9174 2.00000
15 -16.9094 2.00000
16 -16.8192 2.00000
17 -16.7617 2.00000
18 -16.7516 2.00000
19 -16.7016 2.00000
20 -16.6389 2.00000
21 -16.5855 2.00000
22 -16.5289 2.00000
23 -16.5065 2.00000
24 -16.4437 2.00000
25 -16.3913 2.00000
26 -16.3050 2.00000
27 -16.2651 2.00000
28 -16.2446 2.00000
29 -16.1970 2.00000
30 -16.1061 2.00000
31 -15.9051 2.00000
32 -13.9348 2.00000
33 -13.5209 2.00000
34 -13.3904 2.00000
35 -13.2604 2.00000
36 -13.0187 2.00000
37 -12.9397 2.00000
38 -12.6921 2.00000
39 -12.6150 2.00000
40 -10.0027 2.00000
41 -9.9425 2.00000
42 -9.6221 2.00000
43 -9.4821 2.00000
44 -9.2088 2.00000
45 -9.1208 2.00000
46 -8.5349 2.00000
47 -7.5209 2.00000
48 -7.3326 2.00000
49 -7.0998 2.00000
50 -6.8718 2.00000
51 -6.7306 2.00000
52 -6.6794 2.00000
53 -6.5813 2.00000
54 -6.4357 2.00000
55 -6.3225 2.00000
56 -6.2279 2.00000
57 -6.1822 2.00000
58 -5.9317 2.00000
59 -5.7898 2.00000
60 -5.6431 2.00000
61 -5.4139 2.00000
62 -5.3625 2.00000
63 -5.3376 2.00000
64 -5.0635 2.00000
65 -4.9226 2.00000
66 -4.8946 2.00000
67 -4.7467 2.00000
68 -4.6597 2.00000
69 -4.6161 2.00000
70 -4.5534 2.00000
71 -4.4796 2.00000
72 -4.3826 2.00000
73 -4.3329 2.00000
74 -4.2217 2.00000
75 -4.1211 2.00000
76 -4.0950 2.00000
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78 -3.9257 2.00000
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90 -3.2803 2.00000
91 -3.2009 2.00000
92 -3.1260 2.00000
93 -3.0551 2.00000
94 -3.0244 2.00000
95 -2.9220 2.00000
96 -2.8856 2.00000
97 -2.8118 2.00000
98 -2.7812 2.00000
99 -2.6751 2.00000
100 -2.5923 2.00000
101 -2.5407 2.00000
102 -2.4977 2.00000
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104 -2.4311 2.00000
105 -2.3928 2.00000
106 -2.3226 2.00000
107 -2.2685 2.00000
108 -2.1788 2.00000
109 -2.0823 2.00000
110 -2.0471 2.00000
111 -2.0151 2.00000
112 -1.8949 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.804 26.238 0.012 0.014 -0.002 0.022 0.026 -0.003
26.238 36.615 0.016 0.019 -0.002 0.030 0.036 -0.005
0.012 0.016 4.233 -0.002 -0.001 7.891 -0.004 -0.002
0.014 0.019 -0.002 4.226 0.003 -0.004 7.877 0.005
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0.022 0.030 7.891 -0.004 -0.002 14.720 -0.008 -0.003
0.026 0.036 -0.004 7.877 0.005 -0.008 14.696 0.009
-0.003 -0.005 -0.002 0.005 7.884 -0.003 0.009 14.709
total augmentation occupancy for first ion, spin component: 1
8.893 -4.389 0.371 3.018 0.204 -0.176 -1.087 -0.121
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0.371 -0.382 2.802 1.234 1.709 -0.826 -0.403 -0.611
3.018 -2.158 1.234 4.480 -0.061 -0.412 -1.253 -0.074
0.204 -0.138 1.709 -0.061 4.861 -0.610 -0.075 -1.484
-0.176 0.157 -0.826 -0.412 -0.610 0.256 0.136 0.218
-1.087 0.679 -0.403 -1.253 -0.075 0.136 0.386 0.049
-0.121 0.086 -0.611 -0.074 -1.484 0.218 0.049 0.473
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4180.08799 -4097.44256 -3691.03929 341.48817 -385.23687 218.28793
Hartree 2617.34745 2578.75245 2844.02331 -0.59855 -254.72749 53.78262
E(xc) -1641.74217 -1641.35043 -1641.68043 0.26576 -0.50937 0.58900
Local -3704.40253 -3697.36649 -4373.57657 -314.35649 630.12183 -246.14587
n-local -103.79039 -100.59593 -98.25999 14.22562 -2.23929 -1.16553
augment 90.37802 88.91469 86.13238 -2.90863 -0.61728 -1.03973
Kinetic 6448.93791 6395.33645 6398.28286 -48.03894 10.69383 -32.66919
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.0179724 3.6258551 1.2599324 -9.9230464 -2.5146388 -8.3607732
in kB 6.1381347 5.5391089 1.9247606 -15.1591370 -3.8415375 -12.7724998
external PRESSURE = 4.5340014 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
-----------------------------------------------------------------------------------------------
0.431E+02 0.158E+02 0.646E+02 -.424E+02 -.198E+02 -.677E+02 -.697E+00 0.393E+01 0.310E+01 -.359E-03 0.137E-02 -.484E-03
0.377E+02 0.522E+02 -.869E+02 -.416E+02 -.563E+02 0.914E+02 0.380E+01 0.419E+01 -.444E+01 0.710E-03 0.119E-02 -.270E-03
0.365E+02 -.750E+02 -.879E+01 -.423E+02 0.757E+02 0.972E+01 0.577E+01 -.644E+00 -.924E+00 -.830E-04 -.307E-03 0.322E-02
0.321E+02 0.398E+02 -.829E+02 -.346E+02 -.418E+02 0.921E+02 0.260E+01 0.203E+01 -.919E+01 -.554E-04 0.393E-03 0.495E-04
-.290E+02 0.110E+02 0.142E+02 0.288E+02 -.531E+01 -.167E+02 0.287E+00 -.564E+01 0.252E+01 -.385E-03 0.243E-03 0.618E-03
-.146E+02 -.151E+02 -.586E+02 0.203E+02 0.161E+02 0.650E+02 -.570E+01 -.102E+01 -.629E+01 -.689E-03 0.124E-02 -.917E-03
0.128E+02 0.960E+01 -.527E+01 -.162E+02 -.133E+02 0.646E+01 0.336E+01 0.370E+01 -.120E+01 0.116E-02 -.134E-02 -.404E-02
0.335E+01 -.224E+02 -.123E+02 -.961E+01 0.208E+02 0.165E+02 0.628E+01 0.164E+01 -.425E+01 -.147E-02 -.186E-03 -.102E-02
-.296E+01 0.578E+02 -.210E+02 0.956E+01 -.604E+02 0.221E+02 -.658E+01 0.262E+01 -.113E+01 -.151E-02 -.343E-03 0.104E-02
0.697E+01 -.270E+02 0.338E+02 -.541E+01 0.240E+02 -.329E+02 -.159E+01 0.293E+01 -.877E+00 0.949E-03 0.674E-03 -.122E-02
0.531E+02 0.349E+02 -.810E+01 -.550E+02 -.338E+02 0.546E+01 0.188E+01 -.105E+01 0.264E+01 -.868E-03 -.751E-03 -.756E-04
0.481E+02 -.423E+02 0.139E+01 -.499E+02 0.460E+02 0.229E+01 0.176E+01 -.362E+01 -.375E+01 0.860E-03 -.113E-02 0.433E-02
-.876E+01 0.427E+02 0.864E+01 0.662E+01 -.432E+02 -.112E+02 0.210E+01 0.511E+00 0.253E+01 -.893E-03 0.727E-03 0.121E-02
0.417E+01 -.544E+02 0.341E+02 -.530E+01 0.580E+02 -.322E+02 0.109E+01 -.374E+01 -.191E+01 -.584E-03 0.157E-02 -.637E-05
-.651E+02 -.427E+02 -.414E+02 0.628E+02 0.442E+02 0.425E+02 0.236E+01 -.148E+01 -.103E+01 -.163E-02 -.359E-03 -.695E-03
0.769E+01 0.502E+02 -.312E+02 -.107E+02 -.513E+02 0.344E+02 0.301E+01 0.106E+01 -.318E+01 0.142E-02 0.152E-02 0.758E-03
0.209E+02 -.103E+03 -.462E+02 -.216E+02 0.107E+03 0.463E+02 0.720E+00 -.360E+01 -.188E+00 0.856E-03 0.492E-04 0.315E-02
0.536E+01 -.369E+02 0.392E+02 -.217E+01 0.360E+02 -.370E+02 -.318E+01 0.921E+00 -.229E+01 -.217E-02 -.392E-03 0.702E-03
0.104E+03 -.967E+02 -.153E+02 -.105E+03 0.100E+03 0.157E+02 0.103E+01 -.331E+01 -.414E+00 0.352E-02 -.253E-02 0.451E-03
-.248E+02 0.678E+01 -.190E+02 0.292E+02 -.291E+01 0.172E+02 -.444E+01 -.387E+01 0.168E+01 0.105E-03 0.609E-03 -.292E-03
-.267E+02 -.113E+02 -.153E+02 0.231E+02 0.128E+02 0.190E+02 0.359E+01 -.147E+01 -.367E+01 0.856E-03 -.114E-02 -.277E-03
0.455E+02 0.118E+02 0.269E+02 -.444E+02 -.123E+02 -.270E+02 -.115E+01 0.493E+00 0.857E-01 -.114E-02 0.264E-03 0.715E-03
-.617E+02 -.128E+02 -.194E+02 0.593E+02 0.143E+02 0.185E+02 0.235E+01 -.152E+01 0.920E+00 -.626E-03 0.148E-02 0.541E-03
-.409E+02 0.664E+02 0.566E+02 0.446E+02 -.643E+02 -.609E+02 -.361E+01 -.204E+01 0.426E+01 -.111E-02 0.672E-03 -.193E-03
-.250E+02 -.726E+02 -.787E+02 0.256E+02 0.702E+02 0.818E+02 -.636E+00 0.247E+01 -.323E+01 0.115E-02 -.159E-02 0.568E-03
0.359E+02 0.619E+02 0.111E+02 -.362E+02 -.643E+02 -.508E+01 0.283E+00 0.241E+01 -.604E+01 -.146E-02 0.237E-02 0.210E-02
-.688E+02 -.633E+02 0.394E+02 0.874E+02 0.645E+02 -.501E+02 -.186E+02 -.122E+01 0.108E+02 -.729E-03 -.178E-02 0.613E-03
0.150E+02 0.624E+02 0.644E+02 -.576E+01 -.820E+02 -.764E+02 -.919E+01 0.196E+02 0.120E+02 0.337E-02 -.668E-02 -.431E-02
0.171E+01 0.862E+02 -.377E+02 0.141E+02 -.112E+03 0.418E+02 -.158E+02 0.262E+02 -.417E+01 0.124E-02 -.187E-02 0.134E-02
0.412E+01 -.561E+02 0.109E+03 0.172E+02 0.450E+02 -.133E+03 -.213E+02 0.111E+02 0.245E+02 -.625E-03 -.572E-03 0.177E-02
0.806E+02 -.748E+02 0.289E+02 -.107E+03 0.761E+02 -.396E+02 0.264E+02 -.136E+01 0.106E+02 -.182E-02 0.243E-03 -.385E-04
-.207E+02 0.824E+02 0.106E+02 0.309E+02 -.988E+02 0.169E+00 -.102E+02 0.164E+02 -.108E+02 -.267E-03 0.156E-02 -.530E-03
-.920E+01 0.734E+02 0.843E+01 0.151E+02 -.853E+02 -.293E+02 -.583E+01 0.119E+02 0.209E+02 -.249E-02 0.273E-02 0.393E-03
0.155E+03 0.114E+03 -.703E+02 -.181E+03 -.120E+03 0.842E+02 0.251E+02 0.581E+01 -.139E+02 -.252E-02 -.822E-03 0.280E-03
0.611E+02 -.623E+01 -.363E+02 -.855E+02 0.137E+02 0.410E+02 0.244E+02 -.740E+01 -.474E+01 -.236E-02 -.350E-03 0.308E-02
-.410E+02 -.939E+01 0.474E+02 0.355E+02 0.139E+02 -.581E+02 0.553E+01 -.442E+01 0.107E+02 0.239E-03 -.491E-02 -.118E-02
-.768E+02 -.115E+03 -.830E+02 0.882E+02 0.134E+03 0.101E+03 -.115E+02 -.183E+02 -.180E+02 -.148E-02 -.119E-02 0.117E-04
-.292E+02 -.124E+02 0.131E+03 0.326E+02 0.968E+01 -.155E+03 -.344E+01 0.267E+01 0.248E+02 -.115E-02 -.105E-02 -.528E-03
-.856E+02 0.692E+02 -.456E+02 0.996E+02 -.833E+02 0.496E+02 -.140E+02 0.142E+02 -.393E+01 0.757E-03 0.849E-03 -.640E-03
-.534E+02 0.297E+02 0.645E+02 0.663E+02 -.381E+02 -.892E+02 -.128E+02 0.841E+01 0.247E+02 -.468E-03 0.108E-02 0.978E-03
0.502E+02 -.470E+02 0.158E+03 -.564E+02 0.481E+02 -.185E+03 0.612E+01 -.108E+01 0.274E+02 0.281E-02 0.804E-03 -.263E-02
0.976E+02 -.222E+02 0.111E+01 -.118E+03 0.402E+02 -.142E+02 0.201E+02 -.180E+02 0.131E+02 -.110E-02 0.264E-02 -.313E-03
-.733E+02 -.151E+02 -.666E+00 0.794E+02 0.235E+02 -.900E+01 -.607E+01 -.841E+01 0.964E+01 -.528E-03 0.164E-02 -.154E-03
-.495E+02 0.301E+02 0.156E+03 0.627E+02 -.446E+02 -.179E+03 -.132E+02 0.146E+02 0.231E+02 -.196E-02 0.952E-04 0.282E-02
0.182E+02 -.118E+03 -.126E+03 -.257E+02 0.129E+03 0.146E+03 0.747E+01 -.114E+02 -.204E+02 -.240E-02 0.179E-02 0.221E-02
-.285E+02 0.478E+02 0.410E+02 0.271E+02 -.458E+02 -.430E+02 0.135E+01 -.207E+01 0.199E+01 0.581E-03 0.246E-02 0.452E-03
0.123E+03 0.681E+02 -.158E+02 -.144E+03 -.780E+02 0.192E+02 0.208E+02 0.983E+01 -.341E+01 -.403E-03 0.357E-03 -.827E-03
0.565E+02 0.113E+03 -.100E+03 -.590E+02 -.129E+03 0.119E+03 0.253E+01 0.151E+02 -.191E+02 0.938E-03 -.371E-03 -.265E-02
-.808E+02 0.582E+02 0.565E+02 0.938E+02 -.789E+02 -.576E+02 -.130E+02 0.207E+02 0.113E+01 -.283E-03 0.274E-02 0.150E-02
0.104E+03 0.344E+02 0.114E+03 -.111E+03 -.295E+02 -.138E+03 0.649E+01 -.495E+01 0.236E+02 0.330E-03 0.751E-03 0.810E-03
-.268E+02 -.535E+02 -.798E+02 0.295E+02 0.560E+02 0.103E+03 -.269E+01 -.256E+01 -.228E+02 -.267E-02 0.114E-02 -.120E-02
-.149E+03 -.257E+02 -.106E+01 0.170E+03 0.283E+02 -.158E+01 -.216E+02 -.256E+01 0.265E+01 -.769E-03 0.365E-02 -.390E-03
-.442E+02 0.468E+02 0.483E+01 0.601E+02 -.687E+02 -.486E+01 -.160E+02 0.218E+02 0.444E-01 0.312E-02 0.494E-03 0.349E-02
0.381E+02 0.649E+02 0.392E+02 -.528E+02 -.705E+02 -.332E+02 0.147E+02 0.554E+01 -.611E+01 0.607E-03 0.137E-02 -.149E-03
-.512E+02 -.852E+00 -.725E+02 0.713E+02 -.315E+01 0.888E+02 -.202E+02 0.406E+01 -.164E+02 0.266E-02 -.525E-02 -.565E-02
-.404E+02 0.473E+02 -.642E+02 0.438E+02 -.659E+02 0.665E+02 -.338E+01 0.187E+02 -.240E+01 -.544E-03 -.194E-02 0.640E-03
0.457E+02 -.630E+02 0.262E+02 -.414E+02 0.635E+02 -.219E+02 -.434E+01 -.542E+00 -.431E+01 -.351E-02 0.277E-02 0.275E-02
-.127E+02 0.429E+02 -.662E+01 0.920E+01 -.514E+02 0.732E+01 0.352E+01 0.851E+01 -.743E+00 0.761E-03 0.108E-02 0.106E-02
0.517E+02 0.593E+02 -.804E+00 -.559E+02 -.559E+02 0.634E+01 0.424E+01 -.347E+01 -.555E+01 -.729E-03 0.148E-03 -.243E-02
-.114E+03 -.984E+01 -.737E+02 0.114E+03 0.194E+02 0.912E+02 0.147E+00 -.947E+01 -.175E+02 -.694E-03 0.571E-03 0.210E-02
-.200E+02 -.716E+01 -.500E+02 0.178E+02 0.782E+01 0.443E+02 0.224E+01 -.661E+00 0.581E+01 -.842E-03 0.236E-03 -.400E-02
-.732E+02 -.657E+02 -.599E+02 0.731E+02 0.596E+02 0.681E+02 0.229E+00 0.616E+01 -.819E+01 -.248E-02 -.306E-02 0.861E-03
0.292E+02 -.525E+01 0.168E+02 -.262E+02 0.155E+01 -.164E+02 -.299E+01 0.369E+01 -.404E+00 0.480E-02 0.584E-03 -.180E-02
-.249E+02 -.477E+02 -.641E+02 0.438E+02 0.356E+02 0.727E+02 -.189E+02 0.121E+02 -.850E+01 -.160E-02 -.237E-02 -.201E-02
-.628E+01 0.269E+02 -.270E+01 0.307E+01 -.273E+02 0.554E+01 0.322E+01 0.478E+00 -.285E+01 -.107E-02 0.243E-03 0.341E-03
0.144E+02 -.261E+02 0.197E+02 -.198E+02 0.240E+02 -.221E+02 0.533E+01 0.209E+01 0.247E+01 0.121E-02 -.689E-03 -.152E-02
0.599E+02 -.571E+02 -.356E+02 -.601E+02 0.564E+02 0.353E+02 0.109E+00 0.668E+00 0.345E+00 0.260E-02 -.214E-02 0.556E-02
0.542E+01 0.216E+02 0.199E+01 -.288E+01 -.221E+02 -.305E+01 -.255E+01 0.527E+00 0.106E+01 -.870E-03 0.289E-03 -.720E-03
0.350E+02 -.455E+02 0.706E+02 -.323E+02 0.460E+02 -.749E+02 -.262E+01 -.483E+00 0.430E+01 -.129E-02 -.489E-03 -.299E-02
-.311E+02 -.352E+02 0.121E+01 0.321E+02 0.338E+02 -.353E+01 -.935E+00 0.145E+01 0.233E+01 -.810E-03 -.859E-03 0.557E-03
-.126E+02 0.520E+02 0.195E+02 0.109E+02 -.496E+02 -.194E+02 0.164E+01 -.233E+01 -.128E+00 0.101E-02 0.114E-02 0.151E-03
-.211E+02 -.343E+02 0.659E+00 0.231E+02 0.364E+02 -.854E+00 -.199E+01 -.213E+01 0.189E+00 0.299E-03 -.513E-03 -.130E-02
0.449E+02 -.289E+02 0.140E+02 -.514E+02 0.314E+02 -.152E+02 0.647E+01 -.256E+01 0.120E+01 0.169E-03 0.261E-03 0.161E-03
-.280E+02 -.379E+02 -.444E+00 0.307E+02 0.440E+02 0.305E-01 -.279E+01 -.612E+01 0.401E+00 0.195E-03 -.142E-05 0.400E-03
0.164E+02 0.587E+02 0.351E+02 -.160E+02 -.643E+02 -.393E+02 -.343E+00 0.563E+01 0.423E+01 -.158E-04 0.303E-03 -.282E-03
-.631E+02 0.221E+02 0.213E+02 0.690E+02 -.236E+02 -.244E+02 -.594E+01 0.160E+01 0.316E+01 0.610E-04 0.116E-03 0.191E-04
0.427E+01 0.820E+01 -.544E+02 -.606E+01 -.921E+01 0.612E+02 0.179E+01 0.972E+00 -.679E+01 -.536E-03 -.203E-03 0.127E-04
-.146E+02 -.605E+02 0.321E+02 0.147E+02 0.656E+02 -.367E+02 -.160E+00 -.512E+01 0.455E+01 -.279E-03 -.198E-03 0.882E-04
0.383E+02 -.327E+02 0.575E+01 -.426E+02 0.382E+02 -.473E+01 0.431E+01 -.549E+01 -.992E+00 0.237E-03 0.143E-04 -.138E-03
-.930E+01 0.203E+02 0.403E+02 0.101E+02 -.220E+02 -.452E+02 -.870E+00 0.168E+01 0.496E+01 -.240E-03 -.771E-04 -.242E-03
0.289E+01 -.385E+02 -.219E+02 -.174E+01 0.417E+02 0.258E+02 -.114E+01 -.317E+01 -.395E+01 0.168E-03 -.427E-03 -.515E-03
0.252E+02 -.178E+02 0.136E+02 -.286E+02 0.212E+02 -.164E+02 0.341E+01 -.342E+01 0.284E+01 0.227E-03 0.140E-03 0.994E-04
0.309E+02 -.101E+02 0.208E+02 -.352E+02 0.127E+02 -.229E+02 0.426E+01 -.264E+01 0.213E+01 -.179E-03 -.403E-03 -.646E-04
0.109E+02 -.325E+02 0.889E+01 -.989E+01 0.381E+02 -.873E+01 -.991E+00 -.563E+01 -.124E+00 -.207E-04 0.533E-03 -.188E-03
-.143E+02 -.784E+01 -.370E+02 0.162E+02 0.850E+01 0.420E+02 -.194E+01 -.683E+00 -.501E+01 -.296E-03 -.260E-03 -.370E-03
-.363E+02 0.175E+02 -.148E+02 0.409E+02 -.192E+02 0.170E+02 -.458E+01 0.170E+01 -.229E+01 0.891E-03 -.143E-03 0.196E-03
-.287E+02 -.197E+02 -.104E+02 0.330E+02 0.228E+02 0.118E+02 -.432E+01 -.313E+01 -.130E+01 0.492E-04 -.247E-04 0.209E-03
-.372E+02 0.184E+02 0.114E+02 0.419E+02 -.203E+02 -.122E+02 -.465E+01 0.188E+01 0.829E+00 0.200E-03 0.372E-03 -.343E-04
0.174E+02 -.105E+02 -.419E+02 -.186E+02 0.105E+02 0.470E+02 0.122E+01 0.569E-02 -.511E+01 0.617E-03 -.185E-03 0.960E-05
0.112E+02 0.329E+02 -.182E+02 -.130E+02 -.373E+02 0.211E+02 0.178E+01 0.441E+01 -.284E+01 -.106E-03 -.366E-03 0.944E-04
0.444E+02 -.669E+01 0.323E+02 -.486E+02 0.607E+01 -.353E+02 0.424E+01 0.640E+00 0.304E+01 -.298E-03 -.161E-03 -.295E-03
-.137E+01 -.469E+02 0.150E+02 -.744E+00 0.518E+02 -.166E+02 0.210E+01 -.490E+01 0.158E+01 -.148E-03 -.456E-03 -.437E-04
0.145E+02 0.392E+02 0.240E+02 -.163E+02 -.433E+02 -.271E+02 0.179E+01 0.404E+01 0.309E+01 0.333E-04 -.179E-03 -.806E-04
0.218E+02 -.590E+02 -.454E+02 -.234E+02 0.644E+02 0.493E+02 0.166E+01 -.546E+01 -.394E+01 -.281E-03 0.738E-03 0.390E-03
-----------------------------------------------------------------------------------------------
0.513E+02 -.130E+03 -.271E+02 -.817E-13 -.867E-12 -.284E-12 -.513E+02 0.130E+03 0.271E+02 -.141E-01 0.251E-03 0.518E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.05597 6.62315 8.48598 -0.038751 -0.034827 0.006766
7.97333 5.59059 8.30733 -0.041201 0.015174 0.065796
3.66488 4.54342 -0.03700 0.028003 0.002793 0.009494
2.06454 8.18474 2.52049 0.080304 0.034162 0.011640
6.89399 8.36355 0.32862 0.056052 0.069163 0.000867
6.22339 5.50401 6.81741 0.018779 -0.013353 0.073789
2.19784 1.27908 5.14968 -0.012664 -0.027347 -0.006059
5.37825 4.63331 2.54068 0.020282 0.042455 -0.052865
5.42626 1.03327 9.45801 0.025402 -0.005489 -0.012489
0.16094 4.84056 5.46748 -0.020158 0.003236 0.004737
4.43545 0.08920 6.90469 -0.039329 0.009779 0.004267
2.22189 2.52581 9.91436 -0.011212 0.052295 -0.069092
9.94055 1.23664 9.00822 -0.043012 0.045091 -0.014138
8.66011 8.81300 4.22657 -0.039833 -0.099530 -0.028233
5.91390 1.68626 2.17046 -0.007916 0.013806 0.017053
9.94206 6.98003 0.58627 -0.007026 -0.042187 0.026310
8.76006 3.56337 7.50178 0.018184 -0.093177 -0.035178
6.13901 2.57265 7.08613 0.003448 -0.008861 -0.019041
1.35057 2.08330 2.40277 -0.009132 -0.003357 -0.013570
5.83522 8.15049 5.41219 -0.005446 -0.005389 -0.035314
0.24814 9.59573 6.56194 0.049059 0.034271 0.026058
4.98204 8.98799 2.64674 -0.006393 0.038128 -0.043997
0.23075 6.98246 7.68437 -0.037361 0.046748 0.005471
8.38419 5.83273 3.13703 0.050385 -0.034006 0.010325
9.19007 1.24597 1.87387 -0.024903 0.017730 -0.060774
5.94959 7.39445 9.56333 -0.006221 -0.032171 -0.018389
5.01558 4.61245 0.90714 -0.012566 -0.007819 0.058167
2.03624 1.06359 3.53335 0.037451 -0.043917 0.021771
2.25742 1.57449 1.09016 0.004697 -0.059818 0.010010
3.63864 3.09383 9.23043 -0.023750 0.012154 0.020812
5.48718 4.02148 6.68006 -0.014784 0.004692 0.004935
6.16550 8.26197 1.79933 -0.012041 -0.003109 -0.001743
6.16657 6.55698 5.54091 0.021758 -0.008282 0.031387
4.20847 0.39557 8.50395 -0.020798 0.002960 -0.004508
5.03945 1.53365 0.78892 0.009153 0.026187 -0.020044
8.38273 7.42821 3.42728 0.003749 0.120259 0.068911
6.10894 2.32369 8.69154 -0.029568 0.002311 -0.017005
5.42867 1.29577 6.36497 -0.020215 -0.013953 0.000803
0.45577 6.50105 9.26549 -0.032343 -0.008858 0.042288
1.35838 1.66773 8.82320 0.039414 0.029814 0.034357
1.38319 4.40045 4.49020 -0.061347 -0.022400 -0.005468
8.75694 6.97255 7.54784 0.022726 0.034457 0.005372
1.06848 7.83376 1.23831 0.023337 0.032668 -0.024770
7.70079 2.59079 6.63657 0.023865 0.048551 -0.014623
9.15588 2.67346 8.83980 0.013964 -0.027584 0.029230
6.87195 5.29567 2.79316 -0.004942 -0.019674 0.012295
4.81440 8.29584 4.13194 -0.004930 0.006038 -0.015464
5.03571 8.68446 6.79312 0.004983 -0.004550 0.041000
9.87140 8.62125 5.32875 0.004915 0.010320 -0.025045
3.53281 8.78979 1.89670 -0.038223 -0.005987 0.043052
5.54526 0.32563 2.99332 0.019856 -0.049198 0.011812
0.78135 5.95216 6.51390 -0.005495 -0.046452 0.007883
10.02126 3.55181 6.42998 -0.006512 0.017424 0.020960
9.02541 5.16918 4.53103 0.019855 0.018606 -0.044875
2.88674 2.76802 5.38070 -0.022259 0.054637 -0.049102
9.64285 0.66468 0.36964 0.004476 0.021304 -0.021704
3.65253 6.00689 9.21013 -0.002719 -0.042446 0.029599
8.60530 8.06698 0.39893 -0.001467 0.007122 -0.042462
3.18567 0.03316 5.76878 0.049267 -0.075757 -0.019077
1.18140 8.42815 7.45802 0.003783 0.044917 0.003223
5.34505 3.00563 3.07397 -0.014421 0.008390 0.065686
7.60363 1.94197 1.74681 0.079661 0.019292 -0.022096
0.74477 0.96453 5.94197 -0.018223 -0.005527 -0.015973
3.72717 5.02420 4.73887 0.023478 0.059433 0.038398
6.75471 9.95028 9.58202 0.014516 0.004168 -0.006354
9.35489 0.00424 3.19846 -0.042693 -0.008446 -0.015184
1.91436 4.21601 0.47934 -0.026577 -0.005170 0.014164
9.23490 10.14486 7.85278 -0.012221 0.043364 0.003335
3.94176 5.49603 3.35885 0.016449 0.000920 -0.021858
7.21973 9.29730 5.24433 0.029220 0.045337 0.010684
9.51147 5.52537 1.68869 -0.005135 0.033584 -0.005739
2.66337 4.02629 4.87964 -0.011027 -0.061520 -0.007615
2.71619 6.37142 9.01491 0.003576 -0.045022 -0.028238
9.02763 9.01108 0.33047 -0.045075 -0.016823 -0.012823
3.23647 9.37305 5.15774 0.025198 0.004834 0.022019
2.05037 8.17073 6.97899 -0.013902 0.026780 0.040959
5.09374 2.86362 4.05486 0.001865 -0.031836 -0.062274
7.62034 2.71403 1.06236 -0.005824 -0.041411 0.016393
0.10420 1.74807 6.09183 0.015139 0.007175 0.020523
6.92716 9.60210 8.55256 -0.025851 0.014534 0.003127
9.57988 0.69238 4.04312 0.012667 0.000148 -0.001816
1.25766 4.89118 10.08755 0.016689 -0.034338 -0.003429
8.37047 0.50700 7.42584 -0.000625 -0.012785 -0.005339
4.12543 6.57084 3.37111 -0.008602 -0.028963 0.040256
7.60617 9.43298 6.26016 0.009449 -0.016028 -0.008339
0.28907 5.18875 2.15238 -0.012904 -0.010684 -0.031448
7.61772 0.41169 9.83670 -0.025101 -0.018169 0.009978
0.20639 9.75104 2.99861 0.000682 -0.010966 -0.007999
1.65650 4.19348 1.54873 0.016697 0.005069 -0.035368
8.88952 9.27772 8.42248 -0.016558 0.024956 -0.022473
3.05209 5.35004 2.71052 0.020366 0.014559 0.021078
6.80060 0.09805 4.92893 -0.013670 0.003502 -0.020444
9.14528 4.69514 1.06663 -0.000172 0.001936 0.009969
3.45960 5.83394 5.31101 0.020297 -0.050043 -0.027169
-----------------------------------------------------------------------------------
total drift: 0.007707 -0.062307 0.050217
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.9129447387 eV
energy without entropy= -629.8574584297 energy(sigma->0) = -629.89444930
d Force = 0.3898702E-03[ 0.837E-04, 0.696E-03] d Energy = 0.4264673E-03-0.366E-04
d Force =-0.6034334E-01[-0.573E-01,-0.634E-01] d Ewald =-0.6034296E-01-0.383E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.2071584E-02 (-0.4596544E+00)
number of electron 378.9999674 magnetization
augmentation part 18.6630654 magnetization
free energy = -0.629910872931E+03 energy without entropy= -0.629855462266E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 2) ---------------------------------------
eigenvalue-minimisations : 4368
total energy-change (2. order) :-0.8432260E-02 (-0.9637485E-02)
number of electron 378.9999674 magnetization
augmentation part 18.6647431 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8482
0.8482
free energy = -0.629919305190E+03 energy without entropy= -0.629863903540E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 3) ---------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) : 0.5802981E-03 (-0.1738198E-03)
number of electron 378.9999674 magnetization
augmentation part 18.6636769 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5142
0.9958 2.0326
free energy = -0.629918724892E+03 energy without entropy= -0.629863338071E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 4) ---------------------------------------
eigenvalue-minimisations : 4432
total energy-change (2. order) : 0.1865168E-03 (-0.2138102E-03)
number of electron 378.9999674 magnetization
augmentation part 18.6624295 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2727
2.1613 0.9232 0.7337
free energy = -0.629918538376E+03 energy without entropy= -0.629863171913E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 5) ---------------------------------------
eigenvalue-minimisations : 4360
total energy-change (2. order) : 0.4594567E-05 (-0.4425962E-04)
number of electron 378.9999674 magnetization
augmentation part 18.6629675 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2467
2.3296 0.8787 0.8892 0.8892
free energy = -0.629918533781E+03 energy without entropy= -0.629863162280E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 6) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.1152607E-04 (-0.1821161E-04)
number of electron 378.9999674 magnetization
augmentation part 18.6630760 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2546
2.3267 1.0128 1.0128 0.9604 0.9604
free energy = -0.629918522255E+03 energy without entropy= -0.629863145829E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 7) ---------------------------------------
eigenvalue-minimisations : 2560
total energy-change (2. order) : 0.1373279E-05 (-0.1680306E-05)
number of electron 378.9999674 magnetization
augmentation part 18.6630760 magnetization
free energy = -0.629918520882E+03 energy without entropy= -0.629863142778E+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 -86.7450 2 -84.7456 3 -86.4718 4 -86.0999 5 -86.5073
6 -86.2779 7 -86.3498 8 -86.2555 9 -86.4745 10 -86.9895
11 -87.0580 12 -86.2950 13 -86.4715 14 -85.8644 15 -86.5851
16 -86.5528 17 -86.1685 18 -86.7651 19 -85.8210 20 -86.7721
21 -85.8500 22 -87.0913 23 -86.6554 24 -86.6358 25 -86.1700
26 -73.0782 27 -72.7572 28 -72.6121 29 -72.3003 30 -72.3085
31 -72.8984 32 -72.7932 33 -73.0566 34 -72.8972 35 -72.5901
36 -72.5492 37 -72.5363 38 -73.0042 39 -72.6950 40 -72.6623
41 -72.9463 42 -72.1597 43 -72.6686 44 -72.5345 45 -72.5109
46 -72.6919 47 -73.1080 48 -73.3280 49 -72.1530 50 -72.7518
51 -72.9029 52 -72.7769 53 -72.7347 54 -72.8295 55 -73.0583
56 -72.8894 57 -65.3503 58 -64.9136 59 -65.0843 60 -64.7622
61 -64.7495 62 -65.2148 63 -64.5962 64 -64.8134 65 -49.9547
66 -50.1510 67 -49.9468 68 -49.9426 69 -50.8713 70 -49.9741
71 -50.1585 72 -30.4523 73 -36.1946 74 -35.6803 75 -36.0953
76 -35.8190 77 -35.6942 78 -36.0415 79 -35.4964 80 -34.4633
81 -34.3737 82 -34.1525 83 -34.3445 84 -34.1590 85 -34.4347
86 -34.2741 87 -34.3487 88 -34.4067 89 -34.2846 90 -34.2374
91 -33.9883 92 -34.2372 93 -34.1526 94 -35.5210
E-fermi : 4.5453 XC(G=0): -9.0597 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2954 2.00000
2 -18.1606 2.00000
3 -18.0300 2.00000
4 -17.7323 2.00000
5 -17.6462 2.00000
6 -17.5938 2.00000
7 -17.4645 2.00000
8 -17.3903 2.00000
9 -17.3203 2.00000
10 -17.2579 2.00000
11 -17.1792 2.00000
12 -17.0668 2.00000
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14 -16.9555 2.00000
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22 -16.5701 2.00000
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24 -16.4181 2.00000
25 -16.3742 2.00000
26 -16.3233 2.00000
27 -16.2660 2.00000
28 -16.2465 2.00000
29 -16.2165 2.00000
30 -16.1030 2.00000
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35 -13.2657 2.00000
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50 -6.8454 2.00000
51 -6.7360 2.00000
52 -6.6566 2.00000
53 -6.6318 2.00000
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55 -6.3657 2.00000
56 -6.2799 2.00000
57 -6.0573 2.00000
58 -5.8215 2.00000
59 -5.7549 2.00000
60 -5.6126 2.00000
61 -5.5090 2.00000
62 -5.4404 2.00000
63 -5.2128 2.00000
64 -4.9964 2.00000
65 -4.9301 2.00000
66 -4.8831 2.00000
67 -4.7928 2.00000
68 -4.7472 2.00000
69 -4.6368 2.00000
70 -4.5093 2.00000
71 -4.4905 2.00000
72 -4.4431 2.00000
73 -4.3374 2.00000
74 -4.2719 2.00000
75 -4.1644 2.00000
76 -4.1266 2.00000
77 -4.0193 2.00000
78 -3.9016 2.00000
79 -3.8590 2.00000
80 -3.8057 2.00000
81 -3.7671 2.00000
82 -3.6834 2.00000
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84 -3.5830 2.00000
85 -3.5413 2.00000
86 -3.5070 2.00000
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91 -3.1920 2.00000
92 -3.1054 2.00000
93 -3.0862 2.00000
94 -2.9591 2.00000
95 -2.9183 2.00000
96 -2.8749 2.00000
97 -2.7695 2.00000
98 -2.7491 2.00000
99 -2.6786 2.00000
100 -2.6525 2.00000
101 -2.5948 2.00000
102 -2.5303 2.00000
103 -2.4756 2.00000
104 -2.4473 2.00000
105 -2.3846 2.00000
106 -2.2965 2.00000
107 -2.2282 2.00000
108 -2.1809 2.00000
109 -2.1335 2.00000
110 -2.0770 2.00000
111 -2.0413 2.00000
112 -1.9090 2.00000
113 -1.8963 2.00000
114 -1.8233 2.00000
115 -1.7797 2.00000
116 -1.7022 2.00000
117 -1.6730 2.00000
118 -1.6224 2.00000
119 -1.5808 2.00000
120 -1.5090 2.00000
121 -1.4661 2.00000
122 -1.4329 2.00000
123 -1.3776 2.00000
124 -1.3123 2.00000
125 -1.2808 2.00000
126 -1.2545 2.00000
127 -1.2363 2.00000
128 -1.1792 2.00000
129 -1.1007 2.00000
130 -1.0435 2.00000
131 -1.0113 2.00000
132 -1.0103 2.00000
133 -0.9881 2.00000
134 -0.9118 2.00000
135 -0.8446 2.00000
136 -0.7985 2.00000
137 -0.7535 2.00000
138 -0.7448 2.00000
139 -0.6872 2.00000
140 -0.6490 2.00000
141 -0.6330 2.00000
142 -0.5603 2.00000
143 -0.5103 2.00000
144 -0.4954 2.00000
145 -0.4665 2.00000
146 -0.4434 2.00000
147 -0.4067 2.00000
148 -0.3505 2.00000
149 -0.3348 2.00000
150 -0.3067 2.00000
151 -0.2879 2.00000
152 -0.2576 2.00000
153 -0.2413 2.00000
154 -0.1745 2.00000
155 -0.1118 2.00000
156 0.0016 2.00000
157 0.0041 2.00000
158 0.0312 2.00000
159 0.0884 2.00000
160 0.1545 2.00000
161 0.1834 2.00000
162 0.2266 2.00000
163 0.2470 2.00000
164 0.2964 2.00000
165 0.3420 2.00000
166 0.3824 2.00000
167 0.4556 2.00000
168 0.4910 2.00000
169 0.5415 2.00000
170 0.5550 2.00000
171 0.6119 2.00000
172 0.6543 2.00000
173 0.7772 2.00000
174 0.8354 2.00000
175 0.8722 2.00000
176 0.9123 2.00000
177 1.0503 2.00000
178 1.1481 2.00000
179 1.2371 2.00000
180 1.2952 2.00000
181 1.4880 2.00000
182 1.5522 2.00000
183 1.6870 2.00000
184 1.8740 2.00000
185 1.8944 2.00000
186 2.3343 2.00000
187 2.7106 2.00000
188 2.8815 2.00000
189 3.6214 2.00000
190 4.5502 0.95821
191 5.1058 -0.00054
192 5.9452 -0.00000
193 6.1835 -0.00000
194 6.6354 -0.00000
195 7.0361 -0.00000
196 7.0584 -0.00000
197 7.1278 -0.00000
198 7.4251 -0.00000
199 7.5037 -0.00000
200 7.5961 -0.00000
201 7.9339 -0.00000
202 7.9971 -0.00000
203 8.0842 -0.00000
204 8.1981 -0.00000
205 8.2490 -0.00000
206 8.2723 -0.00000
207 8.3724 -0.00000
208 8.4737 -0.00000
209 8.5381 -0.00000
210 8.5786 -0.00000
211 8.7196 -0.00000
212 8.7880 -0.00000
213 8.8467 -0.00000
214 8.8943 -0.00000
215 8.9515 -0.00000
216 8.9768 -0.00000
217 9.0585 -0.00000
218 9.0773 -0.00000
219 9.1430 -0.00000
220 9.2607 -0.00000
221 9.3118 -0.00000
222 9.3959 -0.00000
223 9.4437 -0.00000
224 9.5576 -0.00000
225 9.5625 -0.00000
226 9.6157 -0.00000
227 9.6668 -0.00000
228 9.7216 -0.00000
229 9.8608 -0.00000
230 9.9506 0.00000
231 9.9853 0.00000
232 10.0212 0.00000
233 10.0298 0.00000
234 10.1240 0.00000
235 10.2091 0.00000
236 10.2519 0.00000
237 10.3122 0.00000
238 10.3434 0.00000
239 10.4250 0.00000
240 10.4651 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2783 2.00000
2 -18.1783 2.00000
3 -18.0343 2.00000
4 -17.7110 2.00000
5 -17.6808 2.00000
6 -17.6043 2.00000
7 -17.4275 2.00000
8 -17.3905 2.00000
9 -17.3026 2.00000
10 -17.2580 2.00000
11 -17.2049 2.00000
12 -17.0774 2.00000
13 -17.0240 2.00000
14 -16.9231 2.00000
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16 -16.8178 2.00000
17 -16.7647 2.00000
18 -16.7556 2.00000
19 -16.6993 2.00000
20 -16.6390 2.00000
21 -16.5883 2.00000
22 -16.5306 2.00000
23 -16.5112 2.00000
24 -16.4488 2.00000
25 -16.3982 2.00000
26 -16.3115 2.00000
27 -16.2634 2.00000
28 -16.2428 2.00000
29 -16.2040 2.00000
30 -16.1067 2.00000
31 -15.8998 2.00000
32 -13.9149 2.00000
33 -13.5276 2.00000
34 -13.3904 2.00000
35 -13.2652 2.00000
36 -13.0244 2.00000
37 -12.9439 2.00000
38 -12.6964 2.00000
39 -12.6167 2.00000
40 -9.9986 2.00000
41 -9.9413 2.00000
42 -9.6243 2.00000
43 -9.4839 2.00000
44 -9.2075 2.00000
45 -9.1239 2.00000
46 -8.5338 2.00000
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50 -6.8692 2.00000
51 -6.7331 2.00000
52 -6.6803 2.00000
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55 -6.3166 2.00000
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60 -5.6438 2.00000
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70 -4.5521 2.00000
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73 -4.3341 2.00000
74 -4.2186 2.00000
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78 -3.9268 2.00000
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105 -2.3945 2.00000
106 -2.3200 2.00000
107 -2.2671 2.00000
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220 9.2301 -0.00000
221 9.3391 -0.00000
222 9.4225 -0.00000
223 9.4807 -0.00000
224 9.5103 -0.00000
225 9.5905 -0.00000
226 9.6382 -0.00000
227 9.6835 -0.00000
228 9.7163 -0.00000
229 9.8587 -0.00000
230 9.8804 0.00000
231 9.9522 0.00000
232 10.0542 0.00000
233 10.0975 0.00000
234 10.1276 0.00000
235 10.1968 0.00000
236 10.2167 0.00000
237 10.3113 0.00000
238 10.3970 0.00000
239 10.4204 0.00000
240 10.4707 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
18.804 26.237 0.012 0.013 -0.002 0.022 0.026 -0.004
26.237 36.613 0.016 0.019 -0.003 0.030 0.036 -0.005
0.012 0.016 4.233 -0.002 -0.001 7.890 -0.004 -0.002
0.013 0.019 -0.002 4.225 0.003 -0.004 7.877 0.005
-0.002 -0.003 -0.001 0.003 4.229 -0.002 0.005 7.884
0.022 0.030 7.890 -0.004 -0.002 14.720 -0.008 -0.003
0.026 0.036 -0.004 7.877 0.005 -0.008 14.695 0.009
-0.004 -0.005 -0.002 0.005 7.884 -0.003 0.009 14.708
total augmentation occupancy for first ion, spin component: 1
8.874 -4.378 0.365 3.017 0.211 -0.173 -1.087 -0.123
-4.378 2.505 -0.378 -2.158 -0.143 0.156 0.679 0.087
0.365 -0.378 2.793 1.225 1.704 -0.823 -0.399 -0.609
3.017 -2.158 1.225 4.474 -0.063 -0.409 -1.251 -0.073
0.211 -0.143 1.704 -0.063 4.853 -0.608 -0.074 -1.482
-0.173 0.156 -0.823 -0.409 -0.608 0.254 0.135 0.217
-1.087 0.679 -0.399 -1.251 -0.074 0.135 0.385 0.049
-0.123 0.087 -0.609 -0.073 -1.482 0.217 0.049 0.472
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4180.00762 -4097.34299 -3690.59374 342.24503 -385.97143 219.60965
Hartree 2617.15575 2578.10492 2845.10176 -0.47980 -255.05209 53.90455
E(xc) -1641.76283 -1641.36675 -1641.70392 0.27208 -0.50979 0.58664
Local -3704.27275 -3696.60679 -4375.21077 -314.97168 631.18336 -247.35203
n-local -103.79155 -100.65653 -98.28961 14.23070 -2.24489 -1.03131
augment 90.37267 88.91334 86.13482 -2.91678 -0.60920 -1.05516
Kinetic 6448.93747 6395.37034 6398.53775 -48.45528 10.75261 -33.02364
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.0088131 3.7932160 1.3539490 -10.0757243 -2.4514422 -8.3613046
in kB 6.1241423 5.7947810 2.0683869 -15.3923784 -3.7449940 -12.7733114
external PRESSURE = 4.6624367 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
-----------------------------------------------------------------------------------------------
0.436E+02 0.157E+02 0.649E+02 -.429E+02 -.196E+02 -.680E+02 -.707E+00 0.397E+01 0.311E+01 0.716E-04 0.110E-03 -.109E-03
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-----------------------------------------------------------------------------------------------
0.506E+02 -.130E+03 -.272E+02 0.455E-12 0.213E-12 0.213E-13 -.506E+02 0.130E+03 0.272E+02 -.165E-01 0.136E-01 0.409E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.05047 6.62461 8.48726 -0.014480 -0.021432 0.021854
7.97242 5.59312 8.31119 -0.020340 0.000672 0.050349
3.66585 4.54300 -0.03448 0.000094 0.012443 0.009774
2.06661 8.18132 2.51923 0.024329 0.018533 -0.003722
6.89472 8.36561 0.32713 0.001844 0.008486 -0.012839
6.22300 5.50447 6.82113 0.010249 -0.004016 0.070679
2.20057 1.27643 5.14646 -0.004145 -0.038554 -0.019413
5.38115 4.63482 2.53775 -0.001736 0.022111 0.000324
5.42453 1.03305 9.45671 0.004623 -0.015532 -0.001712
0.16080 4.84122 5.46828 -0.023999 -0.013324 0.042386
4.43521 0.08744 6.90425 -0.008306 0.008425 0.004604
2.22139 2.52691 9.91417 -0.010857 0.002824 0.004264
9.93754 1.23952 9.00782 0.007906 0.017964 -0.013799
8.65858 8.81259 4.22717 0.035363 -0.008154 0.017429
5.91246 1.68570 2.17017 0.031299 0.042094 0.015172
9.94207 6.98224 0.58580 -0.011513 -0.051114 0.016587
8.75953 3.56252 7.50387 0.003042 0.000555 -0.018329
6.13764 2.57287 7.08652 0.031133 0.012064 -0.050997
1.35252 2.07449 2.40121 -0.029504 0.019750 -0.008920
5.83690 8.14917 5.41008 -0.043323 0.030535 0.015182
0.25108 9.59876 6.56254 -0.030544 0.051526 0.020260
4.98148 8.98784 2.64559 0.003919 0.017610 -0.054127
0.22864 6.98493 7.68593 -0.002091 0.021984 -0.007625
8.38627 5.83295 3.13728 0.043398 -0.019588 0.007487
9.18782 1.24425 1.87156 0.037897 -0.005827 -0.033285
5.94748 7.39363 9.56443 0.006114 -0.009125 -0.012859
5.01906 4.61132 0.90528 -0.007628 -0.003030 0.036560
2.03950 1.05435 3.53034 0.044346 -0.052771 0.049667
2.25697 1.56848 1.08718 0.019508 -0.043041 -0.033660
3.63614 3.09591 9.22956 0.004702 0.013915 0.004156
5.48676 4.02262 6.68139 -0.017750 -0.012120 0.006332
6.16594 8.26339 1.79758 -0.022359 0.003500 0.019225
6.16470 6.55657 5.54430 0.035173 -0.022151 0.010793
4.20522 0.39573 8.50276 0.002729 0.007323 0.011540
5.03914 1.53410 0.78823 0.001560 0.020666 -0.035781
8.38479 7.42931 3.42992 -0.016960 0.003579 0.020442
6.10706 2.32364 8.69113 -0.030772 0.001950 -0.001520
5.42809 1.29572 6.36542 -0.023796 -0.020625 -0.001434
0.45524 6.49867 9.26641 -0.032820 -0.001682 0.009179
1.35647 1.67329 8.82296 -0.028677 0.001240 0.001802
1.38160 4.40036 4.49058 -0.018641 -0.051849 0.011621
8.75591 6.97627 7.54941 -0.008013 0.018670 0.014040
1.06786 7.83724 1.23503 0.046992 0.042588 0.007222
7.70069 2.59406 6.63745 -0.022835 0.012720 -0.026839
9.15198 2.67479 8.84325 0.007190 -0.010488 0.034017
6.87372 5.29619 2.79362 0.009271 -0.005030 0.007986
4.81519 8.29518 4.13057 0.002547 -0.003874 -0.012570
5.03729 8.68357 6.79266 0.007325 0.002572 0.031804
9.87078 8.62443 5.33019 0.017599 0.013685 -0.021597
3.53179 8.78923 1.89661 -0.002980 0.005776 0.029342
5.54379 0.32502 2.99259 0.021251 -0.024312 0.018130
0.77896 5.95536 6.51310 -0.006341 -0.030107 0.024449
10.02344 3.55367 6.43587 0.002384 0.027035 -0.008580
9.02540 5.16690 4.53091 0.008898 0.027696 -0.050988
2.89009 2.76606 5.37327 -0.028863 -0.003433 -0.024366
9.63985 0.66382 0.36677 0.011504 0.015771 -0.001264
3.64853 6.00884 9.21639 -0.009457 -0.031979 0.019040
8.60482 8.06857 0.39711 0.002100 -0.012374 -0.037223
3.18705 0.02945 5.76773 0.015038 -0.011128 -0.010245
1.17934 8.43118 7.46241 -0.020323 0.050019 0.018734
5.34688 3.00732 3.07334 0.012332 -0.011840 -0.023928
7.60438 1.94001 1.74573 -0.004827 0.015038 0.008501
0.74791 0.96691 5.94037 -0.029380 -0.000290 0.001574
3.72679 5.02424 4.73732 0.041855 -0.054596 -0.069656
6.75372 9.95132 9.58132 -0.004053 0.004589 -0.011263
9.35422 0.00271 3.19676 -0.024906 -0.009393 -0.006361
1.91707 4.21186 0.48879 -0.020376 0.035850 -0.022651
9.23246 10.14949 7.85094 0.022959 0.024921 -0.022213
3.94190 5.49492 3.35455 0.014159 0.002125 0.047651
7.22039 9.29748 5.24555 -0.007285 0.048327 -0.026029
9.51190 5.52734 1.68709 0.004023 0.020497 0.014438
2.66298 4.02401 4.87861 -0.002869 0.048750 -0.062207
2.71038 6.36249 9.00703 0.024453 -0.059487 -0.017844
9.02611 9.01244 0.32826 -0.028075 0.003737 -0.015811
3.23978 9.37239 5.15492 0.033294 -0.041618 -0.004435
2.05268 8.17818 6.99112 0.016174 0.008894 0.027829
5.09205 2.86334 4.05116 -0.016882 -0.028882 0.010361
7.62159 2.71324 1.06407 -0.009724 -0.013769 -0.009653
0.11446 1.75462 6.10123 0.022622 -0.003900 0.007950
6.92777 9.60394 8.55240 -0.025355 0.009279 -0.012697
9.58588 0.69106 4.04037 0.001334 -0.014381 -0.014908
1.25662 4.88794 10.10222 0.024336 -0.030479 0.001876
8.36793 0.51088 7.42401 0.001436 -0.007602 -0.017878
4.12109 6.57090 3.36749 -0.012978 -0.041759 0.032188
7.60558 9.43171 6.26092 0.022713 -0.013165 0.017768
0.29049 5.19181 2.15018 -0.015854 -0.009373 -0.033443
7.61499 0.41380 9.83698 -0.010637 -0.009086 0.012793
0.20392 9.74529 2.99317 -0.017064 -0.004701 -0.006647
1.66537 4.18513 1.55899 0.002405 0.005007 -0.013589
8.88607 9.28142 8.41906 -0.003665 0.031219 -0.022438
3.05335 5.34393 2.70647 0.016677 0.020285 0.021245
6.80180 0.09867 4.92965 -0.013577 -0.007793 -0.015352
9.14787 4.69614 1.06427 -0.003072 0.015977 0.021052
3.46392 5.83228 5.30876 -0.012465 0.037996 0.025040
-----------------------------------------------------------------------------------
total drift: 0.007395 -0.051214 0.044825
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.9185208818 eV
energy without entropy= -629.8631427783 energy(sigma->0) = -629.90006151
d Force = 0.5519363E-02[ 0.279E-02, 0.825E-02] d Energy = 0.5576143E-02-0.568E-04
d Force =-0.6254453E+00[-0.590E+00,-0.661E+00] d Ewald =-0.6254464E+00 0.108E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.005576 1 .order -0.005519 -0.008249 -0.002789
(g-gl).g = 0.122E-01 g.g = 0.126E-01 gl.gl = 0.127E-01
g(Force) = 0.126E-01 g(Stress)= 0.000E+00 ortho = 0.421E-03
gamma = 0.96087
trial = 0.63616
opt step = 0.93387 (harmonic = 0.96114) maximal distance =0.02153838
next E = -629.919179 (d E = -0.00623)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.9183647E-03 (-0.1008376E+00)
number of electron 378.9999660 magnetization
augmentation part 18.6635274 magnetization
free energy = -0.629917603890E+03 energy without entropy= -0.629862269520E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 2) ---------------------------------------
eigenvalue-minimisations : 4376
total energy-change (2. order) :-0.1848778E-02 (-0.2113059E-02)
number of electron 378.9999660 magnetization
augmentation part 18.6640750 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8482
0.8482
free energy = -0.629919452669E+03 energy without entropy= -0.629864124517E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 3) ---------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) : 0.1286886E-03 (-0.3803580E-04)
number of electron 378.9999660 magnetization
augmentation part 18.6636924 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5182
0.9957 2.0407
free energy = -0.629919323980E+03 energy without entropy= -0.629864003976E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 4) ---------------------------------------
eigenvalue-minimisations : 4440
total energy-change (2. order) : 0.4253678E-04 (-0.4557198E-04)
number of electron 378.9999660 magnetization
augmentation part 18.6632236 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2762
2.1626 0.9277 0.7383
free energy = -0.629919281443E+03 energy without entropy= -0.629863972295E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 5) ---------------------------------------
eigenvalue-minimisations : 4240
total energy-change (2. order) : 0.2595589E-06 (-0.9630695E-05)
number of electron 378.9999660 magnetization
augmentation part 18.6632236 magnetization
free energy = -0.629919281184E+03 energy without entropy= -0.629863969572E+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 -86.7431 2 -84.7441 3 -86.4751 4 -86.0980 5 -86.5068
6 -86.2771 7 -86.3536 8 -86.2564 9 -86.4788 10 -86.9891
11 -87.0585 12 -86.2945 13 -86.4712 14 -85.8603 15 -86.5884
16 -86.5495 17 -86.1677 18 -86.7679 19 -85.8178 20 -86.7724
21 -85.8500 22 -87.0935 23 -86.6546 24 -86.6401 25 -86.1661
26 -73.0728 27 -72.7610 28 -72.6096 29 -72.2951 30 -72.3138
31 -72.8983 32 -72.7939 33 -73.0584 34 -72.8989 35 -72.5930
36 -72.5549 37 -72.5408 38 -73.0064 39 -72.6928 40 -72.6644
41 -72.9454 42 -72.1571 43 -72.6634 44 -72.5376 45 -72.5131
46 -72.6947 47 -73.1109 48 -73.3241 49 -72.1481 50 -72.7542
51 -72.9077 52 -72.7748 53 -72.7358 54 -72.8312 55 -73.0662
56 -72.8879 57 -65.3520 58 -64.9135 59 -65.0855 60 -64.7625
61 -64.7494 62 -65.2146 63 -64.5983 64 -64.8085 65 -49.9562
66 -50.1475 67 -49.9478 68 -49.9407 69 -50.8711 70 -49.9735
71 -50.1595 72 -30.4527 73 -36.1913 74 -35.6828 75 -36.1019
76 -35.8236 77 -35.7010 78 -36.0465 79 -35.4928 80 -34.4678
81 -34.3648 82 -34.1534 83 -34.3425 84 -34.1578 85 -34.4376
86 -34.2727 87 -34.3534 88 -34.4013 89 -34.2877 90 -34.2354
91 -33.9908 92 -34.2375 93 -34.1515 94 -35.5288
E-fermi : 4.5505 XC(G=0): -9.0596 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2962 2.00000
2 -18.1599 2.00000
3 -18.0324 2.00000
4 -17.7338 2.00000
5 -17.6489 2.00000
6 -17.5951 2.00000
7 -17.4659 2.00000
8 -17.3857 2.00000
9 -17.3233 2.00000
10 -17.2563 2.00000
11 -17.1811 2.00000
12 -17.0705 2.00000
13 -17.0316 2.00000
14 -16.9577 2.00000
15 -16.8814 2.00000
16 -16.8212 2.00000
17 -16.7660 2.00000
18 -16.7546 2.00000
19 -16.6975 2.00000
20 -16.6275 2.00000
21 -16.5888 2.00000
22 -16.5719 2.00000
23 -16.5195 2.00000
24 -16.4205 2.00000
25 -16.3774 2.00000
26 -16.3254 2.00000
27 -16.2653 2.00000
28 -16.2486 2.00000
29 -16.2170 2.00000
30 -16.1024 2.00000
31 -15.8964 2.00000
32 -13.9053 2.00000
33 -13.5308 2.00000
34 -13.3941 2.00000
35 -13.2679 2.00000
36 -13.0195 2.00000
37 -12.9450 2.00000
38 -12.6993 2.00000
39 -12.6179 2.00000
40 -9.9926 2.00000
41 -9.9387 2.00000
42 -9.6258 2.00000
43 -9.4901 2.00000
44 -9.2289 2.00000
45 -9.1053 2.00000
46 -8.5388 2.00000
47 -7.5762 2.00000
48 -7.3147 2.00000
49 -7.0611 2.00000
50 -6.8456 2.00000
51 -6.7372 2.00000
52 -6.6567 2.00000
53 -6.6320 2.00000
54 -6.5020 2.00000
55 -6.3653 2.00000
56 -6.2798 2.00000
57 -6.0595 2.00000
58 -5.8220 2.00000
59 -5.7544 2.00000
60 -5.6132 2.00000
61 -5.5094 2.00000
62 -5.4404 2.00000
63 -5.2122 2.00000
64 -4.9978 2.00000
65 -4.9294 2.00000
66 -4.8850 2.00000
67 -4.7931 2.00000
68 -4.7487 2.00000
69 -4.6372 2.00000
70 -4.5103 2.00000
71 -4.4916 2.00000
72 -4.4444 2.00000
73 -4.3365 2.00000
74 -4.2705 2.00000
75 -4.1631 2.00000
76 -4.1275 2.00000
77 -4.0204 2.00000
78 -3.9017 2.00000
79 -3.8613 2.00000
80 -3.8064 2.00000
81 -3.7685 2.00000
82 -3.6845 2.00000
83 -3.6363 2.00000
84 -3.5839 2.00000
85 -3.5411 2.00000
86 -3.5075 2.00000
87 -3.4318 2.00000
88 -3.3839 2.00000
89 -3.3456 2.00000
90 -3.2918 2.00000
91 -3.1915 2.00000
92 -3.1061 2.00000
93 -3.0862 2.00000
94 -2.9596 2.00000
95 -2.9184 2.00000
96 -2.8753 2.00000
97 -2.7698 2.00000
98 -2.7508 2.00000
99 -2.6779 2.00000
100 -2.6526 2.00000
101 -2.5948 2.00000
102 -2.5314 2.00000
103 -2.4762 2.00000
104 -2.4480 2.00000
105 -2.3853 2.00000
106 -2.2966 2.00000
107 -2.2275 2.00000
108 -2.1813 2.00000
109 -2.1355 2.00000
110 -2.0773 2.00000
111 -2.0415 2.00000
112 -1.9099 2.00000
113 -1.8971 2.00000
114 -1.8241 2.00000
115 -1.7797 2.00000
116 -1.7028 2.00000
117 -1.6727 2.00000
118 -1.6227 2.00000
119 -1.5816 2.00000
120 -1.5080 2.00000
121 -1.4657 2.00000
122 -1.4332 2.00000
123 -1.3783 2.00000
124 -1.3128 2.00000
125 -1.2813 2.00000
126 -1.2541 2.00000
127 -1.2356 2.00000
128 -1.1803 2.00000
129 -1.1016 2.00000
130 -1.0438 2.00000
131 -1.0135 2.00000
132 -1.0105 2.00000
133 -0.9893 2.00000
134 -0.9118 2.00000
135 -0.8443 2.00000
136 -0.7981 2.00000
137 -0.7545 2.00000
138 -0.7457 2.00000
139 -0.6870 2.00000
140 -0.6501 2.00000
141 -0.6336 2.00000
142 -0.5613 2.00000
143 -0.5104 2.00000
144 -0.4955 2.00000
145 -0.4678 2.00000
146 -0.4440 2.00000
147 -0.4072 2.00000
148 -0.3518 2.00000
149 -0.3366 2.00000
150 -0.3079 2.00000
151 -0.2889 2.00000
152 -0.2589 2.00000
153 -0.2421 2.00000
154 -0.1753 2.00000
155 -0.1126 2.00000
156 0.0009 2.00000
157 0.0040 2.00000
158 0.0308 2.00000
159 0.0876 2.00000
160 0.1532 2.00000
161 0.1821 2.00000
162 0.2257 2.00000
163 0.2455 2.00000
164 0.2974 2.00000
165 0.3406 2.00000
166 0.3814 2.00000
167 0.4539 2.00000
168 0.4904 2.00000
169 0.5406 2.00000
170 0.5556 2.00000
171 0.6116 2.00000
172 0.6540 2.00000
173 0.7773 2.00000
174 0.8336 2.00000
175 0.8697 2.00000
176 0.9121 2.00000
177 1.0504 2.00000
178 1.1453 2.00000
179 1.2381 2.00000
180 1.2932 2.00000
181 1.4910 2.00000
182 1.5526 2.00000
183 1.6871 2.00000
184 1.8742 2.00000
185 1.8930 2.00000
186 2.3366 2.00000
187 2.7128 2.00000
188 2.8855 2.00000
189 3.6238 2.00000
190 4.5555 0.95827
191 5.1049 -0.00063
192 5.9482 -0.00000
193 6.1858 -0.00000
194 6.6373 -0.00000
195 7.0350 -0.00000
196 7.0608 -0.00000
197 7.1302 -0.00000
198 7.4295 -0.00000
199 7.5051 -0.00000
200 7.5961 -0.00000
201 7.9349 -0.00000
202 7.9981 -0.00000
203 8.0846 -0.00000
204 8.1977 -0.00000
205 8.2490 -0.00000
206 8.2723 -0.00000
207 8.3730 -0.00000
208 8.4746 -0.00000
209 8.5366 -0.00000
210 8.5775 -0.00000
211 8.7208 -0.00000
212 8.7862 -0.00000
213 8.8481 -0.00000
214 8.8929 -0.00000
215 8.9524 -0.00000
216 8.9771 -0.00000
217 9.0563 -0.00000
218 9.0774 -0.00000
219 9.1426 -0.00000
220 9.2616 -0.00000
221 9.3120 -0.00000
222 9.3975 -0.00000
223 9.4442 -0.00000
224 9.5568 -0.00000
225 9.5640 -0.00000
226 9.6162 -0.00000
227 9.6665 -0.00000
228 9.7219 -0.00000
229 9.8611 -0.00000
230 9.9501 0.00000
231 9.9852 0.00000
232 10.0207 0.00000
233 10.0312 0.00000
234 10.1245 0.00000
235 10.2084 0.00000
236 10.2512 0.00000
237 10.3106 0.00000
238 10.3410 0.00000
239 10.4238 0.00000
240 10.4659 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2793 2.00000
2 -18.1774 2.00000
3 -18.0368 2.00000
4 -17.7128 2.00000
5 -17.6823 2.00000
6 -17.6067 2.00000
7 -17.4280 2.00000
8 -17.3861 2.00000
9 -17.3055 2.00000
10 -17.2569 2.00000
11 -17.2073 2.00000
12 -17.0803 2.00000
13 -17.0243 2.00000
14 -16.9259 2.00000
15 -16.9124 2.00000
16 -16.8173 2.00000
17 -16.7660 2.00000
18 -16.7572 2.00000
19 -16.6985 2.00000
20 -16.6395 2.00000
21 -16.5897 2.00000
22 -16.5315 2.00000
23 -16.5136 2.00000
24 -16.4510 2.00000
25 -16.4012 2.00000
26 -16.3148 2.00000
27 -16.2623 2.00000
28 -16.2421 2.00000
29 -16.2070 2.00000
30 -16.1059 2.00000
31 -15.8970 2.00000
32 -13.9064 2.00000
33 -13.5304 2.00000
34 -13.3900 2.00000
35 -13.2674 2.00000
36 -13.0269 2.00000
37 -12.9454 2.00000
38 -12.6986 2.00000
39 -12.6174 2.00000
40 -9.9970 2.00000
41 -9.9404 2.00000
42 -9.6253 2.00000
43 -9.4845 2.00000
44 -9.2069 2.00000
45 -9.1253 2.00000
46 -8.5335 2.00000
47 -7.5219 2.00000
48 -7.3352 2.00000
49 -7.1000 2.00000
50 -6.8680 2.00000
51 -6.7343 2.00000
52 -6.6808 2.00000
53 -6.5877 2.00000
54 -6.4415 2.00000
55 -6.3138 2.00000
56 -6.2321 2.00000
57 -6.1929 2.00000
58 -5.9280 2.00000
59 -5.7923 2.00000
60 -5.6441 2.00000
61 -5.4143 2.00000
62 -5.3639 2.00000
63 -5.3373 2.00000
64 -5.0655 2.00000
65 -4.9246 2.00000
66 -4.8958 2.00000
67 -4.7518 2.00000
68 -4.6614 2.00000
69 -4.6187 2.00000
70 -4.5515 2.00000
71 -4.4824 2.00000
72 -4.3823 2.00000
73 -4.3347 2.00000
74 -4.2173 2.00000
75 -4.1263 2.00000
76 -4.0971 2.00000
77 -4.0694 2.00000
78 -3.9274 2.00000
79 -3.9061 2.00000
80 -3.8007 2.00000
81 -3.7049 2.00000
82 -3.6911 2.00000
83 -3.6374 2.00000
84 -3.6062 2.00000
85 -3.5235 2.00000
86 -3.5027 2.00000
87 -3.4380 2.00000
88 -3.4045 2.00000
89 -3.3197 2.00000
90 -3.2804 2.00000
91 -3.1995 2.00000
92 -3.1277 2.00000
93 -3.0556 2.00000
94 -3.0274 2.00000
95 -2.9211 2.00000
96 -2.8871 2.00000
97 -2.8141 2.00000
98 -2.7761 2.00000
99 -2.6767 2.00000
100 -2.5949 2.00000
101 -2.5427 2.00000
102 -2.4994 2.00000
103 -2.4487 2.00000
104 -2.4372 2.00000
105 -2.3953 2.00000
106 -2.3189 2.00000
107 -2.2663 2.00000
108 -2.1841 2.00000
109 -2.0831 2.00000
110 -2.0472 2.00000
111 -2.0191 2.00000
112 -1.9023 2.00000
113 -1.8788 2.00000
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233 10.0989 0.00000
234 10.1274 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
18.803 26.236 0.012 0.013 -0.002 0.022 0.026 -0.004
26.236 36.613 0.016 0.019 -0.003 0.030 0.036 -0.005
0.012 0.016 4.233 -0.002 -0.001 7.890 -0.004 -0.002
0.013 0.019 -0.002 4.225 0.003 -0.004 7.877 0.005
-0.002 -0.003 -0.001 0.003 4.229 -0.002 0.005 7.884
0.022 0.030 7.890 -0.004 -0.002 14.719 -0.008 -0.003
0.026 0.036 -0.004 7.877 0.005 -0.008 14.695 0.009
-0.004 -0.005 -0.002 0.005 7.884 -0.003 0.009 14.708
total augmentation occupancy for first ion, spin component: 1
8.865 -4.373 0.361 3.018 0.214 -0.171 -1.087 -0.124
-4.373 2.503 -0.376 -2.158 -0.144 0.155 0.678 0.087
0.361 -0.376 2.789 1.220 1.702 -0.821 -0.397 -0.608
3.018 -2.158 1.220 4.471 -0.064 -0.407 -1.250 -0.072
0.214 -0.144 1.702 -0.064 4.850 -0.607 -0.074 -1.482
-0.171 0.155 -0.821 -0.407 -0.607 0.254 0.134 0.216
-1.087 0.678 -0.397 -1.250 -0.074 0.134 0.385 0.049
-0.124 0.087 -0.608 -0.072 -1.482 0.216 0.049 0.472
------------------------ 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 -4179.99795 -4097.29906 -3690.37879 342.60371 -386.28948 220.23039
Hartree 2617.05207 2577.81521 2845.58587 -0.42703 -255.18335 53.95241
E(xc) -1641.77119 -1641.37301 -1641.71363 0.27522 -0.50967 0.58544
Local -3704.17980 -3696.26850 -4375.95346 -315.26296 631.62611 -247.90168
n-local -103.79124 -100.67164 -98.29592 14.24428 -2.25440 -0.97358
augment 90.36894 88.91068 86.13500 -2.92073 -0.60562 -1.06223
Kinetic 6448.93215 6395.37499 6398.64688 -48.65444 10.77240 -33.18711
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 3.9906368 3.8663314 1.4036209 -10.1419540 -2.4440065 -8.3563582
in kB 6.0963749 5.9064772 2.1442691 -15.4935556 -3.7336346 -12.7657551
external PRESSURE = 4.7157071 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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0.113E+02 0.329E+02 -.180E+02 -.131E+02 -.373E+02 0.208E+02 0.178E+01 0.442E+01 -.282E+01 -.659E-03 -.148E-03 0.439E-03
0.444E+02 -.645E+01 0.321E+02 -.486E+02 0.580E+01 -.351E+02 0.425E+01 0.676E+00 0.305E+01 0.189E-03 -.452E-03 -.904E-03
-.141E+01 -.470E+02 0.151E+02 -.693E+00 0.519E+02 -.166E+02 0.209E+01 -.489E+01 0.158E+01 -.153E-03 -.438E-03 0.250E-03
0.144E+02 0.392E+02 0.239E+02 -.162E+02 -.432E+02 -.269E+02 0.177E+01 0.404E+01 0.309E+01 -.165E-03 -.510E-03 -.588E-03
0.217E+02 -.592E+02 -.457E+02 -.234E+02 0.648E+02 0.498E+02 0.164E+01 -.554E+01 -.400E+01 -.627E-04 0.771E-03 0.872E-03
-----------------------------------------------------------------------------------------------
0.503E+02 -.130E+03 -.272E+02 0.252E-12 0.142E-12 -.121E-12 -.503E+02 0.130E+03 0.272E+02 -.261E-01 0.152E-01 0.152E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.04789 6.62529 8.48786 -0.002975 -0.017549 0.028471
7.97199 5.59430 8.31299 -0.010226 -0.005671 0.045426
3.66630 4.54280 -0.03331 -0.012597 0.019562 0.012607
2.06757 8.17973 2.51864 -0.001717 0.011093 -0.007862
6.89506 8.36658 0.32644 -0.022780 -0.019409 -0.018519
6.22282 5.50469 6.82287 0.006200 -0.000917 0.071512
2.20185 1.27518 5.14496 0.003505 -0.043758 -0.026996
5.38251 4.63553 2.53638 -0.008835 0.013929 0.025129
5.42372 1.03295 9.45611 -0.006921 -0.019565 0.003311
0.16073 4.84154 5.46865 -0.024976 -0.020714 0.060155
4.43510 0.08662 6.90404 0.006894 0.009061 0.004482
2.22115 2.52742 9.91408 -0.010578 -0.020777 0.038302
9.93613 1.24087 9.00764 0.031161 0.007221 -0.012101
8.65786 8.81239 4.22746 0.070617 0.032849 0.042761
5.91179 1.68544 2.17003 0.049415 0.054972 0.015504
9.94207 6.98328 0.58558 -0.014077 -0.052910 0.012456
8.75928 3.56213 7.50484 -0.002988 0.047078 -0.014792
6.13700 2.57297 7.08670 0.045044 0.021966 -0.065481
1.35344 2.07036 2.40048 -0.041891 0.032962 -0.009358
5.83768 8.14856 5.40909 -0.061496 0.046576 0.039127
0.25246 9.60018 6.56282 -0.069626 0.056871 0.011919
4.98122 8.98777 2.64505 0.009358 0.007335 -0.058241
0.22765 6.98608 7.68666 0.016963 0.010154 -0.015668
8.38724 5.83306 3.13740 0.040537 -0.014836 0.005643
9.18676 1.24345 1.87048 0.068491 -0.017786 -0.017604
5.94650 7.39324 9.56495 0.011991 0.001446 -0.010169
5.02069 4.61079 0.90441 -0.005324 -0.001014 0.025760
2.04102 1.05003 3.52894 0.048508 -0.056950 0.062499
2.25676 1.56566 1.08578 0.026079 -0.035697 -0.054528
3.63497 3.09689 9.22916 0.017123 0.014896 -0.003062
5.48657 4.02316 6.68202 -0.019362 -0.020308 0.006827
6.16615 8.26405 1.79676 -0.027535 0.007074 0.028891
6.16382 6.55638 5.54588 0.042149 -0.028660 0.000893
4.20370 0.39580 8.50220 0.012172 0.009315 0.018732
5.03900 1.53431 0.78791 -0.002064 0.018154 -0.043362
8.38575 7.42982 3.43116 -0.027313 -0.050766 -0.002445
6.10618 2.32361 8.69094 -0.031028 0.001964 0.005495
5.42782 1.29569 6.36564 -0.025501 -0.023775 -0.001971
0.45499 6.49755 9.26684 -0.033098 0.001946 -0.006556
1.35558 1.67589 8.82285 -0.060800 -0.011855 -0.012682
1.38086 4.40031 4.49075 0.001762 -0.065834 0.020218
8.75543 6.97801 7.55014 -0.023168 0.011068 0.017353
1.06756 7.83886 1.23350 0.058423 0.047122 0.022568
7.70064 2.59559 6.63785 -0.045902 -0.003777 -0.031599
9.15016 2.67541 8.84486 0.003259 -0.001761 0.037533
6.87454 5.29644 2.79383 0.015507 0.001163 0.005903
4.81556 8.29487 4.12993 0.006393 -0.008413 -0.011068
5.03803 8.68315 6.79244 0.008346 0.006221 0.027198
9.87050 8.62592 5.33087 0.023065 0.016150 -0.020516
3.53132 8.78896 1.89656 0.013288 0.011312 0.022126
5.54311 0.32474 2.99224 0.021895 -0.012788 0.020822
0.77784 5.95686 6.51273 -0.008189 -0.023024 0.031822
10.02446 3.55454 6.43862 0.006808 0.031994 -0.022384
9.02539 5.16583 4.53086 0.003695 0.032138 -0.054197
2.89167 2.76515 5.36980 -0.031594 -0.030389 -0.013882
9.63844 0.66341 0.36543 0.015327 0.013144 0.008372
3.64666 6.00975 9.21932 -0.015941 -0.026593 0.011912
8.60459 8.06932 0.39625 0.003531 -0.021745 -0.034959
3.18770 0.02772 5.76724 -0.001208 0.018987 -0.005809
1.17838 8.43259 7.46447 -0.030305 0.052556 0.025389
5.34774 3.00811 3.07304 0.024980 -0.021467 -0.065048
7.60472 1.93909 1.74522 -0.044509 0.013285 0.022590
0.74938 0.96803 5.93962 -0.036257 0.004136 0.010287
3.72662 5.02426 4.73660 0.049276 -0.107611 -0.120720
6.75325 9.95180 9.58099 -0.013568 0.005306 -0.014302
9.35390 0.00200 3.19597 -0.016200 -0.009769 -0.001291
1.91833 4.20992 0.49322 -0.020374 0.053591 -0.038633
9.23131 10.15166 7.85008 0.040094 0.016158 -0.033429
3.94196 5.49441 3.35255 0.012426 0.002968 0.079227
7.22070 9.29756 5.24613 -0.024781 0.048643 -0.043527
9.51211 5.52827 1.68634 0.007594 0.013640 0.023933
2.66281 4.02295 4.87812 -0.000170 0.102325 -0.087604
2.70766 6.35831 9.00335 0.038037 -0.067400 -0.011897
9.02540 9.01308 0.32723 -0.019967 0.013270 -0.017224
3.24132 9.37208 5.15360 0.037102 -0.063497 -0.017108
2.05376 8.18167 6.99679 0.030124 0.000469 0.021856
5.09127 2.86321 4.04942 -0.025648 -0.027609 0.043607
7.62217 2.71287 1.06487 -0.011448 -0.000866 -0.021870
0.11926 1.75769 6.10562 0.027919 -0.011610 0.001420
6.92806 9.60480 8.55232 -0.025050 0.006735 -0.020187
9.58869 0.69044 4.03909 -0.004119 -0.021479 -0.021255
1.25614 4.88643 10.10909 0.028066 -0.028973 0.004512
8.36674 0.51270 7.42316 0.002947 -0.005474 -0.023550
4.11906 6.57093 3.36579 -0.015022 -0.048109 0.028318
7.60531 9.43111 6.26128 0.029030 -0.011961 0.030095
0.29115 5.19324 2.14915 -0.017464 -0.008805 -0.034571
7.61371 0.41478 9.83711 -0.003757 -0.004970 0.014018
0.20276 9.74260 2.99063 -0.025537 -0.001629 -0.006087
1.66952 4.18123 1.56379 -0.003949 0.004587 -0.003935
8.88446 9.28316 8.41746 0.002389 0.034090 -0.022611
3.05394 5.34108 2.70458 0.015352 0.022997 0.021583
6.80235 0.09896 4.92999 -0.013592 -0.012922 -0.013154
9.14908 4.69661 1.06317 -0.004291 0.022577 0.026351
3.46594 5.83151 5.30770 -0.027118 0.078335 0.048902
-----------------------------------------------------------------------------------
total drift: 0.003747 -0.034232 0.048766
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.9192811836 eV
energy without entropy= -629.8639695722 energy(sigma->0) = -629.90084398
d Force = 0.7085557E-03[ 0.112E-03, 0.131E-02] d Energy = 0.7603018E-03-0.517E-04
d Force =-0.2684617E+00[-0.261E+00,-0.276E+00] d Ewald =-0.2684637E+00 0.192E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.3513832E-02 (-0.4967549E+00)
number of electron 378.9999643 magnetization
augmentation part 18.6625807 magnetization
free energy = -0.629915767611E+03 energy without entropy= -0.629860493869E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 2) ---------------------------------------
eigenvalue-minimisations : 4368
total energy-change (2. order) :-0.9312231E-02 (-0.1055811E-01)
number of electron 378.9999643 magnetization
augmentation part 18.6631304 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8497
0.8497
free energy = -0.629925079843E+03 energy without entropy= -0.629869790868E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 3) ---------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) : 0.6307350E-03 (-0.1851228E-03)
number of electron 378.9999643 magnetization
augmentation part 18.6621611 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5211
0.9996 2.0426
free energy = -0.629924449108E+03 energy without entropy= -0.629869163754E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 4) ---------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) : 0.2110462E-03 (-0.2255417E-03)
number of electron 378.9999642 magnetization
augmentation part 18.6611300 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2756
2.1649 0.9442 0.7178
free energy = -0.629924238061E+03 energy without entropy= -0.629868968320E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 5) ---------------------------------------
eigenvalue-minimisations : 4344
total energy-change (2. order) :-0.2240347E-05 (-0.5126281E-04)
number of electron 378.9999642 magnetization
augmentation part 18.6615104 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2071
2.2871 0.8883 0.8265 0.8265
free energy = -0.629924240302E+03 energy without entropy= -0.629868968116E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 6) ---------------------------------------
eigenvalue-minimisations : 4424
total energy-change (2. order) : 0.1363095E-04 (-0.1672524E-04)
number of electron 378.9999643 magnetization
augmentation part 18.6616084 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2483
2.3010 1.0367 1.0367 0.9336 0.9336
free energy = -0.629924226671E+03 energy without entropy= -0.629868951133E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 7) ---------------------------------------
eigenvalue-minimisations : 2632
total energy-change (2. order) : 0.1699245E-05 (-0.1808982E-05)
number of electron 378.9999643 magnetization
augmentation part 18.6616084 magnetization
free energy = -0.629924224972E+03 energy without entropy= -0.629868949537E+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 -86.7491 2 -84.7486 3 -86.4798 4 -86.0870 5 -86.5104
6 -86.2784 7 -86.3432 8 -86.2549 9 -86.4703 10 -87.0009
11 -87.0558 12 -86.2985 13 -86.4699 14 -85.8528 15 -86.5854
16 -86.5503 17 -86.1833 18 -86.7685 19 -85.8303 20 -86.7703
21 -85.8485 22 -87.0848 23 -86.6574 24 -86.6353 25 -86.1689
26 -73.0731 27 -72.7713 28 -72.6091 29 -72.2977 30 -72.3114
31 -72.8978 32 -72.7920 33 -73.0465 34 -72.8993 35 -72.5816
36 -72.5483 37 -72.5270 38 -73.0013 39 -72.6879 40 -72.6692
41 -72.9471 42 -72.1529 43 -72.6530 44 -72.5522 45 -72.5256
46 -72.6891 47 -73.1012 48 -73.3234 49 -72.1437 50 -72.7590
51 -72.8988 52 -72.7777 53 -72.7560 54 -72.8372 55 -73.0474
56 -72.8962 57 -65.3634 58 -64.9149 59 -65.0829 60 -64.7663
61 -64.7470 62 -65.2125 63 -64.5963 64 -64.8139 65 -49.9591
66 -50.1421 67 -49.9565 68 -49.9385 69 -50.8720 70 -49.9694
71 -50.1615 72 -30.4500 73 -36.2057 74 -35.6828 75 -36.0893
76 -35.8145 77 -35.6822 78 -36.0483 79 -35.4992 80 -34.4761
81 -34.3557 82 -34.1816 83 -34.3396 84 -34.1664 85 -34.4236
86 -34.2843 87 -34.3607 88 -34.3963 89 -34.2951 90 -34.2335
91 -33.9898 92 -34.2445 93 -34.1557 94 -35.4872
E-fermi : 4.5434 XC(G=0): -9.0596 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2926 2.00000
2 -18.1580 2.00000
3 -18.0277 2.00000
4 -17.7344 2.00000
5 -17.6411 2.00000
6 -17.5986 2.00000
7 -17.4648 2.00000
8 -17.3816 2.00000
9 -17.3225 2.00000
10 -17.2519 2.00000
11 -17.1762 2.00000
12 -17.0709 2.00000
13 -17.0326 2.00000
14 -16.9607 2.00000
15 -16.8758 2.00000
16 -16.8188 2.00000
17 -16.7610 2.00000
18 -16.7524 2.00000
19 -16.6943 2.00000
20 -16.6252 2.00000
21 -16.5876 2.00000
22 -16.5688 2.00000
23 -16.5225 2.00000
24 -16.4202 2.00000
25 -16.3778 2.00000
26 -16.3241 2.00000
27 -16.2659 2.00000
28 -16.2532 2.00000
29 -16.2136 2.00000
30 -16.1050 2.00000
31 -15.8883 2.00000
32 -13.9117 2.00000
33 -13.5267 2.00000
34 -13.4072 2.00000
35 -13.2693 2.00000
36 -13.0207 2.00000
37 -12.9409 2.00000
38 -12.6951 2.00000
39 -12.6174 2.00000
40 -9.9897 2.00000
41 -9.9401 2.00000
42 -9.6373 2.00000
43 -9.4891 2.00000
44 -9.2319 2.00000
45 -9.1144 2.00000
46 -8.5355 2.00000
47 -7.5733 2.00000
48 -7.3190 2.00000
49 -7.0592 2.00000
50 -6.8424 2.00000
51 -6.7372 2.00000
52 -6.6556 2.00000
53 -6.6246 2.00000
54 -6.4997 2.00000
55 -6.3608 2.00000
56 -6.2753 2.00000
57 -6.0619 2.00000
58 -5.8185 2.00000
59 -5.7517 2.00000
60 -5.6121 2.00000
61 -5.5093 2.00000
62 -5.4389 2.00000
63 -5.2118 2.00000
64 -4.9976 2.00000
65 -4.9288 2.00000
66 -4.8867 2.00000
67 -4.7941 2.00000
68 -4.7489 2.00000
69 -4.6367 2.00000
70 -4.5051 2.00000
71 -4.4914 2.00000
72 -4.4445 2.00000
73 -4.3345 2.00000
74 -4.2725 2.00000
75 -4.1627 2.00000
76 -4.1289 2.00000
77 -4.0152 2.00000
78 -3.8988 2.00000
79 -3.8602 2.00000
80 -3.8081 2.00000
81 -3.7697 2.00000
82 -3.6873 2.00000
83 -3.6415 2.00000
84 -3.5809 2.00000
85 -3.5404 2.00000
86 -3.5074 2.00000
87 -3.4333 2.00000
88 -3.3848 2.00000
89 -3.3461 2.00000
90 -3.2926 2.00000
91 -3.1890 2.00000
92 -3.1062 2.00000
93 -3.0872 2.00000
94 -2.9591 2.00000
95 -2.9186 2.00000
96 -2.8755 2.00000
97 -2.7688 2.00000
98 -2.7527 2.00000
99 -2.6787 2.00000
100 -2.6539 2.00000
101 -2.5925 2.00000
102 -2.5267 2.00000
103 -2.4779 2.00000
104 -2.4492 2.00000
105 -2.3853 2.00000
106 -2.2965 2.00000
107 -2.2267 2.00000
108 -2.1814 2.00000
109 -2.1368 2.00000
110 -2.0765 2.00000
111 -2.0426 2.00000
112 -1.9107 2.00000
113 -1.8963 2.00000
114 -1.8266 2.00000
115 -1.7788 2.00000
116 -1.7056 2.00000
117 -1.6676 2.00000
118 -1.6226 2.00000
119 -1.5841 2.00000
120 -1.5078 2.00000
121 -1.4643 2.00000
122 -1.4324 2.00000
123 -1.3793 2.00000
124 -1.3122 2.00000
125 -1.2815 2.00000
126 -1.2521 2.00000
127 -1.2325 2.00000
128 -1.1799 2.00000
129 -1.1002 2.00000
130 -1.0423 2.00000
131 -1.0142 2.00000
132 -1.0101 2.00000
133 -0.9899 2.00000
134 -0.9122 2.00000
135 -0.8415 2.00000
136 -0.7995 2.00000
137 -0.7553 2.00000
138 -0.7445 2.00000
139 -0.6852 2.00000
140 -0.6499 2.00000
141 -0.6346 2.00000
142 -0.5596 2.00000
143 -0.5101 2.00000
144 -0.4954 2.00000
145 -0.4672 2.00000
146 -0.4400 2.00000
147 -0.4077 2.00000
148 -0.3531 2.00000
149 -0.3351 2.00000
150 -0.3058 2.00000
151 -0.2850 2.00000
152 -0.2604 2.00000
153 -0.2421 2.00000
154 -0.1749 2.00000
155 -0.1095 2.00000
156 0.0005 2.00000
157 0.0056 2.00000
158 0.0313 2.00000
159 0.0895 2.00000
160 0.1553 2.00000
161 0.1840 2.00000
162 0.2250 2.00000
163 0.2451 2.00000
164 0.2973 2.00000
165 0.3420 2.00000
166 0.3830 2.00000
167 0.4530 2.00000
168 0.4880 2.00000
169 0.5404 2.00000
170 0.5573 2.00000
171 0.6093 2.00000
172 0.6512 2.00000
173 0.7759 2.00000
174 0.8319 2.00000
175 0.8637 2.00000
176 0.9130 2.00000
177 1.0481 2.00000
178 1.1410 2.00000
179 1.2377 2.00000
180 1.2891 2.00000
181 1.4900 2.00000
182 1.5521 2.00000
183 1.6860 2.00000
184 1.8744 2.00000
185 1.8928 2.00000
186 2.3439 2.00000
187 2.7086 2.00000
188 2.8879 2.00000
189 3.6190 2.00000
190 4.5482 0.95896
191 5.0938 -0.00070
192 5.9594 -0.00000
193 6.1822 -0.00000
194 6.6358 -0.00000
195 7.0224 -0.00000
196 7.0611 -0.00000
197 7.1269 -0.00000
198 7.4267 -0.00000
199 7.5024 -0.00000
200 7.5967 -0.00000
201 7.9306 -0.00000
202 7.9992 -0.00000
203 8.0803 -0.00000
204 8.1978 -0.00000
205 8.2483 -0.00000
206 8.2726 -0.00000
207 8.3713 -0.00000
208 8.4704 -0.00000
209 8.5340 -0.00000
210 8.5746 -0.00000
211 8.7227 -0.00000
212 8.7852 -0.00000
213 8.8488 -0.00000
214 8.8872 -0.00000
215 8.9542 -0.00000
216 8.9800 -0.00000
217 9.0529 -0.00000
218 9.0743 -0.00000
219 9.1394 -0.00000
220 9.2622 -0.00000
221 9.3115 -0.00000
222 9.3968 -0.00000
223 9.4436 -0.00000
224 9.5594 -0.00000
225 9.5663 -0.00000
226 9.6185 -0.00000
227 9.6651 -0.00000
228 9.7239 -0.00000
229 9.8608 -0.00000
230 9.9469 0.00000
231 9.9874 0.00000
232 10.0214 0.00000
233 10.0322 0.00000
234 10.1247 0.00000
235 10.2088 0.00000
236 10.2478 0.00000
237 10.3063 0.00000
238 10.3375 0.00000
239 10.4237 0.00000
240 10.4662 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2749 2.00000
2 -18.1766 2.00000
3 -18.0318 2.00000
4 -17.7164 2.00000
5 -17.6784 2.00000
6 -17.6013 2.00000
7 -17.4274 2.00000
8 -17.3823 2.00000
9 -17.3051 2.00000
10 -17.2510 2.00000
11 -17.2078 2.00000
12 -17.0754 2.00000
13 -17.0281 2.00000
14 -16.9287 2.00000
15 -16.9076 2.00000
16 -16.8145 2.00000
17 -16.7652 2.00000
18 -16.7495 2.00000
19 -16.6947 2.00000
20 -16.6369 2.00000
21 -16.5865 2.00000
22 -16.5318 2.00000
23 -16.5160 2.00000
24 -16.4554 2.00000
25 -16.3962 2.00000
26 -16.3173 2.00000
27 -16.2599 2.00000
28 -16.2412 2.00000
29 -16.2094 2.00000
30 -16.1084 2.00000
31 -15.8889 2.00000
32 -13.9128 2.00000
33 -13.5263 2.00000
34 -13.4033 2.00000
35 -13.2688 2.00000
36 -13.0278 2.00000
37 -12.9413 2.00000
38 -12.6944 2.00000
39 -12.6169 2.00000
40 -9.9945 2.00000
41 -9.9415 2.00000
42 -9.6363 2.00000
43 -9.4838 2.00000
44 -9.2096 2.00000
45 -9.1351 2.00000
46 -8.5299 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.804 26.237 0.012 0.013 -0.002 0.022 0.026 -0.004
26.237 36.614 0.016 0.019 -0.003 0.031 0.036 -0.005
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0.013 0.019 -0.002 4.225 0.003 -0.004 7.877 0.005
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0.026 0.036 -0.004 7.877 0.005 -0.008 14.695 0.009
-0.004 -0.005 -0.002 0.005 7.884 -0.003 0.009 14.708
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 -4179.54992 -4097.95440 -3690.09157 342.23927 -385.85366 219.81507
Hartree 2616.26051 2577.61434 2846.80325 -0.93301 -254.84514 53.67896
E(xc) -1641.75635 -1641.35311 -1641.69863 0.28403 -0.50968 0.58607
Local -3703.53684 -3695.58606 -4377.72504 -314.14797 630.82993 -247.01661
n-local -103.68004 -100.67043 -98.20795 14.20616 -2.19744 -0.96810
augment 90.33857 88.89844 86.11887 -2.92723 -0.60611 -1.07121
Kinetic 6448.64819 6395.36222 6398.74390 -49.03939 10.69115 -33.44253
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.1017832 3.6886760 1.3204957 -10.3181318 -2.4909434 -8.4183433
in kB 6.2661698 5.6350785 2.0172812 -15.7626971 -3.8053386 -12.8604478
external PRESSURE = 4.6395099 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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0.369E+02 -.330E+02 0.422E+01 -.411E+02 0.386E+02 -.306E+01 0.418E+01 -.555E+01 -.117E+01 0.151E-03 0.499E-03 0.583E-03
-.932E+01 0.204E+02 0.404E+02 0.102E+02 -.220E+02 -.454E+02 -.891E+00 0.168E+01 0.498E+01 0.216E-04 0.160E-03 0.105E-03
0.239E+01 -.385E+02 -.218E+02 -.119E+01 0.417E+02 0.257E+02 -.121E+01 -.315E+01 -.393E+01 0.719E-04 0.176E-03 0.226E-03
0.258E+02 -.183E+02 0.131E+02 -.293E+02 0.218E+02 -.160E+02 0.348E+01 -.345E+01 0.280E+01 0.283E-04 -.184E-03 -.102E-03
0.308E+02 -.100E+02 0.210E+02 -.351E+02 0.127E+02 -.232E+02 0.428E+01 -.263E+01 0.213E+01 0.490E-03 0.318E-03 0.312E-03
0.112E+02 -.326E+02 0.864E+01 -.103E+02 0.382E+02 -.848E+01 -.933E+00 -.565E+01 -.129E+00 -.910E-04 -.781E-03 -.390E-03
-.142E+02 -.768E+01 -.370E+02 0.162E+02 0.832E+01 0.420E+02 -.194E+01 -.656E+00 -.502E+01 0.297E-03 0.212E-03 0.379E-03
-.364E+02 0.175E+02 -.150E+02 0.410E+02 -.192E+02 0.172E+02 -.460E+01 0.170E+01 -.228E+01 0.184E-03 -.406E-03 -.149E-03
-.286E+02 -.198E+02 -.105E+02 0.329E+02 0.229E+02 0.119E+02 -.432E+01 -.315E+01 -.133E+01 0.106E-03 0.221E-03 -.314E-03
-.369E+02 0.186E+02 0.114E+02 0.415E+02 -.205E+02 -.123E+02 -.460E+01 0.192E+01 0.869E+00 -.155E-03 0.108E-03 -.678E-05
0.173E+02 -.103E+02 -.421E+02 -.184E+02 0.102E+02 0.472E+02 0.115E+01 0.585E-01 -.514E+01 0.167E-03 0.216E-03 -.339E-03
0.114E+02 0.329E+02 -.179E+02 -.132E+02 -.373E+02 0.207E+02 0.179E+01 0.441E+01 -.281E+01 0.287E-04 -.162E-04 -.977E-04
0.443E+02 -.634E+01 0.320E+02 -.485E+02 0.568E+01 -.350E+02 0.423E+01 0.694E+00 0.305E+01 -.161E-03 -.619E-03 -.237E-03
-.141E+01 -.471E+02 0.151E+02 -.723E+00 0.521E+02 -.167E+02 0.210E+01 -.491E+01 0.159E+01 0.148E-03 0.131E-03 0.305E-03
0.144E+02 0.393E+02 0.238E+02 -.161E+02 -.433E+02 -.268E+02 0.176E+01 0.404E+01 0.309E+01 0.408E-03 0.500E-04 -.144E-03
0.216E+02 -.588E+02 -.456E+02 -.231E+02 0.642E+02 0.495E+02 0.159E+01 -.546E+01 -.395E+01 -.363E-03 -.150E-03 0.467E-03
-----------------------------------------------------------------------------------------------
0.501E+02 -.129E+03 -.277E+02 -.160E-12 0.142E-12 0.426E-13 -.501E+02 0.129E+03 0.277E+02 -.127E-01 -.227E-02 -.518E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.04249 6.62619 8.48992 -0.001910 -0.013207 0.044881
7.97083 5.59658 8.31801 0.027234 0.001938 0.037973
3.66688 4.54296 -0.03051 -0.022283 -0.011203 0.018760
2.06952 8.17675 2.51720 -0.033564 -0.003290 0.010899
6.89511 8.36801 0.32448 -0.051179 -0.053109 0.008541
6.22262 5.50511 6.82851 -0.021966 0.005012 0.017049
2.20459 1.27136 5.14108 0.001531 -0.004552 0.021245
5.38505 4.63739 2.53427 0.002950 -0.003014 0.068819
5.42186 1.03218 9.45495 -0.007796 0.007117 0.003354
0.15989 4.84159 5.47114 -0.017155 0.008871 -0.005229
4.43506 0.08517 6.90374 0.008183 0.017108 0.014529
2.22037 2.52788 9.91499 0.011349 -0.032987 0.025239
9.93412 1.24386 9.00692 0.023584 -0.031091 -0.003752
8.65840 8.81293 4.22926 0.046819 0.029627 0.013808
5.91181 1.68648 2.17019 0.026801 -0.027714 -0.037829
9.94167 6.98391 0.58548 0.023074 0.007610 0.002102
8.75868 3.56266 7.50643 -0.026973 0.082482 0.025258
6.13697 2.57380 7.08521 -0.029248 -0.023604 0.002486
1.35413 2.06280 2.39871 0.015324 -0.020466 0.012797
5.83754 8.14862 5.40817 -0.032665 0.013667 0.037460
0.25331 9.60473 6.56375 -0.087843 0.017345 -0.019093
4.98095 8.98784 2.64227 0.004475 0.008875 0.019805
0.22609 6.98875 7.68773 0.011366 0.008701 -0.002816
8.39042 5.83284 3.13781 -0.015490 0.010785 -0.017980
9.18654 1.24128 1.86774 0.041917 -0.020822 0.029146
5.94481 7.39249 9.56572 0.007676 0.006638 -0.012674
5.02390 4.60966 0.90334 -0.016401 0.013397 -0.006999
2.04555 1.03947 3.52782 -0.000377 -0.019779 -0.055555
2.25707 1.55883 1.08134 0.003893 -0.017435 -0.011830
3.63304 3.09932 9.22824 0.001432 0.015331 0.004322
5.48561 4.02368 6.68351 -0.016405 0.010965 0.001968
6.16579 8.26563 1.79590 0.018091 -0.013941 -0.024089
6.16321 6.55517 5.54918 0.036434 0.000979 0.009136
4.20091 0.39621 8.50159 0.015756 -0.004279 0.009955
5.03865 1.53526 0.78601 0.012132 0.016489 0.017352
8.38695 7.42942 3.43364 -0.022487 -0.048116 -0.003129
6.10347 2.32362 8.69071 -0.016367 0.009325 -0.043686
5.42653 1.29497 6.36602 0.005485 0.009393 -0.003888
0.45353 6.49530 9.26755 -0.023840 0.004883 -0.030828
1.35200 1.68092 8.82226 -0.040941 -0.002612 -0.022262
1.37937 4.39834 4.49170 -0.024761 -0.036318 0.038551
8.75377 6.98193 7.55216 -0.033194 -0.014527 0.023754
1.06863 7.84356 1.23098 0.010239 0.010599 0.000322
7.69922 2.59863 6.63779 0.016815 -0.012312 -0.045356
9.14649 2.67665 8.84927 -0.021379 0.046272 -0.009806
6.87669 5.29698 2.79444 0.024109 0.005340 -0.002127
4.81650 8.29399 4.12828 0.005415 -0.011185 -0.018213
5.03980 8.68246 6.79278 -0.004775 0.013707 0.035254
9.87057 8.62945 5.33167 0.061489 0.014669 0.018147
3.53072 8.78874 1.89711 0.023548 0.019732 -0.009129
5.54231 0.32379 2.99213 0.030848 0.057430 -0.003823
0.77530 5.95930 6.51286 -0.001345 -0.003839 0.037517
10.02675 3.55725 6.44366 -0.019520 -0.010996 -0.003584
9.02547 5.16455 4.52920 0.054327 -0.003126 0.018264
2.89401 2.76239 5.36223 -0.042305 0.017351 -0.026438
9.63597 0.66295 0.36290 0.025737 0.002375 0.004571
3.64235 6.01088 9.22570 0.029927 -0.002121 -0.004140
8.60422 8.07024 0.39349 0.000734 -0.019482 -0.024231
3.18900 0.02468 5.76606 -0.006250 -0.024455 -0.021445
1.17552 8.43701 7.46943 0.005920 0.026490 -0.002152
5.35023 3.00913 3.07057 -0.012882 -0.000684 0.034172
7.60417 1.93757 1.74482 -0.009245 0.007703 0.024203
0.75137 0.97044 5.93837 0.003679 -0.011577 -0.003274
3.72767 5.02122 4.73165 0.005813 0.060844 0.036833
6.75190 9.95295 9.57990 -0.011026 -0.013869 -0.012143
9.35279 0.00024 3.19430 0.011631 -0.000103 -0.015619
1.92036 4.20744 0.50124 0.035040 -0.000501 0.008128
9.23010 10.15660 7.84735 0.006225 0.015101 -0.016989
3.94245 5.49343 3.35067 0.005327 -0.029655 0.007560
7.22063 9.29913 5.24607 -0.005805 -0.017967 0.010705
9.51274 5.53056 1.68549 -0.000561 -0.011414 0.018188
2.66243 4.02369 4.87461 0.007572 -0.016450 -0.063935
2.70315 6.34776 8.99540 0.014354 -0.061723 -0.011537
9.02336 9.01477 0.32460 -0.008411 0.006402 -0.018964
3.24557 9.36963 5.15039 0.037107 -0.036229 0.005599
2.05684 8.18888 7.00913 -0.011527 0.012580 0.041514
5.08891 2.86214 4.04709 -0.011753 -0.007056 -0.019869
7.62305 2.71209 1.06589 -0.017814 0.010745 -0.033562
0.12997 1.76369 6.11473 0.008702 0.011894 -0.002381
6.92793 9.60677 8.55158 -0.021555 0.003362 -0.032323
9.59436 0.68854 4.03582 -0.011044 -0.022427 -0.021465
1.25594 4.88247 10.12338 -0.022479 0.031206 -0.032711
8.36437 0.51629 7.42072 0.016509 -0.000497 -0.028319
4.11444 6.56960 3.36311 -0.005764 -0.009569 0.030206
7.60557 9.42954 6.26287 0.010418 -0.009565 -0.009624
0.29202 5.19594 2.14605 0.009916 -0.015462 -0.019503
7.61096 0.41668 9.83778 0.002974 0.000042 0.012055
0.19964 9.73701 2.98521 -0.031695 0.000827 -0.005276
1.67797 4.17329 1.57359 -0.012465 0.010307 -0.009380
8.88119 9.28771 8.41351 0.017919 0.039056 -0.022577
3.05559 5.33584 2.70128 0.026246 0.031530 0.027576
6.80312 0.09918 4.93031 -0.030456 0.031040 -0.022595
9.15145 4.69822 1.06164 -0.009834 0.032665 0.031860
3.46934 5.83216 5.30693 0.018684 -0.071477 -0.047738
-----------------------------------------------------------------------------------
total drift: 0.005001 -0.046406 0.052825
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.9242249716 eV
energy without entropy= -629.8689495368 energy(sigma->0) = -629.90579983
d Force = 0.4872649E-02[ 0.170E-02, 0.804E-02] d Energy = 0.4943788E-02-0.711E-04
d Force =-0.7983978E-01[-0.459E-01,-0.114E+00] d Ewald =-0.7985945E-01 0.197E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.004944 1 .order -0.004873 -0.008044 -0.001701
(g-gl).g = 0.130E-01 g.g = 0.132E-01 gl.gl = 0.126E-01
g(Force) = 0.132E-01 g(Stress)= 0.000E+00 ortho = 0.376E-03
gamma = 1.03520
trial = 0.59344
opt step = 0.74026 (harmonic = 0.75258) maximal distance =0.01783516
next E = -629.924436 (d E = -0.00516)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 1) ---------------------------------------
eigenvalue-minimisations : 3856
total energy-change (2. order) : 0.2824221E-03 (-0.3048467E-01)
number of electron 378.9999640 magnetization
augmentation part 18.6614883 magnetization
free energy = -0.629923944249E+03 energy without entropy= -0.629868679683E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 2) ---------------------------------------
eigenvalue-minimisations : 4360
total energy-change (2. order) :-0.5724864E-03 (-0.6474729E-03)
number of electron 378.9999640 magnetization
augmentation part 18.6614205 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8469
0.8469
free energy = -0.629924516735E+03 energy without entropy= -0.629869249653E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 3) ---------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) : 0.4028738E-04 (-0.1107669E-04)
number of electron 378.9999640 magnetization
augmentation part 18.6612807 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5395
0.9959 2.0831
free energy = -0.629924476448E+03 energy without entropy= -0.629869210574E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 4) ---------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) : 0.1374758E-04 (-0.1356487E-04)
number of electron 378.9999640 magnetization
augmentation part 18.6611210 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2772
2.1585 0.9533 0.7199
free energy = -0.629924462700E+03 energy without entropy= -0.629869200957E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 5) ---------------------------------------
eigenvalue-minimisations : 3008
total energy-change (2. order) :-0.3126770E-06 (-0.3082853E-05)
number of electron 378.9999640 magnetization
augmentation part 18.6611210 magnetization
free energy = -0.629924463013E+03 energy without entropy= -0.629869200798E+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 -86.7508 2 -84.7498 3 -86.4812 4 -86.0841 5 -86.5112
6 -86.2789 7 -86.3407 8 -86.2545 9 -86.4680 10 -87.0042
11 -87.0549 12 -86.2997 13 -86.4698 14 -85.8509 15 -86.5844
16 -86.5506 17 -86.1873 18 -86.7687 19 -85.8332 20 -86.7696
21 -85.8483 22 -87.0823 23 -86.6584 24 -86.6344 25 -86.1694
26 -73.0733 27 -72.7723 28 -72.6064 29 -72.2970 30 -72.3119
31 -72.8977 32 -72.7917 33 -73.0447 34 -72.8980 35 -72.5786
36 -72.5471 37 -72.5243 38 -73.0001 39 -72.6875 40 -72.6713
41 -72.9489 42 -72.1516 43 -72.6495 44 -72.5565 45 -72.5265
46 -72.6875 47 -73.0991 48 -73.3229 49 -72.1436 50 -72.7589
51 -72.8967 52 -72.7807 53 -72.7614 54 -72.8388 55 -73.0444
56 -72.8973 57 -65.3660 58 -64.9152 59 -65.0812 60 -64.7669
61 -64.7467 62 -65.2117 63 -64.5962 64 -64.8166 65 -49.9594
66 -50.1405 67 -49.9583 68 -49.9380 69 -50.8719 70 -49.9679
71 -50.1622 72 -30.4497 73 -36.2092 74 -35.6827 75 -36.0857
76 -35.8120 77 -35.6773 78 -36.0485 79 -35.5007 80 -34.4779
81 -34.3533 82 -34.1891 83 -34.3389 84 -34.1686 85 -34.4197
86 -34.2874 87 -34.3622 88 -34.3948 89 -34.2969 90 -34.2331
91 -33.9896 92 -34.2459 93 -34.1569 94 -35.4771
E-fermi : 4.5417 XC(G=0): -9.0596 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2918 2.00000
2 -18.1581 2.00000
3 -18.0265 2.00000
4 -17.7346 2.00000
5 -17.6394 2.00000
6 -17.5995 2.00000
7 -17.4646 2.00000
8 -17.3807 2.00000
9 -17.3224 2.00000
10 -17.2511 2.00000
11 -17.1752 2.00000
12 -17.0710 2.00000
13 -17.0327 2.00000
14 -16.9611 2.00000
15 -16.8742 2.00000
16 -16.8182 2.00000
17 -16.7601 2.00000
18 -16.7513 2.00000
19 -16.6935 2.00000
20 -16.6248 2.00000
21 -16.5873 2.00000
22 -16.5679 2.00000
23 -16.5233 2.00000
24 -16.4205 2.00000
25 -16.3777 2.00000
26 -16.3235 2.00000
27 -16.2665 2.00000
28 -16.2539 2.00000
29 -16.2128 2.00000
30 -16.1050 2.00000
31 -15.8864 2.00000
32 -13.9139 2.00000
33 -13.5252 2.00000
34 -13.4105 2.00000
35 -13.2694 2.00000
36 -13.0209 2.00000
37 -12.9397 2.00000
38 -12.6940 2.00000
39 -12.6173 2.00000
40 -9.9889 2.00000
41 -9.9402 2.00000
42 -9.6403 2.00000
43 -9.4886 2.00000
44 -9.2327 2.00000
45 -9.1167 2.00000
46 -8.5348 2.00000
47 -7.5725 2.00000
48 -7.3204 2.00000
49 -7.0587 2.00000
50 -6.8416 2.00000
51 -6.7371 2.00000
52 -6.6555 2.00000
53 -6.6227 2.00000
54 -6.4990 2.00000
55 -6.3596 2.00000
56 -6.2742 2.00000
57 -6.0623 2.00000
58 -5.8176 2.00000
59 -5.7510 2.00000
60 -5.6118 2.00000
61 -5.5093 2.00000
62 -5.4385 2.00000
63 -5.2118 2.00000
64 -4.9976 2.00000
65 -4.9288 2.00000
66 -4.8871 2.00000
67 -4.7945 2.00000
68 -4.7489 2.00000
69 -4.6367 2.00000
70 -4.5037 2.00000
71 -4.4915 2.00000
72 -4.4445 2.00000
73 -4.3341 2.00000
74 -4.2730 2.00000
75 -4.1627 2.00000
76 -4.1292 2.00000
77 -4.0140 2.00000
78 -3.8980 2.00000
79 -3.8597 2.00000
80 -3.8085 2.00000
81 -3.7700 2.00000
82 -3.6878 2.00000
83 -3.6429 2.00000
84 -3.5802 2.00000
85 -3.5403 2.00000
86 -3.5072 2.00000
87 -3.4337 2.00000
88 -3.3850 2.00000
89 -3.3461 2.00000
90 -3.2928 2.00000
91 -3.1883 2.00000
92 -3.1062 2.00000
93 -3.0872 2.00000
94 -2.9590 2.00000
95 -2.9186 2.00000
96 -2.8755 2.00000
97 -2.7686 2.00000
98 -2.7532 2.00000
99 -2.6791 2.00000
100 -2.6542 2.00000
101 -2.5917 2.00000
102 -2.5255 2.00000
103 -2.4783 2.00000
104 -2.4495 2.00000
105 -2.3854 2.00000
106 -2.2964 2.00000
107 -2.2264 2.00000
108 -2.1816 2.00000
109 -2.1370 2.00000
110 -2.0763 2.00000
111 -2.0429 2.00000
112 -1.9109 2.00000
113 -1.8962 2.00000
114 -1.8272 2.00000
115 -1.7786 2.00000
116 -1.7064 2.00000
117 -1.6664 2.00000
118 -1.6225 2.00000
119 -1.5848 2.00000
120 -1.5079 2.00000
121 -1.4640 2.00000
122 -1.4321 2.00000
123 -1.3795 2.00000
124 -1.3121 2.00000
125 -1.2817 2.00000
126 -1.2517 2.00000
127 -1.2317 2.00000
128 -1.1798 2.00000
129 -1.0997 2.00000
130 -1.0420 2.00000
131 -1.0144 2.00000
132 -1.0100 2.00000
133 -0.9900 2.00000
134 -0.9123 2.00000
135 -0.8408 2.00000
136 -0.7999 2.00000
137 -0.7554 2.00000
138 -0.7441 2.00000
139 -0.6847 2.00000
140 -0.6498 2.00000
141 -0.6346 2.00000
142 -0.5591 2.00000
143 -0.5099 2.00000
144 -0.4954 2.00000
145 -0.4669 2.00000
146 -0.4390 2.00000
147 -0.4078 2.00000
148 -0.3534 2.00000
149 -0.3348 2.00000
150 -0.3052 2.00000
151 -0.2839 2.00000
152 -0.2607 2.00000
153 -0.2421 2.00000
154 -0.1747 2.00000
155 -0.1086 2.00000
156 0.0005 2.00000
157 0.0060 2.00000
158 0.0314 2.00000
159 0.0899 2.00000
160 0.1558 2.00000
161 0.1843 2.00000
162 0.2247 2.00000
163 0.2451 2.00000
164 0.2973 2.00000
165 0.3420 2.00000
166 0.3834 2.00000
167 0.4530 2.00000
168 0.4873 2.00000
169 0.5405 2.00000
170 0.5575 2.00000
171 0.6088 2.00000
172 0.6504 2.00000
173 0.7755 2.00000
174 0.8316 2.00000
175 0.8623 2.00000
176 0.9134 2.00000
177 1.0476 2.00000
178 1.1400 2.00000
179 1.2377 2.00000
180 1.2880 2.00000
181 1.4899 2.00000
182 1.5521 2.00000
183 1.6858 2.00000
184 1.8746 2.00000
185 1.8928 2.00000
186 2.3460 2.00000
187 2.7073 2.00000
188 2.8882 2.00000
189 3.6176 2.00000
190 4.5466 0.95913
191 5.0909 -0.00072
192 5.9625 -0.00000
193 6.1812 -0.00000
194 6.6352 -0.00000
195 7.0192 -0.00000
196 7.0611 -0.00000
197 7.1258 -0.00000
198 7.4261 -0.00000
199 7.5018 -0.00000
200 7.5967 -0.00000
201 7.9294 -0.00000
202 7.9994 -0.00000
203 8.0792 -0.00000
204 8.1979 -0.00000
205 8.2479 -0.00000
206 8.2727 -0.00000
207 8.3709 -0.00000
208 8.4692 -0.00000
209 8.5333 -0.00000
210 8.5738 -0.00000
211 8.7232 -0.00000
212 8.7849 -0.00000
213 8.8490 -0.00000
214 8.8857 -0.00000
215 8.9547 -0.00000
216 8.9808 -0.00000
217 9.0519 -0.00000
218 9.0736 -0.00000
219 9.1386 -0.00000
220 9.2624 -0.00000
221 9.3114 -0.00000
222 9.3967 -0.00000
223 9.4434 -0.00000
224 9.5602 -0.00000
225 9.5668 -0.00000
226 9.6192 -0.00000
227 9.6648 -0.00000
228 9.7243 -0.00000
229 9.8607 -0.00000
230 9.9461 0.00000
231 9.9880 0.00000
232 10.0215 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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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 -4179.45333 -4098.11608 -3690.01722 342.14934 -385.73237 219.71080
Hartree 2616.05649 2577.57657 2847.08873 -1.06156 -254.75142 53.60439
E(xc) -1641.75207 -1641.34748 -1641.69425 0.28628 -0.50952 0.58609
Local -3703.35789 -3695.43433 -4378.14430 -313.87097 630.60713 -246.78623
n-local -103.64108 -100.66501 -98.18505 14.19176 -2.17869 -0.96698
augment 90.33084 88.89482 86.11489 -2.92895 -0.60617 -1.07339
Kinetic 6448.57602 6395.35367 6398.76501 -49.13689 10.66790 -33.50465
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.1366471 3.6398237 1.3054779 -10.3709987 -2.5031491 -8.4299721
in kB 6.3194303 5.5604483 1.9943390 -15.8434603 -3.8239849 -12.8782127
external PRESSURE = 4.6247392 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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-.199E+02 -.350E+02 -.257E+00 0.219E+02 0.371E+02 0.115E-01 -.197E+01 -.213E+01 0.189E+00 -.798E-03 0.893E-03 -.150E-02
0.449E+02 -.269E+02 0.165E+02 -.514E+02 0.292E+02 -.179E+02 0.648E+01 -.235E+01 0.145E+01 0.366E-03 -.265E-03 0.218E-03
-.278E+02 -.378E+02 -.436E+00 0.306E+02 0.439E+02 0.106E-01 -.278E+01 -.614E+01 0.407E+00 0.442E-04 0.184E-03 -.136E-03
0.162E+02 0.586E+02 0.351E+02 -.158E+02 -.642E+02 -.393E+02 -.383E+00 0.561E+01 0.428E+01 -.168E-03 0.663E-03 0.341E-03
-.635E+02 0.218E+02 0.199E+02 0.695E+02 -.234E+02 -.229E+02 -.603E+01 0.153E+01 0.302E+01 -.465E-04 -.663E-05 0.390E-03
0.475E+01 0.840E+01 -.544E+02 -.663E+01 -.942E+01 0.612E+02 0.187E+01 0.101E+01 -.678E+01 -.155E-03 0.148E-03 0.154E-03
-.147E+02 -.609E+02 0.317E+02 0.149E+02 0.661E+02 -.363E+02 -.179E+00 -.517E+01 0.455E+01 0.690E-04 0.217E-03 -.258E-03
0.367E+02 -.331E+02 0.407E+01 -.409E+02 0.387E+02 -.289E+01 0.417E+01 -.556E+01 -.118E+01 -.644E-04 0.381E-03 0.381E-03
-.933E+01 0.204E+02 0.404E+02 0.102E+02 -.220E+02 -.454E+02 -.892E+00 0.168E+01 0.498E+01 -.463E-04 0.138E-03 0.222E-03
0.234E+01 -.386E+02 -.218E+02 -.113E+01 0.417E+02 0.257E+02 -.122E+01 -.315E+01 -.392E+01 0.791E-04 0.483E-04 0.972E-04
0.259E+02 -.184E+02 0.131E+02 -.294E+02 0.219E+02 -.160E+02 0.349E+01 -.345E+01 0.280E+01 0.168E-03 -.245E-03 0.162E-03
0.308E+02 -.100E+02 0.211E+02 -.351E+02 0.127E+02 -.232E+02 0.428E+01 -.263E+01 0.213E+01 0.375E-03 0.127E-03 0.303E-03
0.113E+02 -.326E+02 0.862E+01 -.103E+02 0.383E+02 -.846E+01 -.927E+00 -.566E+01 -.128E+00 -.141E-03 -.590E-03 -.503E-03
-.142E+02 -.764E+01 -.369E+02 0.161E+02 0.828E+01 0.419E+02 -.193E+01 -.651E+00 -.502E+01 0.151E-03 0.162E-03 0.210E-03
-.364E+02 0.175E+02 -.150E+02 0.410E+02 -.192E+02 0.172E+02 -.461E+01 0.170E+01 -.228E+01 0.839E-04 -.197E-03 -.191E-03
-.285E+02 -.198E+02 -.105E+02 0.329E+02 0.229E+02 0.119E+02 -.432E+01 -.315E+01 -.133E+01 0.579E-04 0.902E-04 -.191E-03
-.369E+02 0.186E+02 0.114E+02 0.415E+02 -.205E+02 -.123E+02 -.460E+01 0.192E+01 0.874E+00 0.104E-03 0.154E-03 -.871E-04
0.172E+02 -.103E+02 -.421E+02 -.184E+02 0.102E+02 0.472E+02 0.114E+01 0.646E-01 -.514E+01 0.195E-03 0.194E-03 -.604E-03
0.114E+02 0.329E+02 -.179E+02 -.132E+02 -.373E+02 0.207E+02 0.179E+01 0.441E+01 -.281E+01 0.464E-04 -.369E-04 -.404E-06
0.443E+02 -.632E+01 0.319E+02 -.485E+02 0.565E+01 -.349E+02 0.423E+01 0.698E+00 0.305E+01 0.752E-04 -.293E-03 -.214E-03
-.141E+01 -.471E+02 0.151E+02 -.731E+00 0.521E+02 -.167E+02 0.210E+01 -.492E+01 0.159E+01 0.138E-03 -.554E-05 0.205E-03
0.143E+02 0.393E+02 0.237E+02 -.161E+02 -.433E+02 -.268E+02 0.175E+01 0.404E+01 0.309E+01 0.233E-03 0.478E-04 -.122E-03
0.215E+02 -.587E+02 -.456E+02 -.231E+02 0.640E+02 0.495E+02 0.158E+01 -.544E+01 -.394E+01 -.372E-03 0.516E-03 0.499E-03
-----------------------------------------------------------------------------------------------
0.500E+02 -.128E+03 -.278E+02 -.234E-12 0.853E-13 0.313E-12 -.500E+02 0.128E+03 0.278E+02 -.128E-01 -.595E-02 -.272E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.04116 6.62641 8.49043 0.000058 -0.011225 0.046150
7.97054 5.59714 8.31925 0.037784 0.001141 0.035462
3.66702 4.54300 -0.02982 -0.025753 -0.018254 0.021004
2.07000 8.17601 2.51685 -0.039670 -0.006531 0.015926
6.89513 8.36837 0.32399 -0.057332 -0.058721 0.011343
6.22257 5.50521 6.82991 -0.028953 0.008199 0.005466
2.20527 1.27042 5.14012 -0.000249 0.006879 0.035548
5.38568 4.63785 2.53375 0.007341 -0.009807 0.079334
5.42140 1.03199 9.45467 -0.007866 0.013909 0.003545
0.15968 4.84160 5.47175 -0.013372 0.016321 -0.023515
4.43505 0.08482 6.90367 0.008493 0.019717 0.017105
2.22017 2.52800 9.91521 0.017213 -0.036546 0.021712
9.93362 1.24460 9.00674 0.021458 -0.040130 0.000196
8.65853 8.81307 4.22971 0.040488 0.028859 0.005947
5.91181 1.68673 2.17023 0.022108 -0.047582 -0.050456
9.94158 6.98406 0.58546 0.031476 0.023535 -0.000274
8.75853 3.56279 7.50683 -0.032590 0.090975 0.034353
6.13696 2.57401 7.08484 -0.048312 -0.035261 0.018355
1.35430 2.06092 2.39827 0.028003 -0.030997 0.018805
5.83750 8.14863 5.40794 -0.025561 0.004751 0.037682
0.25352 9.60585 6.56398 -0.091639 0.008052 -0.027414
4.98088 8.98786 2.64159 0.003654 0.007898 0.037109
0.22570 6.98941 7.68799 0.008693 0.009656 0.002332
8.39120 5.83279 3.13791 -0.030476 0.017810 -0.023902
9.18649 1.24074 1.86707 0.035134 -0.021469 0.041227
5.94439 7.39230 9.56592 0.006845 0.008008 -0.013654
5.02469 4.60939 0.90308 -0.019755 0.017291 -0.015518
2.04667 1.03686 3.52755 -0.012546 -0.009715 -0.083843
2.25715 1.55714 1.08024 -0.001267 -0.012362 -0.000904
3.63256 3.09992 9.22801 -0.002864 0.015441 0.006895
5.48537 4.02381 6.68387 -0.015717 0.018541 0.000500
6.16570 8.26601 1.79569 0.029519 -0.019688 -0.037061
6.16307 6.55487 5.55000 0.034988 0.008373 0.010798
4.20022 0.39631 8.50144 0.016877 -0.007826 0.008177
5.03856 1.53550 0.78554 0.015651 0.015699 0.032727
8.38725 7.42933 3.43426 -0.021238 -0.048122 -0.003644
6.10280 2.32362 8.69065 -0.012428 0.010918 -0.056197
5.42621 1.29478 6.36611 0.013505 0.017977 -0.004442
0.45317 6.49475 9.26772 -0.021492 0.005793 -0.037125
1.35111 1.68217 8.82212 -0.035061 -0.001323 -0.023536
1.37901 4.39785 4.49193 -0.031114 -0.028874 0.043506
8.75336 6.98289 7.55265 -0.035450 -0.021540 0.024545
1.06890 7.84472 1.23035 -0.001659 0.000693 -0.005238
7.69887 2.59938 6.63777 0.032469 -0.014964 -0.048742
9.14559 2.67695 8.85036 -0.027126 0.058505 -0.021208
6.87723 5.29711 2.79459 0.026244 0.006382 -0.004222
4.81673 8.29377 4.12788 0.005273 -0.011727 -0.019888
5.04024 8.68229 6.79286 -0.008328 0.015256 0.037467
9.87058 8.63033 5.33187 0.070793 0.013902 0.027636
3.53057 8.78869 1.89724 0.025901 0.021749 -0.017458
5.54212 0.32355 2.99211 0.033427 0.074555 -0.010011
0.77467 5.95990 6.51290 0.000094 -0.000187 0.039024
10.02732 3.55792 6.44491 -0.025940 -0.021818 0.000219
9.02550 5.16423 4.52879 0.066611 -0.011615 0.036779
2.89458 2.76170 5.36035 -0.046050 0.030213 -0.028829
9.63536 0.66284 0.36228 0.029109 -0.000484 0.004264
3.64128 6.01116 9.22728 0.039536 0.004560 -0.009378
8.60413 8.07047 0.39281 0.000138 -0.019397 -0.021455
3.18933 0.02393 5.76577 -0.007953 -0.034697 -0.024941
1.17482 8.43811 7.47066 0.014840 0.019242 -0.008719
5.35085 3.00938 3.06996 -0.022888 0.004484 0.058830
7.60403 1.93720 1.74472 -0.000604 0.006510 0.024793
0.75186 0.97104 5.93806 0.012242 -0.014807 -0.006074
3.72793 5.02046 4.73043 -0.005544 0.102270 0.075661
6.75157 9.95324 9.57963 -0.010910 -0.018250 -0.011683
9.35251 -0.00019 3.19388 0.016653 0.000738 -0.018429
1.92087 4.20683 0.50322 0.048498 -0.013593 0.020456
9.22980 10.15782 7.84667 -0.002593 0.014966 -0.013139
3.94257 5.49318 3.35020 0.003840 -0.037917 -0.009528
7.22062 9.29951 5.24605 -0.000980 -0.034671 0.023993
9.51290 5.53113 1.68528 -0.002510 -0.018496 0.016995
2.66234 4.02387 4.87375 0.009272 -0.045040 -0.058974
2.70203 6.34515 8.99343 0.010327 -0.061162 -0.011111
9.02285 9.01519 0.32395 -0.005524 0.004630 -0.019334
3.24662 9.36902 5.14960 0.037044 -0.029674 0.011090
2.05761 8.19066 7.01218 -0.021543 0.015408 0.046100
5.08833 2.86188 4.04651 -0.008207 -0.002102 -0.035507
7.62327 2.71190 1.06615 -0.019393 0.013582 -0.036477
0.13262 1.76517 6.11699 0.004879 0.016461 -0.003536
6.92790 9.60726 8.55140 -0.020688 0.002431 -0.035401
9.59577 0.68807 4.03502 -0.012772 -0.022796 -0.021704
1.25589 4.88149 10.12692 -0.035106 0.046104 -0.041809
8.36379 0.51718 7.42012 0.020145 0.000476 -0.029434
4.11330 6.56928 3.36244 -0.003557 -0.000211 0.030714
7.60563 9.42916 6.26327 0.005889 -0.009011 -0.019242
0.29223 5.19660 2.14528 0.016548 -0.017168 -0.015845
7.61028 0.41715 9.83794 0.004731 0.001244 0.011605
0.19887 9.73562 2.98387 -0.033322 0.001387 -0.005041
1.68006 4.17133 1.57601 -0.014529 0.011542 -0.011203
8.88038 9.28884 8.41254 0.021770 0.040213 -0.022588
3.05600 5.33454 2.70047 0.029038 0.033576 0.029115
6.80331 0.09924 4.93039 -0.034676 0.041872 -0.024987
9.15204 4.69862 1.06127 -0.011208 0.035064 0.033303
3.47018 5.83232 5.30673 0.029717 -0.107993 -0.071174
-----------------------------------------------------------------------------------
total drift: 0.004598 -0.040366 0.053901
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.9244630129 eV
energy without entropy= -629.8692007981 energy(sigma->0) = -629.90604227
d Force = 0.2124953E-03[ 0.416E-05, 0.421E-03] d Energy = 0.2380412E-03-0.255E-04
d Force =-0.9275464E-02[-0.719E-02,-0.114E-01] d Ewald =-0.9275152E-02-0.312E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.3643486E-02 (-0.4985887E+00)
number of electron 378.9999640 magnetization
augmentation part 18.6613506 magnetization
free energy = -0.629920819214E+03 energy without entropy= -0.629865557292E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 2) ---------------------------------------
eigenvalue-minimisations : 4392
total energy-change (2. order) :-0.9319667E-02 (-0.1051320E-01)
number of electron 378.9999640 magnetization
augmentation part 18.6620160 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8499
0.8499
free energy = -0.629930138881E+03 energy without entropy= -0.629874841040E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 3) ---------------------------------------
eigenvalue-minimisations : 4584
total energy-change (2. order) : 0.5905878E-03 (-0.1953614E-03)
number of electron 378.9999640 magnetization
augmentation part 18.6608975 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4921
1.0030 1.9812
free energy = -0.629929548293E+03 energy without entropy= -0.629874234984E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 4) ---------------------------------------
eigenvalue-minimisations : 4432
total energy-change (2. order) : 0.2005150E-03 (-0.1962871E-03)
number of electron 378.9999640 magnetization
augmentation part 18.6597811 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2863
2.1657 0.9273 0.7661
free energy = -0.629929347778E+03 energy without entropy= -0.629874017173E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 5) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) :-0.4904417E-05 (-0.4311333E-04)
number of electron 378.9999640 magnetization
augmentation part 18.6601467 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2657
2.3354 0.8821 0.9226 0.9226
free energy = -0.629929352683E+03 energy without entropy= -0.629874015060E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 6) ---------------------------------------
eigenvalue-minimisations : 4440
total energy-change (2. order) : 0.7898798E-05 (-0.1781379E-04)
number of electron 378.9999640 magnetization
augmentation part 18.6603160 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2643
2.3307 1.0313 1.0313 0.9641 0.9641
free energy = -0.629929344784E+03 energy without entropy= -0.629873999345E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 7) ---------------------------------------
eigenvalue-minimisations : 2584
total energy-change (2. order) : 0.1531243E-05 (-0.1676394E-05)
number of electron 378.9999640 magnetization
augmentation part 18.6603160 magnetization
free energy = -0.629929343253E+03 energy without entropy= -0.629873996150E+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 -86.7503 2 -84.7455 3 -86.4794 4 -86.0850 5 -86.5095
6 -86.2744 7 -86.3446 8 -86.2546 9 -86.4709 10 -86.9975
11 -87.0616 12 -86.3098 13 -86.4702 14 -85.8630 15 -86.5775
16 -86.5512 17 -86.1823 18 -86.7630 19 -85.8426 20 -86.7755
21 -85.8446 22 -87.0864 23 -86.6539 24 -86.6273 25 -86.1776
26 -73.0799 27 -72.7686 28 -72.6078 29 -72.3046 30 -72.3136
31 -72.8877 32 -72.7958 33 -73.0330 34 -72.9089 35 -72.5804
36 -72.5428 37 -72.5200 38 -73.0063 39 -72.6828 40 -72.6791
41 -72.9441 42 -72.1408 43 -72.6518 44 -72.5413 45 -72.5165
46 -72.6895 47 -73.1037 48 -73.3281 49 -72.1586 50 -72.7608
51 -72.8964 52 -72.7740 53 -72.7555 54 -72.8357 55 -73.0407
56 -72.9068 57 -65.3742 58 -64.9095 59 -65.0831 60 -64.7592
61 -64.7364 62 -65.2101 63 -64.5969 64 -64.8134 65 -49.9623
66 -50.1460 67 -49.9684 68 -49.9375 69 -50.8721 70 -49.9730
71 -50.1604 72 -30.4485 73 -36.2168 74 -35.6717 75 -36.0837
76 -35.8087 77 -35.6782 78 -36.0361 79 -35.4921 80 -34.4793
81 -34.3644 82 -34.1918 83 -34.3409 84 -34.1693 85 -34.4206
86 -34.2944 87 -34.3598 88 -34.4147 89 -34.3075 90 -34.2419
91 -34.0045 92 -34.2378 93 -34.1664 94 -35.5064
E-fermi : 4.5341 XC(G=0): -9.0595 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2917 2.00000
2 -18.1548 2.00000
3 -18.0266 2.00000
4 -17.7347 2.00000
5 -17.6351 2.00000
6 -17.6028 2.00000
7 -17.4601 2.00000
8 -17.3892 2.00000
9 -17.3191 2.00000
10 -17.2453 2.00000
11 -17.1745 2.00000
12 -17.0707 2.00000
13 -17.0291 2.00000
14 -16.9606 2.00000
15 -16.8747 2.00000
16 -16.8180 2.00000
17 -16.7601 2.00000
18 -16.7504 2.00000
19 -16.6963 2.00000
20 -16.6270 2.00000
21 -16.5872 2.00000
22 -16.5695 2.00000
23 -16.5236 2.00000
24 -16.4184 2.00000
25 -16.3760 2.00000
26 -16.3210 2.00000
27 -16.2642 2.00000
28 -16.2487 2.00000
29 -16.2180 2.00000
30 -16.1057 2.00000
31 -15.8743 2.00000
32 -13.9264 2.00000
33 -13.5236 2.00000
34 -13.4213 2.00000
35 -13.2642 2.00000
36 -13.0102 2.00000
37 -12.9294 2.00000
38 -12.6865 2.00000
39 -12.6155 2.00000
40 -9.9953 2.00000
41 -9.9481 2.00000
42 -9.6489 2.00000
43 -9.4923 2.00000
44 -9.2409 2.00000
45 -9.1247 2.00000
46 -8.5390 2.00000
47 -7.5734 2.00000
48 -7.3193 2.00000
49 -7.0599 2.00000
50 -6.8420 2.00000
51 -6.7362 2.00000
52 -6.6588 2.00000
53 -6.6224 2.00000
54 -6.4991 2.00000
55 -6.3559 2.00000
56 -6.2728 2.00000
57 -6.0587 2.00000
58 -5.8208 2.00000
59 -5.7476 2.00000
60 -5.6113 2.00000
61 -5.5110 2.00000
62 -5.4385 2.00000
63 -5.2122 2.00000
64 -4.9979 2.00000
65 -4.9272 2.00000
66 -4.8876 2.00000
67 -4.7940 2.00000
68 -4.7479 2.00000
69 -4.6365 2.00000
70 -4.5028 2.00000
71 -4.4924 2.00000
72 -4.4448 2.00000
73 -4.3361 2.00000
74 -4.2766 2.00000
75 -4.1607 2.00000
76 -4.1288 2.00000
77 -4.0107 2.00000
78 -3.8962 2.00000
79 -3.8602 2.00000
80 -3.8096 2.00000
81 -3.7684 2.00000
82 -3.6841 2.00000
83 -3.6408 2.00000
84 -3.5804 2.00000
85 -3.5402 2.00000
86 -3.5074 2.00000
87 -3.4345 2.00000
88 -3.3860 2.00000
89 -3.3449 2.00000
90 -3.2928 2.00000
91 -3.1883 2.00000
92 -3.1078 2.00000
93 -3.0893 2.00000
94 -2.9566 2.00000
95 -2.9204 2.00000
96 -2.8767 2.00000
97 -2.7673 2.00000
98 -2.7586 2.00000
99 -2.6801 2.00000
100 -2.6557 2.00000
101 -2.5904 2.00000
102 -2.5212 2.00000
103 -2.4777 2.00000
104 -2.4528 2.00000
105 -2.3840 2.00000
106 -2.2989 2.00000
107 -2.2254 2.00000
108 -2.1804 2.00000
109 -2.1400 2.00000
110 -2.0776 2.00000
111 -2.0416 2.00000
112 -1.9139 2.00000
113 -1.8948 2.00000
114 -1.8265 2.00000
115 -1.7773 2.00000
116 -1.7078 2.00000
117 -1.6644 2.00000
118 -1.6203 2.00000
119 -1.5816 2.00000
120 -1.5067 2.00000
121 -1.4629 2.00000
122 -1.4364 2.00000
123 -1.3797 2.00000
124 -1.3105 2.00000
125 -1.2813 2.00000
126 -1.2535 2.00000
127 -1.2318 2.00000
128 -1.1812 2.00000
129 -1.1005 2.00000
130 -1.0403 2.00000
131 -1.0159 2.00000
132 -1.0093 2.00000
133 -0.9918 2.00000
134 -0.9099 2.00000
135 -0.8376 2.00000
136 -0.7984 2.00000
137 -0.7555 2.00000
138 -0.7427 2.00000
139 -0.6857 2.00000
140 -0.6499 2.00000
141 -0.6358 2.00000
142 -0.5601 2.00000
143 -0.5115 2.00000
144 -0.4925 2.00000
145 -0.4693 2.00000
146 -0.4397 2.00000
147 -0.4078 2.00000
148 -0.3548 2.00000
149 -0.3366 2.00000
150 -0.3040 2.00000
151 -0.2845 2.00000
152 -0.2618 2.00000
153 -0.2433 2.00000
154 -0.1763 2.00000
155 -0.1086 2.00000
156 0.0003 2.00000
157 0.0054 2.00000
158 0.0299 2.00000
159 0.0912 2.00000
160 0.1556 2.00000
161 0.1835 2.00000
162 0.2271 2.00000
163 0.2495 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
18.804 26.238 0.012 0.013 -0.002 0.022 0.026 -0.004
26.238 36.614 0.016 0.019 -0.003 0.031 0.036 -0.006
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0.026 0.036 -0.004 7.877 0.005 -0.008 14.696 0.009
-0.004 -0.006 -0.002 0.005 7.885 -0.003 0.009 14.709
total augmentation occupancy for first ion, spin component: 1
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0.237 -0.159 1.704 -0.066 4.859 -0.607 -0.073 -1.486
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-0.133 0.092 -0.608 -0.071 -1.486 0.216 0.049 0.474
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4181.98433 -4098.58876 -3687.28774 343.82571 -384.31816 218.36140
Hartree 2614.12666 2577.84065 2848.44346 -0.77123 -254.30993 52.86032
E(xc) -1641.75487 -1641.34047 -1641.69745 0.28651 -0.50396 0.58911
Local -3698.86582 -3695.40512 -4382.07342 -315.49010 629.02591 -244.63070
n-local -103.62664 -100.79591 -98.05790 14.32191 -2.19292 -1.00382
augment 90.31694 88.88299 86.09326 -2.94547 -0.60697 -1.07387
Kinetic 6448.51912 6395.45045 6398.77699 -49.59016 10.45555 -33.65826
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.1087229 3.4214998 1.5748570 -10.3628325 -2.4504804 -8.5558186
in kB 6.2767713 5.2269216 2.4058614 -15.8309850 -3.7435246 -13.0704646
external PRESSURE = 4.6365181 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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-.217E+02 -.784E+01 -.510E+02 0.199E+02 0.881E+01 0.453E+02 0.179E+01 -.987E+00 0.567E+01 -.209E-02 0.487E-03 -.194E-02
-.731E+02 -.658E+02 -.615E+02 0.729E+02 0.595E+02 0.696E+02 0.320E+00 0.629E+01 -.817E+01 -.204E-02 -.252E-02 0.246E-03
0.306E+02 -.654E+01 0.187E+02 -.283E+02 0.275E+01 -.192E+02 -.234E+01 0.380E+01 0.490E+00 0.282E-02 -.427E-03 0.381E-03
-.237E+02 -.476E+02 -.649E+02 0.424E+02 0.354E+02 0.734E+02 -.187E+02 0.122E+02 -.842E+01 -.748E-03 0.669E-04 -.409E-02
-.596E+01 0.273E+02 -.230E+01 0.275E+01 -.278E+02 0.514E+01 0.321E+01 0.471E+00 -.284E+01 -.186E-02 0.380E-03 -.938E-04
0.149E+02 -.269E+02 0.182E+02 -.204E+02 0.249E+02 -.206E+02 0.549E+01 0.199E+01 0.234E+01 0.103E-02 -.137E-02 -.211E-02
0.605E+02 -.575E+02 -.367E+02 -.605E+02 0.568E+02 0.363E+02 0.449E-01 0.630E+00 0.322E+00 0.296E-02 -.163E-02 0.507E-02
0.543E+01 0.210E+02 0.368E+01 -.292E+01 -.215E+02 -.479E+01 -.255E+01 0.487E+00 0.111E+01 0.195E-03 0.196E-02 -.162E-02
0.346E+02 -.458E+02 0.694E+02 -.319E+02 0.463E+02 -.737E+02 -.266E+01 -.506E+00 0.429E+01 -.164E-02 -.120E-02 -.146E-02
-.309E+02 -.354E+02 0.168E+01 0.318E+02 0.341E+02 -.395E+01 -.954E+00 0.134E+01 0.228E+01 0.627E-04 0.802E-04 0.139E-03
-.123E+02 0.520E+02 0.183E+02 0.106E+02 -.497E+02 -.181E+02 0.174E+01 -.233E+01 -.103E+00 0.163E-02 0.512E-03 0.221E-03
-.200E+02 -.353E+02 0.174E+00 0.219E+02 0.374E+02 -.365E+00 -.196E+01 -.214E+01 0.173E+00 0.172E-03 -.912E-03 -.151E-02
0.450E+02 -.260E+02 0.174E+02 -.515E+02 0.282E+02 -.189E+02 0.649E+01 -.227E+01 0.154E+01 0.123E-03 -.345E-04 0.265E-03
-.276E+02 -.377E+02 -.464E+00 0.304E+02 0.438E+02 0.387E-01 -.276E+01 -.614E+01 0.406E+00 0.330E-04 0.149E-03 0.245E-03
0.161E+02 0.585E+02 0.350E+02 -.157E+02 -.642E+02 -.392E+02 -.409E+00 0.560E+01 0.428E+01 0.187E-04 0.309E-03 -.124E-03
-.636E+02 0.218E+02 0.193E+02 0.697E+02 -.233E+02 -.223E+02 -.607E+01 0.151E+01 0.297E+01 0.436E-03 0.282E-03 0.334E-04
0.499E+01 0.850E+01 -.545E+02 -.692E+01 -.954E+01 0.613E+02 0.191E+01 0.103E+01 -.679E+01 -.638E-03 -.638E-04 -.448E-03
-.148E+02 -.609E+02 0.316E+02 0.149E+02 0.660E+02 -.361E+02 -.184E+00 -.516E+01 0.453E+01 -.199E-03 -.184E-03 0.958E-04
0.361E+02 -.333E+02 0.348E+01 -.402E+02 0.389E+02 -.224E+01 0.411E+01 -.558E+01 -.125E+01 0.632E-03 -.533E-03 0.197E-03
-.938E+01 0.203E+02 0.404E+02 0.103E+02 -.220E+02 -.454E+02 -.896E+00 0.167E+01 0.498E+01 -.321E-03 0.162E-03 0.252E-04
0.214E+01 -.386E+02 -.219E+02 -.910E+00 0.417E+02 0.258E+02 -.124E+01 -.315E+01 -.392E+01 0.294E-03 -.388E-03 -.250E-03
0.261E+02 -.185E+02 0.129E+02 -.296E+02 0.220E+02 -.157E+02 0.350E+01 -.344E+01 0.277E+01 0.238E-03 0.908E-04 0.334E-03
0.308E+02 -.100E+02 0.211E+02 -.351E+02 0.127E+02 -.233E+02 0.429E+01 -.262E+01 0.214E+01 0.467E-03 -.481E-03 0.203E-03
0.114E+02 -.328E+02 0.852E+01 -.105E+02 0.384E+02 -.837E+01 -.899E+00 -.566E+01 -.132E+00 -.241E-03 -.758E-04 -.282E-03
-.142E+02 -.754E+01 -.369E+02 0.161E+02 0.817E+01 0.419E+02 -.194E+01 -.637E+00 -.502E+01 0.150E-03 0.127E-03 0.223E-03
-.365E+02 0.175E+02 -.150E+02 0.412E+02 -.192E+02 0.173E+02 -.462E+01 0.170E+01 -.226E+01 0.462E-03 -.139E-03 -.109E-03
-.285E+02 -.198E+02 -.106E+02 0.328E+02 0.229E+02 0.119E+02 -.431E+01 -.315E+01 -.134E+01 -.282E-04 -.165E-04 0.129E-03
-.368E+02 0.187E+02 0.114E+02 0.414E+02 -.207E+02 -.123E+02 -.460E+01 0.195E+01 0.894E+00 -.327E-05 0.838E-04 -.120E-03
0.172E+02 -.101E+02 -.421E+02 -.184E+02 0.101E+02 0.473E+02 0.112E+01 0.858E-01 -.514E+01 0.543E-03 -.576E-04 0.766E-04
0.115E+02 0.330E+02 -.179E+02 -.133E+02 -.374E+02 0.207E+02 0.181E+01 0.442E+01 -.281E+01 -.600E-05 0.294E-03 -.631E-04
0.444E+02 -.627E+01 0.319E+02 -.486E+02 0.558E+01 -.349E+02 0.424E+01 0.707E+00 0.306E+01 -.723E-04 -.299E-03 -.195E-03
-.146E+01 -.470E+02 0.151E+02 -.647E+00 0.520E+02 -.167E+02 0.210E+01 -.490E+01 0.159E+01 -.269E-03 -.414E-04 -.151E-03
0.143E+02 0.394E+02 0.237E+02 -.161E+02 -.434E+02 -.268E+02 0.175E+01 0.405E+01 0.311E+01 0.470E-03 0.109E-03 0.319E-03
0.216E+02 -.588E+02 -.459E+02 -.231E+02 0.643E+02 0.499E+02 0.158E+01 -.549E+01 -.399E+01 -.226E-04 -.647E-04 -.432E-03
-----------------------------------------------------------------------------------------------
0.494E+02 -.128E+03 -.272E+02 -.462E-13 -.284E-13 0.995E-13 -.494E+02 0.128E+03 0.272E+02 -.119E-01 0.226E-02 -.470E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.03597 6.62694 8.49379 0.024162 -0.012405 0.012765
7.97055 5.59937 8.32514 0.034786 0.016724 0.023957
3.66680 4.54260 -0.02651 0.000248 -0.013898 0.016183
2.07067 8.17295 2.51594 -0.023875 0.000924 0.018746
6.89345 8.36799 0.32245 -0.000674 -0.036670 -0.005747
6.22151 5.50586 6.83549 -0.032877 0.006722 -0.016628
2.20789 1.26696 5.13747 -0.005177 0.016587 -0.012908
5.38835 4.63935 2.53411 0.014010 -0.040848 0.043863
5.41937 1.03167 9.45366 0.011609 0.040043 0.011371
0.15846 4.84214 5.47344 0.029024 0.009212 0.006325
4.43527 0.08403 6.90389 -0.013539 0.015660 -0.005927
2.21994 2.52734 9.91674 0.014756 -0.030844 -0.023501
9.93233 1.24627 9.00605 -0.053232 0.021419 -0.001957
8.66026 8.81445 4.23162 -0.011888 -0.046587 -0.033266
5.91249 1.68630 2.16886 0.003413 0.005892 -0.020914
9.94214 6.98537 0.58536 0.023785 0.045411 -0.020154
8.75698 3.56604 7.50939 -0.043280 0.057067 0.007504
6.13547 2.57375 7.08395 0.000311 0.019178 -0.003589
1.35581 2.05273 2.39713 0.057636 -0.040925 0.012006
5.83660 8.14883 5.40818 0.012746 -0.045777 0.031226
0.25158 9.61047 6.56404 -0.007166 -0.022195 0.002427
4.98073 8.98816 2.64003 0.039062 0.035586 0.044931
0.22447 6.99227 7.68908 -0.023083 0.020672 0.001555
8.39333 5.83312 3.13758 -0.017930 -0.010296 0.007231
9.18733 1.23802 1.86568 -0.015934 0.012845 0.032928
5.94298 7.39182 9.56625 -0.008404 -0.002104 -0.017827
5.02718 4.60883 0.90160 -0.007093 0.027106 0.024413
2.05065 1.02644 3.52396 -0.025492 0.003232 -0.056999
2.25741 1.55021 1.07595 -0.015253 -0.012293 0.035638
3.63062 3.10272 9.22734 -0.020855 -0.010270 0.005206
5.48398 4.02487 6.68531 -0.010340 0.014514 0.001653
6.16624 8.26693 1.79375 0.004277 -0.012318 0.005090
6.16354 6.55395 5.55349 0.019978 0.048594 0.011927
4.19805 0.39648 8.50110 0.007049 -0.011873 0.003077
5.03870 1.53689 0.78470 0.006542 0.006404 0.016675
8.38777 7.42750 3.43653 0.002528 0.069351 0.042595
6.09982 2.32395 8.68874 -0.015326 -0.012002 -0.016162
5.42538 1.29462 6.36635 0.002650 -0.000446 -0.021904
0.45112 6.49277 9.26728 -0.002180 0.003022 -0.016982
1.34662 1.68695 8.82084 0.037606 0.026118 -0.008145
1.37664 4.39508 4.49414 -0.002043 -0.007160 0.024639
8.75070 6.98600 7.55532 -0.006153 -0.024822 0.020462
1.06988 7.84926 1.22777 -0.029741 -0.022471 -0.018904
7.69849 2.60186 6.63625 0.015158 0.000448 -0.016985
9.14125 2.67990 8.85396 -0.008407 0.016388 -0.024374
6.88008 5.29782 2.79504 -0.008739 -0.005712 -0.015483
4.81779 8.29257 4.12570 0.014572 -0.016379 0.011785
5.04168 8.68208 6.79431 -0.016919 0.022422 0.030486
9.87277 8.63414 5.33347 0.042026 -0.015218 -0.015623
3.53077 8.78913 1.89724 0.009035 0.017894 -0.025595
5.54236 0.32488 2.99170 0.012866 0.012367 -0.007664
0.77223 5.96223 6.51420 0.003297 0.000864 0.020116
10.02875 3.55986 6.44975 -0.046974 -0.022776 0.012606
9.02758 5.16265 4.52830 0.023957 0.001641 0.012467
2.89545 2.75996 5.35222 -0.029670 0.002452 -0.028974
9.63387 0.66238 0.35998 0.030672 -0.012837 0.015791
3.63833 6.01238 9.23313 0.015420 0.003454 0.001961
8.60378 8.07077 0.38951 -0.008778 0.006153 -0.009630
3.19034 0.01997 5.76389 0.016617 -0.032756 -0.000415
1.17252 8.44293 7.47517 -0.037130 0.015881 -0.009299
5.35255 3.01049 3.06935 -0.001809 -0.011274 -0.002636
7.60348 1.93594 1.74508 0.066437 0.026993 -0.012924
0.75415 0.97292 5.93668 0.004818 0.006342 -0.008992
3.72877 5.02061 4.72795 -0.024715 -0.044806 0.020224
6.74994 9.95379 9.57824 0.002468 -0.025288 -0.005694
9.35194 -0.00185 3.19172 0.006806 -0.015989 -0.007340
1.92427 4.20404 0.51154 -0.001620 0.002299 0.004614
9.22856 0.00301 7.84366 -0.035693 0.021261 -0.002407
3.94315 5.49110 3.34811 0.023841 0.015546 0.001768
7.22052 9.29997 5.24671 -0.007477 -0.017689 0.008185
9.51343 5.53278 1.68497 0.016519 0.004537 0.016980
2.66226 4.02322 4.86860 0.010057 -0.040415 -0.020030
2.69800 6.33319 8.98547 0.011623 -0.057636 -0.012186
9.02073 9.01695 0.32084 -0.008718 -0.022620 -0.019910
3.25182 9.36578 5.14684 0.033075 -0.020460 0.015542
2.05992 8.19804 7.02541 -0.011137 0.016434 0.033191
5.08581 2.86080 4.04320 -0.020198 -0.003928 0.011117
7.62353 2.71155 1.06603 -0.019025 -0.015452 -0.012526
0.14304 1.77142 6.12563 0.009385 0.016944 -0.012891
6.92716 9.60922 8.54963 -0.017821 0.002564 -0.032265
9.60084 0.68557 4.03123 -0.010889 -0.009675 -0.007544
1.25464 4.87907 10.13940 -0.011955 0.028461 -0.025504
8.36212 0.52064 7.41689 0.017141 0.018616 -0.033759
4.10875 6.56800 3.36078 0.004743 0.004543 0.018848
7.60606 9.42738 6.26422 -0.004760 -0.001426 -0.024633
0.29357 5.19868 2.14181 0.035723 -0.024269 0.002740
7.60778 0.41900 9.83893 -0.008634 -0.012015 0.002657
0.19487 9.73029 2.97851 -0.001345 -0.008832 -0.010916
1.68774 4.16406 1.58508 -0.022281 0.015875 -0.003321
8.87790 9.29442 8.40807 0.022340 0.017667 -0.006805
3.05847 5.33052 2.69818 0.005707 0.024817 0.012025
6.80300 0.10071 4.92995 -0.014220 0.007317 -0.006135
9.15399 4.70122 1.06080 -0.028309 0.011670 0.012504
3.47433 5.82970 5.30385 -0.001723 -0.010475 -0.006023
-----------------------------------------------------------------------------------
total drift: 0.004688 -0.029161 0.050600
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.9293432527 eV
energy without entropy= -629.8739961496 energy(sigma->0) = -629.91089422
d Force = 0.4734699E-02[ 0.222E-02, 0.725E-02] d Energy = 0.4880240E-02-0.146E-03
d Force = 0.2741348E+00[ 0.312E+00, 0.236E+00] d Ewald = 0.2741352E+00-0.443E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.004880 1 .order -0.004735 -0.007250 -0.002220
(g-gl).g = 0.120E-01 g.g = 0.116E-01 gl.gl = 0.132E-01
g(Force) = 0.116E-01 g(Stress)= 0.000E+00 ortho = 0.283E-04
gamma = 0.91501
trial = 0.62281
opt step = 0.84522 (harmonic = 0.89762) maximal distance =0.01795498
next E = -629.929746 (d E = -0.00528)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.5691351E-03 (-0.6369619E-01)
number of electron 378.9999643 magnetization
augmentation part 18.6604258 magnetization
free energy = -0.629928775649E+03 energy without entropy= -0.629873424894E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 2) ---------------------------------------
eigenvalue-minimisations : 4392
total energy-change (2. order) :-0.1189453E-02 (-0.1342209E-02)
number of electron 378.9999643 magnetization
augmentation part 18.6604358 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8516
0.8516
free energy = -0.629929965102E+03 energy without entropy= -0.629874602581E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 3) ---------------------------------------
eigenvalue-minimisations : 4584
total energy-change (2. order) : 0.7560100E-04 (-0.2502298E-04)
number of electron 378.9999642 magnetization
augmentation part 18.6601614 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4935
1.0034 1.9836
free energy = -0.629929889501E+03 energy without entropy= -0.629874521442E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 4) ---------------------------------------
eigenvalue-minimisations : 4432
total energy-change (2. order) : 0.2626341E-04 (-0.2396743E-04)
number of electron 378.9999642 magnetization
augmentation part 18.6598740 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2916
2.1689 0.9309 0.7752
free energy = -0.629929863237E+03 energy without entropy= -0.629874488582E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 5) ---------------------------------------
eigenvalue-minimisations : 3976
total energy-change (2. order) :-0.1165281E-05 (-0.5383549E-05)
number of electron 378.9999642 magnetization
augmentation part 18.6598740 magnetization
free energy = -0.629929864402E+03 energy without entropy= -0.629874487222E+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 -86.7501 2 -84.7437 3 -86.4789 4 -86.0854 5 -86.5089
6 -86.2726 7 -86.3461 8 -86.2547 9 -86.4719 10 -86.9950
11 -87.0640 12 -86.3137 13 -86.4704 14 -85.8674 15 -86.5752
16 -86.5514 17 -86.1802 18 -86.7608 19 -85.8460 20 -86.7777
21 -85.8432 22 -87.0880 23 -86.6521 24 -86.6246 25 -86.1807
26 -73.0815 27 -72.7662 28 -72.6055 29 -72.3057 30 -72.3155
31 -72.8837 32 -72.7978 33 -73.0303 34 -72.9116 35 -72.5809
36 -72.5427 37 -72.5195 38 -73.0082 39 -72.6817 40 -72.6827
41 -72.9435 42 -72.1362 43 -72.6517 44 -72.5364 45 -72.5105
46 -72.6895 47 -73.1066 48 -73.3295 49 -72.1644 50 -72.7611
51 -72.8969 52 -72.7734 53 -72.7532 54 -72.8341 55 -73.0413
56 -72.9094 57 -65.3766 58 -64.9079 59 -65.0834 60 -64.7560
61 -64.7329 62 -65.2096 63 -64.5974 64 -64.8133 65 -49.9635
66 -50.1476 67 -49.9718 68 -49.9366 69 -50.8717 70 -49.9754
71 -50.1595 72 -30.4483 73 -36.2186 74 -35.6679 75 -36.0831
76 -35.8072 77 -35.6786 78 -36.0318 79 -35.4887 80 -34.4799
81 -34.3686 82 -34.1929 83 -34.3415 84 -34.1695 85 -34.4210
86 -34.2968 87 -34.3590 88 -34.4219 89 -34.3112 90 -34.2449
91 -34.0099 92 -34.2351 93 -34.1698 94 -35.5174
E-fermi : 4.5314 XC(G=0): -9.0595 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2919 2.00000
2 -18.1540 2.00000
3 -18.0270 2.00000
4 -17.7349 2.00000
5 -17.6339 2.00000
6 -17.6040 2.00000
7 -17.4585 2.00000
8 -17.3920 2.00000
9 -17.3180 2.00000
10 -17.2433 2.00000
11 -17.1745 2.00000
12 -17.0707 2.00000
13 -17.0277 2.00000
14 -16.9600 2.00000
15 -16.8750 2.00000
16 -16.8179 2.00000
17 -16.7602 2.00000
18 -16.7501 2.00000
19 -16.6972 2.00000
20 -16.6281 2.00000
21 -16.5872 2.00000
22 -16.5698 2.00000
23 -16.5239 2.00000
24 -16.4174 2.00000
25 -16.3753 2.00000
26 -16.3202 2.00000
27 -16.2635 2.00000
28 -16.2466 2.00000
29 -16.2197 2.00000
30 -16.1053 2.00000
31 -15.8697 2.00000
32 -13.9312 2.00000
33 -13.5230 2.00000
34 -13.4246 2.00000
35 -13.2624 2.00000
36 -13.0066 2.00000
37 -12.9256 2.00000
38 -12.6838 2.00000
39 -12.6148 2.00000
40 -9.9979 2.00000
41 -9.9507 2.00000
42 -9.6520 2.00000
43 -9.4936 2.00000
44 -9.2437 2.00000
45 -9.1275 2.00000
46 -8.5406 2.00000
47 -7.5738 2.00000
48 -7.3188 2.00000
49 -7.0603 2.00000
50 -6.8421 2.00000
51 -6.7358 2.00000
52 -6.6600 2.00000
53 -6.6223 2.00000
54 -6.4991 2.00000
55 -6.3546 2.00000
56 -6.2723 2.00000
57 -6.0573 2.00000
58 -5.8220 2.00000
59 -5.7464 2.00000
60 -5.6111 2.00000
61 -5.5114 2.00000
62 -5.4385 2.00000
63 -5.2123 2.00000
64 -4.9979 2.00000
65 -4.9266 2.00000
66 -4.8878 2.00000
67 -4.7938 2.00000
68 -4.7475 2.00000
69 -4.6364 2.00000
70 -4.5027 2.00000
71 -4.4928 2.00000
72 -4.4448 2.00000
73 -4.3370 2.00000
74 -4.2778 2.00000
75 -4.1599 2.00000
76 -4.1286 2.00000
77 -4.0096 2.00000
78 -3.8955 2.00000
79 -3.8603 2.00000
80 -3.8099 2.00000
81 -3.7678 2.00000
82 -3.6826 2.00000
83 -3.6401 2.00000
84 -3.5805 2.00000
85 -3.5402 2.00000
86 -3.5074 2.00000
87 -3.4348 2.00000
88 -3.3863 2.00000
89 -3.3445 2.00000
90 -3.2929 2.00000
91 -3.1883 2.00000
92 -3.1084 2.00000
93 -3.0900 2.00000
94 -2.9557 2.00000
95 -2.9211 2.00000
96 -2.8770 2.00000
97 -2.7669 2.00000
98 -2.7607 2.00000
99 -2.6804 2.00000
100 -2.6563 2.00000
101 -2.5898 2.00000
102 -2.5195 2.00000
103 -2.4774 2.00000
104 -2.4539 2.00000
105 -2.3836 2.00000
106 -2.2999 2.00000
107 -2.2249 2.00000
108 -2.1800 2.00000
109 -2.1411 2.00000
110 -2.0780 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 -4182.91464 -4098.75516 -3686.30748 344.42529 -383.79653 217.87530
Hartree 2613.42899 2577.94116 2848.91620 -0.67687 -254.14053 52.58420
E(xc) -1641.75496 -1641.33684 -1641.69761 0.28667 -0.50183 0.59008
Local -3697.23318 -3695.41180 -4383.46178 -316.05913 628.43100 -243.83996
n-local -103.61285 -100.84965 -98.01522 14.36680 -2.20561 -1.01109
augment 90.31153 88.87781 86.08497 -2.95154 -0.60731 -1.07390
Kinetic 6448.49531 6395.47523 6398.77513 -49.75395 10.37502 -33.71149
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.0978656 3.3184261 1.6718686 -10.3627322 -2.4457866 -8.5868539
in kB 6.2601851 5.0694589 2.5540630 -15.8308317 -3.7363540 -13.1178764
external PRESSURE = 4.6279023 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.380E+02 0.663E+02 0.388E+02 -.527E+02 -.722E+02 -.330E+02 0.147E+02 0.589E+01 -.586E+01 0.401E-02 0.984E-03 -.209E-02
-.508E+02 -.110E+01 -.693E+02 0.711E+02 -.294E+01 0.848E+02 -.204E+02 0.404E+01 -.156E+02 0.638E-04 -.253E-02 -.885E-02
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0.463E+02 -.652E+02 0.244E+02 -.419E+02 0.669E+02 -.185E+02 -.434E+01 -.174E+01 -.595E+01 -.194E-02 0.857E-03 0.483E-02
-.128E+02 0.437E+02 -.768E+01 0.937E+01 -.523E+02 0.819E+01 0.338E+01 0.861E+01 -.512E+00 0.328E-03 0.609E-03 -.104E-02
0.529E+02 0.600E+02 -.218E+01 -.574E+02 -.568E+02 0.785E+01 0.454E+01 -.319E+01 -.566E+01 -.244E-03 -.338E-02 -.300E-02
-.113E+03 -.822E+01 -.724E+02 0.112E+03 0.176E+02 0.896E+02 0.829E+00 -.939E+01 -.172E+02 -.100E-02 0.469E-02 0.312E-02
-.218E+02 -.788E+01 -.510E+02 0.201E+02 0.886E+01 0.453E+02 0.174E+01 -.100E+01 0.567E+01 -.173E-02 0.262E-03 -.236E-02
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0.307E+02 -.670E+01 0.189E+02 -.284E+02 0.290E+01 -.195E+02 -.228E+01 0.382E+01 0.565E+00 0.216E-02 -.156E-02 0.247E-03
-.235E+02 -.475E+02 -.651E+02 0.422E+02 0.352E+02 0.735E+02 -.187E+02 0.122E+02 -.843E+01 -.102E-03 0.617E-03 -.548E-02
-.600E+01 0.273E+02 -.229E+01 0.280E+01 -.278E+02 0.513E+01 0.321E+01 0.477E+00 -.284E+01 -.191E-02 -.161E-04 -.210E-03
0.151E+02 -.269E+02 0.181E+02 -.206E+02 0.249E+02 -.205E+02 0.551E+01 0.197E+01 0.234E+01 0.150E-02 -.116E-02 -.236E-02
0.606E+02 -.575E+02 -.367E+02 -.606E+02 0.569E+02 0.364E+02 0.254E-01 0.628E+00 0.318E+00 0.305E-02 -.158E-02 0.558E-02
0.548E+01 0.209E+02 0.376E+01 -.298E+01 -.214E+02 -.487E+01 -.255E+01 0.481E+00 0.111E+01 0.126E-03 0.149E-02 -.150E-02
0.345E+02 -.458E+02 0.693E+02 -.318E+02 0.463E+02 -.736E+02 -.267E+01 -.494E+00 0.429E+01 -.141E-02 -.727E-03 -.273E-02
-.309E+02 -.354E+02 0.177E+01 0.318E+02 0.341E+02 -.405E+01 -.947E+00 0.134E+01 0.228E+01 0.105E-03 0.609E-03 0.770E-03
-.123E+02 0.520E+02 0.181E+02 0.106E+02 -.497E+02 -.180E+02 0.175E+01 -.232E+01 -.110E+00 0.118E-02 0.514E-03 0.183E-03
-.200E+02 -.354E+02 0.330E+00 0.219E+02 0.375E+02 -.500E+00 -.196E+01 -.215E+01 0.167E+00 0.278E-03 0.543E-03 -.218E-02
0.450E+02 -.257E+02 0.177E+02 -.515E+02 0.279E+02 -.193E+02 0.649E+01 -.223E+01 0.158E+01 0.611E-03 0.597E-04 0.503E-03
-.276E+02 -.377E+02 -.474E+00 0.303E+02 0.438E+02 0.486E-01 -.275E+01 -.613E+01 0.405E+00 0.368E-03 0.592E-03 0.226E-03
0.161E+02 0.585E+02 0.349E+02 -.156E+02 -.641E+02 -.392E+02 -.418E+00 0.560E+01 0.428E+01 -.178E-03 0.601E-03 -.409E-04
-.637E+02 0.218E+02 0.192E+02 0.698E+02 -.233E+02 -.221E+02 -.609E+01 0.150E+01 0.295E+01 0.123E-03 0.448E-03 0.167E-03
0.508E+01 0.854E+01 -.545E+02 -.703E+01 -.958E+01 0.614E+02 0.192E+01 0.104E+01 -.680E+01 -.490E-03 -.162E-03 -.305E-03
-.148E+02 -.609E+02 0.315E+02 0.149E+02 0.660E+02 -.361E+02 -.186E+00 -.515E+01 0.452E+01 -.181E-03 -.800E-04 -.237E-04
0.359E+02 -.333E+02 0.327E+01 -.399E+02 0.389E+02 -.201E+01 0.409E+01 -.559E+01 -.127E+01 0.205E-03 -.385E-03 0.228E-03
-.940E+01 0.203E+02 0.404E+02 0.103E+02 -.219E+02 -.454E+02 -.897E+00 0.167E+01 0.498E+01 -.283E-03 -.408E-05 -.157E-03
0.207E+01 -.386E+02 -.219E+02 -.830E+00 0.418E+02 0.258E+02 -.125E+01 -.316E+01 -.392E+01 0.283E-03 -.575E-03 -.526E-03
0.261E+02 -.185E+02 0.128E+02 -.297E+02 0.220E+02 -.156E+02 0.350E+01 -.344E+01 0.276E+01 0.285E-03 0.527E-04 0.357E-03
0.309E+02 -.100E+02 0.212E+02 -.351E+02 0.127E+02 -.233E+02 0.429E+01 -.262E+01 0.214E+01 0.726E-03 -.760E-03 0.396E-03
0.115E+02 -.328E+02 0.849E+01 -.106E+02 0.385E+02 -.834E+01 -.889E+00 -.566E+01 -.134E+00 -.314E-03 -.364E-03 -.465E-03
-.142E+02 -.750E+01 -.368E+02 0.161E+02 0.813E+01 0.418E+02 -.194E+01 -.632E+00 -.502E+01 0.293E-03 0.169E-03 0.622E-03
-.365E+02 0.175E+02 -.150E+02 0.412E+02 -.192E+02 0.173E+02 -.463E+01 0.171E+01 -.226E+01 0.321E-03 -.755E-04 -.152E-03
-.285E+02 -.198E+02 -.106E+02 0.327E+02 0.229E+02 0.120E+02 -.430E+01 -.315E+01 -.134E+01 0.232E-03 0.585E-04 0.139E-03
-.368E+02 0.188E+02 0.114E+02 0.414E+02 -.207E+02 -.123E+02 -.460E+01 0.196E+01 0.902E+00 0.630E-04 0.389E-03 -.106E-03
0.172E+02 -.101E+02 -.422E+02 -.184E+02 0.100E+02 0.473E+02 0.111E+01 0.934E-01 -.514E+01 0.522E-03 -.991E-05 -.183E-03
0.116E+02 0.330E+02 -.179E+02 -.134E+02 -.374E+02 0.207E+02 0.181E+01 0.442E+01 -.280E+01 0.157E-03 0.403E-03 -.268E-03
0.444E+02 -.625E+01 0.318E+02 -.486E+02 0.556E+01 -.349E+02 0.424E+01 0.710E+00 0.306E+01 0.154E-03 -.130E-03 -.199E-03
-.148E+01 -.470E+02 0.151E+02 -.617E+00 0.519E+02 -.167E+02 0.209E+01 -.489E+01 0.159E+01 -.353E-03 0.275E-03 -.127E-03
0.143E+02 0.394E+02 0.237E+02 -.161E+02 -.435E+02 -.268E+02 0.175E+01 0.405E+01 0.311E+01 0.327E-03 0.125E-03 0.262E-03
0.216E+02 -.589E+02 -.460E+02 -.232E+02 0.644E+02 0.500E+02 0.158E+01 -.551E+01 -.401E+01 -.123E-03 0.516E-03 -.147E-03
-----------------------------------------------------------------------------------------------
0.492E+02 -.128E+03 -.269E+02 0.206E-12 -.512E-12 0.220E-12 -.492E+02 0.128E+03 0.270E+02 -.169E-01 -.578E-02 0.248E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.03412 6.62713 8.49499 0.028635 -0.013509 0.001759
7.97056 5.60016 8.32724 0.037738 0.021866 0.021169
3.66672 4.54246 -0.02532 0.010383 -0.012735 0.016703
2.07091 8.17186 2.51562 -0.019398 0.003512 0.019858
6.89286 8.36785 0.32190 0.019116 -0.029649 -0.012089
6.22113 5.50610 6.83748 -0.037768 0.007964 -0.020116
2.20883 1.26573 5.13652 -0.009046 0.021823 -0.027537
5.38930 4.63988 2.53423 0.016616 -0.053900 0.030866
5.41865 1.03156 9.45331 0.018643 0.050601 0.013445
0.15802 4.84233 5.47404 0.043514 0.007540 0.019997
4.43535 0.08374 6.90397 -0.021111 0.014456 -0.014935
2.21985 2.52711 9.91728 0.014419 -0.030073 -0.041863
9.93187 1.24687 9.00580 -0.078261 0.042386 -0.004254
8.66088 8.81495 4.23231 -0.031011 -0.072358 -0.045051
5.91274 1.68614 2.16838 -0.003186 0.025126 -0.010369
9.94234 6.98583 0.58532 0.021925 0.053607 -0.027833
8.75642 3.56720 7.51030 -0.046709 0.043422 -0.001827
6.13494 2.57366 7.08364 0.019292 0.038622 -0.010814
1.35634 2.04980 2.39672 0.068042 -0.045014 0.007438
5.83628 8.14891 5.40827 0.026614 -0.064205 0.028523
0.25089 9.61211 6.56407 0.025091 -0.029893 0.012145
4.98068 8.98827 2.63948 0.051779 0.043196 0.050937
0.22403 6.99329 7.68947 -0.032731 0.022137 -0.000992
8.39409 5.83324 3.13746 -0.015724 -0.020466 0.018090
9.18763 1.23704 1.86518 -0.034990 0.027000 0.030060
5.94247 7.39164 9.56637 -0.013609 -0.005644 -0.019557
5.02807 4.60863 0.90107 -0.002750 0.030345 0.037608
2.05207 1.02271 3.52268 -0.029678 0.006768 -0.048035
2.25750 1.54774 1.07441 -0.019442 -0.012375 0.048868
3.62993 3.10373 9.22709 -0.027510 -0.019093 0.005557
5.48348 4.02524 6.68583 -0.008210 0.012788 0.001884
6.16643 8.26726 1.79306 -0.004596 -0.009775 0.020072
6.16370 6.55362 5.55474 0.014444 0.063667 0.012694
4.19727 0.39654 8.50097 0.002803 -0.013517 0.001636
5.03874 1.53739 0.78440 0.003205 0.003121 0.011110
8.38796 7.42685 3.43735 0.010956 0.110802 0.058916
6.09876 2.32407 8.68806 -0.016215 -0.020592 -0.002060
5.42508 1.29457 6.36643 -0.001270 -0.006936 -0.028218
0.45039 6.49206 9.26712 0.004434 0.002550 -0.009995
1.34502 1.68867 8.82039 0.064134 0.036581 -0.001849
1.37580 4.39410 4.49493 0.009115 0.000462 0.018346
8.74975 6.98711 7.55628 0.004031 -0.025668 0.018684
1.07023 7.85088 1.22685 -0.039249 -0.030838 -0.023539
7.69835 2.60274 6.63570 0.008875 0.005700 -0.005518
9.13970 2.68095 8.85524 -0.001817 0.001436 -0.025033
6.88110 5.29808 2.79521 -0.021092 -0.010112 -0.019680
4.81817 8.29214 4.12492 0.017983 -0.017832 0.022584
5.04220 8.68201 6.79483 -0.020093 0.024874 0.027948
9.87356 8.63550 5.33404 0.031390 -0.025564 -0.031317
3.53084 8.78929 1.89724 0.002968 0.016602 -0.028831
5.54245 0.32535 2.99156 0.005622 -0.009288 -0.007120
0.77136 5.96306 6.51466 0.003782 0.000584 0.013443
10.02926 3.56055 6.45149 -0.053734 -0.023172 0.016491
9.02833 5.16209 4.52812 0.008541 0.006339 0.003747
2.89575 2.75934 5.34931 -0.024801 -0.007343 -0.028983
9.63334 0.66222 0.35916 0.031533 -0.017516 0.020267
3.63727 6.01281 9.23522 0.004024 0.003391 0.004163
8.60365 8.07088 0.38833 -0.011882 0.015453 -0.005490
3.19070 0.01855 5.76322 0.025280 -0.031811 0.008185
1.17170 8.44465 7.47678 -0.054406 0.014720 -0.009512
5.35316 3.01089 3.06913 0.005433 -0.017022 -0.024054
7.60328 1.93549 1.74520 0.090245 0.034184 -0.026459
0.75496 0.97359 5.93619 0.001029 0.015024 -0.009397
3.72907 5.02067 4.72706 -0.032246 -0.097300 0.000167
6.74936 9.95399 9.57774 0.007493 -0.027936 -0.003450
9.35174 -0.00245 3.19095 0.002157 -0.022062 -0.003991
1.92549 4.20304 0.51451 -0.019803 0.008909 -0.001653
9.22812 0.00486 7.84258 -0.045157 0.026276 0.000619
3.94336 5.49036 3.34737 0.031279 0.035296 0.005512
7.22049 9.30014 5.24695 -0.009682 -0.011885 0.002439
9.51362 5.53337 1.68485 0.022213 0.013227 0.016394
2.66223 4.02299 4.86677 0.010240 -0.039395 -0.006601
2.69657 6.32891 8.98262 0.015029 -0.057410 -0.011957
9.01997 9.01758 0.31974 -0.009902 -0.032624 -0.020180
3.25367 9.36462 5.14586 0.031589 -0.016894 0.017121
2.06075 8.20068 7.03013 -0.007884 0.016871 0.028717
5.08492 2.86041 4.04202 -0.024325 -0.004578 0.027006
7.62362 2.71143 1.06599 -0.018897 -0.025774 -0.004209
0.14677 1.77366 6.12872 0.012020 0.015559 -0.016924
6.92689 9.60992 8.54899 -0.016818 0.002543 -0.031154
9.60264 0.68467 4.02988 -0.010166 -0.004984 -0.002629
1.25420 4.87821 10.14385 -0.003630 0.022321 -0.019799
8.36152 0.52188 7.41574 0.016220 0.025167 -0.035358
4.10713 6.56755 3.36019 0.007638 0.006168 0.014395
7.60621 9.42674 6.26457 -0.008579 0.001231 -0.026760
0.29404 5.19942 2.14058 0.042551 -0.026882 0.009267
7.60689 0.41966 9.83929 -0.013310 -0.016712 -0.000701
0.19344 9.72838 2.97659 0.009841 -0.012458 -0.013168
1.69049 4.16146 1.58832 -0.024793 0.017237 -0.001055
8.87702 9.29641 8.40647 0.022434 0.009353 -0.001232
3.05935 5.32909 2.69736 -0.002606 0.021557 0.005753
6.80289 0.10124 4.92979 -0.006999 -0.004947 0.000441
9.15468 4.70215 1.06064 -0.034444 0.003277 0.004948
3.47582 5.82876 5.30282 -0.012806 0.024099 0.017172
-----------------------------------------------------------------------------------
total drift: 0.004380 -0.021849 0.063518
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.9298644025 eV
energy without entropy= -629.8744872218 energy(sigma->0) = -629.91140534
d Force = 0.4801140E-03[ 0.168E-03, 0.793E-03] d Energy = 0.5211498E-03-0.410E-04
d Force = 0.1164771E+00[ 0.121E+00, 0.112E+00] d Ewald = 0.1164768E+00 0.354E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.2063097E-02 (-0.3519192E+00)
number of electron 378.9999650 magnetization
augmentation part 18.6605549 magnetization
free energy = -0.629927800140E+03 energy without entropy= -0.629872469453E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 2) ---------------------------------------
eigenvalue-minimisations : 4368
total energy-change (2. order) :-0.6697182E-02 (-0.7641157E-02)
number of electron 378.9999650 magnetization
augmentation part 18.6621608 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8675
0.8675
free energy = -0.629934497322E+03 energy without entropy= -0.629879199147E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 3) ---------------------------------------
eigenvalue-minimisations : 4528
total energy-change (2. order) : 0.5017058E-03 (-0.1379338E-03)
number of electron 378.9999650 magnetization
augmentation part 18.6610887 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5105
0.9983 2.0227
free energy = -0.629933995616E+03 energy without entropy= -0.629878718391E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 4) ---------------------------------------
eigenvalue-minimisations : 4504
total energy-change (2. order) : 0.1450265E-03 (-0.1651523E-03)
number of electron 378.9999650 magnetization
augmentation part 18.6599941 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2672
2.1078 0.9311 0.7626
free energy = -0.629933850590E+03 energy without entropy= -0.629878602002E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 5) ---------------------------------------
eigenvalue-minimisations : 4392
total energy-change (2. order) : 0.6811315E-06 (-0.3592297E-04)
number of electron 378.9999650 magnetization
augmentation part 18.6604990 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2461
2.3089 0.8722 0.9016 0.9016
free energy = -0.629933849908E+03 energy without entropy= -0.629878596580E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 6) ---------------------------------------
eigenvalue-minimisations : 4400
total energy-change (2. order) : 0.4579098E-05 (-0.1219211E-04)
number of electron 378.9999650 magnetization
augmentation part 18.6605830 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2589
2.3239 1.0345 1.0345 0.9507 0.9507
free energy = -0.629933845329E+03 energy without entropy= -0.629878588872E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 7) ---------------------------------------
eigenvalue-minimisations : 2552
total energy-change (2. order) : 0.1460066E-05 (-0.1046513E-05)
number of electron 378.9999650 magnetization
augmentation part 18.6605830 magnetization
free energy = -0.629933843869E+03 energy without entropy= -0.629878585762E+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 -86.7514 2 -84.7458 3 -86.4785 4 -86.0889 5 -86.5087
6 -86.2791 7 -86.3556 8 -86.2587 9 -86.4753 10 -86.9928
11 -87.0558 12 -86.3125 13 -86.4715 14 -85.8570 15 -86.5862
16 -86.5471 17 -86.1773 18 -86.7665 19 -85.8346 20 -86.7745
21 -85.8381 22 -87.0866 23 -86.6526 24 -86.6370 25 -86.1740
26 -73.0923 27 -72.7646 28 -72.6131 29 -72.3050 30 -72.3203
31 -72.8905 32 -72.7938 33 -73.0414 34 -72.9063 35 -72.5959
36 -72.5498 37 -72.5281 38 -73.0053 39 -72.6788 40 -72.6776
41 -72.9393 42 -72.1406 43 -72.6530 44 -72.5328 45 -72.5103
46 -72.7049 47 -73.1033 48 -73.3200 49 -72.1592 50 -72.7455
51 -72.9075 52 -72.7720 53 -72.7449 54 -72.8351 55 -73.0505
56 -72.9017 57 -65.3810 58 -64.9064 59 -65.0819 60 -64.7563
61 -64.7447 62 -65.2134 63 -64.5928 64 -64.8168 65 -49.9617
66 -50.1408 67 -49.9707 68 -49.9340 69 -50.8736 70 -49.9667
71 -50.1587 72 -30.4462 73 -36.2257 74 -35.6733 75 -36.0837
76 -35.8026 77 -35.6807 78 -36.0466 79 -35.4763 80 -34.4724
81 -34.3618 82 -34.1838 83 -34.3484 84 -34.1788 85 -34.4175
86 -34.2900 87 -34.3561 88 -34.4267 89 -34.3079 90 -34.2532
91 -34.0131 92 -34.2179 93 -34.1657 94 -35.5150
E-fermi : 4.5412 XC(G=0): -9.0593 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2902 2.00000
2 -18.1534 2.00000
3 -18.0253 2.00000
4 -17.7337 2.00000
5 -17.6399 2.00000
6 -17.6014 2.00000
7 -17.4604 2.00000
8 -17.4034 2.00000
9 -17.3232 2.00000
10 -17.2455 2.00000
11 -17.1791 2.00000
12 -17.0722 2.00000
13 -17.0265 2.00000
14 -16.9610 2.00000
15 -16.8760 2.00000
16 -16.8145 2.00000
17 -16.7607 2.00000
18 -16.7529 2.00000
19 -16.6973 2.00000
20 -16.6299 2.00000
21 -16.5884 2.00000
22 -16.5713 2.00000
23 -16.5185 2.00000
24 -16.4208 2.00000
25 -16.3811 2.00000
26 -16.3213 2.00000
27 -16.2628 2.00000
28 -16.2459 2.00000
29 -16.2216 2.00000
30 -16.1046 2.00000
31 -15.8737 2.00000
32 -13.9349 2.00000
33 -13.5181 2.00000
34 -13.4306 2.00000
35 -13.2724 2.00000
36 -13.0088 2.00000
37 -12.9234 2.00000
38 -12.6958 2.00000
39 -12.6093 2.00000
40 -9.9918 2.00000
41 -9.9491 2.00000
42 -9.6471 2.00000
43 -9.4866 2.00000
44 -9.2422 2.00000
45 -9.1233 2.00000
46 -8.5436 2.00000
47 -7.5770 2.00000
48 -7.3206 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 -4186.73887 -4094.86008 -3685.81951 345.12880 -382.21430 217.75068
Hartree 2611.61427 2578.71572 2850.27769 -0.67512 -253.46637 52.32769
E(xc) -1641.76717 -1641.35450 -1641.71029 0.28657 -0.50528 0.59193
Local -3691.72629 -3699.70065 -4385.46923 -316.45556 626.24908 -243.23587
n-local -103.73908 -100.68739 -98.06599 14.41766 -2.09132 -1.02166
augment 90.32819 88.85706 86.09402 -2.96235 -0.61019 -1.07314
Kinetic 6448.72286 6395.28665 6398.96486 -50.08169 10.29056 -33.86210
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.0715817 3.6344665 1.6492148 -10.3416879 -2.3478212 -8.5224722
in kB 6.2200319 5.5522643 2.5194554 -15.7986830 -3.5866952 -13.0195224
external PRESSURE = 4.7639172 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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0.193E+02 -.119E+03 -.126E+03 -.272E+02 0.131E+03 0.147E+03 0.786E+01 -.115E+02 -.208E+02 -.440E-02 0.299E-02 0.168E-02
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0.121E+03 0.708E+02 -.168E+02 -.141E+03 -.808E+02 0.200E+02 0.206E+02 0.999E+01 -.313E+01 0.146E-02 -.326E-02 -.116E-02
0.558E+02 0.114E+03 -.991E+02 -.579E+02 -.129E+03 0.118E+03 0.205E+01 0.152E+02 -.191E+02 0.262E-03 0.497E-03 0.145E-02
-.810E+02 0.590E+02 0.564E+02 0.940E+02 -.795E+02 -.577E+02 -.130E+02 0.205E+02 0.120E+01 0.121E-02 -.264E-04 -.834E-04
0.103E+03 0.359E+02 0.113E+03 -.109E+03 -.307E+02 -.137E+03 0.664E+01 -.519E+01 0.235E+02 0.278E-02 0.723E-04 0.911E-03
-.282E+02 -.539E+02 -.811E+02 0.309E+02 0.565E+02 0.104E+03 -.273E+01 -.256E+01 -.229E+02 -.798E-03 0.220E-02 -.458E-03
-.150E+03 -.266E+02 0.181E+01 0.171E+03 0.294E+02 -.446E+01 -.213E+02 -.280E+01 0.266E+01 -.647E-03 -.101E-02 0.234E-03
-.469E+02 0.447E+02 0.376E+01 0.632E+02 -.661E+02 -.332E+01 -.164E+02 0.213E+02 -.447E+00 0.101E-03 0.206E-02 0.390E-02
0.381E+02 0.663E+02 0.391E+02 -.527E+02 -.722E+02 -.333E+02 0.146E+02 0.596E+01 -.579E+01 0.109E-02 -.629E-03 -.762E-03
-.508E+02 -.719E+00 -.689E+02 0.711E+02 -.333E+01 0.844E+02 -.203E+02 0.399E+01 -.155E+02 0.290E-02 0.297E-02 -.854E-02
-.408E+02 0.473E+02 -.642E+02 0.441E+02 -.662E+02 0.664E+02 -.328E+01 0.189E+02 -.221E+01 -.256E-02 0.852E-03 0.121E-02
0.465E+02 -.656E+02 0.240E+02 -.421E+02 0.676E+02 -.177E+02 -.433E+01 -.202E+01 -.630E+01 -.121E-03 -.175E-02 0.215E-02
-.127E+02 0.438E+02 -.801E+01 0.929E+01 -.525E+02 0.850E+01 0.336E+01 0.861E+01 -.474E+00 -.172E-02 -.335E-03 -.117E-02
0.536E+02 0.599E+02 -.218E+01 -.582E+02 -.568E+02 0.784E+01 0.462E+01 -.310E+01 -.567E+01 0.365E-02 -.290E-02 -.129E-02
-.113E+03 -.793E+01 -.722E+02 0.112E+03 0.173E+02 0.893E+02 0.971E+00 -.939E+01 -.171E+02 -.273E-02 0.172E-02 0.112E-02
-.222E+02 -.787E+01 -.514E+02 0.205E+02 0.883E+01 0.457E+02 0.167E+01 -.100E+01 0.565E+01 -.498E-03 0.244E-02 -.172E-02
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0.309E+02 -.683E+01 0.192E+02 -.288E+02 0.297E+01 -.199E+02 -.211E+01 0.386E+01 0.715E+00 0.183E-02 0.208E-02 -.155E-03
-.235E+02 -.478E+02 -.652E+02 0.421E+02 0.355E+02 0.736E+02 -.186E+02 0.123E+02 -.842E+01 0.970E-03 -.413E-02 -.311E-02
-.595E+01 0.273E+02 -.224E+01 0.274E+01 -.279E+02 0.507E+01 0.320E+01 0.522E+00 -.283E+01 -.124E-02 0.432E-03 -.203E-03
0.152E+02 -.270E+02 0.178E+02 -.208E+02 0.251E+02 -.201E+02 0.554E+01 0.196E+01 0.232E+01 -.618E-03 -.124E-02 -.167E-02
0.607E+02 -.575E+02 -.369E+02 -.608E+02 0.569E+02 0.366E+02 0.685E-02 0.636E+00 0.309E+00 0.281E-02 -.483E-03 0.396E-02
0.550E+01 0.207E+02 0.407E+01 -.298E+01 -.211E+02 -.518E+01 -.251E+01 0.454E+00 0.111E+01 -.212E-02 0.187E-02 -.136E-02
0.344E+02 -.460E+02 0.689E+02 -.317E+02 0.465E+02 -.732E+02 -.271E+01 -.541E+00 0.430E+01 0.886E-03 -.230E-02 -.547E-03
-.308E+02 -.356E+02 0.193E+01 0.317E+02 0.343E+02 -.424E+01 -.935E+00 0.134E+01 0.227E+01 -.950E-03 -.119E-02 0.105E-04
-.124E+02 0.518E+02 0.178E+02 0.107E+02 -.495E+02 -.177E+02 0.174E+01 -.233E+01 -.108E+00 0.174E-03 -.409E-03 0.606E-03
-.198E+02 -.357E+02 0.789E+00 0.217E+02 0.378E+02 -.935E+00 -.197E+01 -.216E+01 0.154E+00 0.155E-02 -.601E-04 -.111E-02
0.452E+02 -.250E+02 0.185E+02 -.517E+02 0.271E+02 -.202E+02 0.651E+01 -.215E+01 0.165E+01 0.338E-03 -.415E-03 -.470E-04
-.275E+02 -.377E+02 -.441E+00 0.303E+02 0.439E+02 0.958E-02 -.276E+01 -.615E+01 0.409E+00 -.433E-03 -.266E-03 0.135E-03
0.160E+02 0.585E+02 0.349E+02 -.155E+02 -.641E+02 -.392E+02 -.441E+00 0.560E+01 0.429E+01 0.467E-03 0.901E-04 0.214E-04
-.638E+02 0.218E+02 0.186E+02 0.699E+02 -.232E+02 -.214E+02 -.611E+01 0.148E+01 0.289E+01 0.499E-03 -.260E-03 -.233E-03
0.524E+01 0.858E+01 -.544E+02 -.720E+01 -.963E+01 0.612E+02 0.195E+01 0.105E+01 -.677E+01 -.272E-03 0.460E-03 -.198E-03
-.146E+02 -.609E+02 0.316E+02 0.148E+02 0.661E+02 -.362E+02 -.167E+00 -.517E+01 0.454E+01 -.447E-03 0.287E-03 0.202E-03
0.353E+02 -.334E+02 0.281E+01 -.394E+02 0.390E+02 -.151E+01 0.404E+01 -.561E+01 -.132E+01 0.236E-03 0.242E-03 0.998E-04
-.940E+01 0.202E+02 0.403E+02 0.103E+02 -.218E+02 -.453E+02 -.894E+00 0.166E+01 0.498E+01 -.241E-03 0.521E-04 -.249E-05
0.194E+01 -.386E+02 -.219E+02 -.682E+00 0.418E+02 0.259E+02 -.127E+01 -.316E+01 -.392E+01 -.106E-03 -.618E-04 -.316E-03
0.262E+02 -.185E+02 0.127E+02 -.297E+02 0.220E+02 -.154E+02 0.350E+01 -.342E+01 0.273E+01 0.149E-03 0.986E-04 0.179E-03
0.309E+02 -.101E+02 0.213E+02 -.352E+02 0.128E+02 -.235E+02 0.431E+01 -.263E+01 0.216E+01 -.121E-04 -.376E-04 0.248E-03
0.116E+02 -.329E+02 0.839E+01 -.107E+02 0.386E+02 -.824E+01 -.866E+00 -.568E+01 -.135E+00 0.266E-03 -.701E-03 0.179E-04
-.142E+02 -.747E+01 -.368E+02 0.162E+02 0.810E+01 0.418E+02 -.194E+01 -.626E+00 -.503E+01 -.232E-03 -.147E-03 0.464E-04
-.365E+02 0.175E+02 -.150E+02 0.412E+02 -.192E+02 0.173E+02 -.463E+01 0.171E+01 -.224E+01 0.290E-03 -.232E-03 0.193E-03
-.284E+02 -.198E+02 -.107E+02 0.327E+02 0.229E+02 0.120E+02 -.429E+01 -.316E+01 -.135E+01 -.265E-03 0.316E-03 0.796E-04
-.368E+02 0.189E+02 0.114E+02 0.414E+02 -.209E+02 -.124E+02 -.460E+01 0.198E+01 0.918E+00 -.333E-03 0.308E-04 0.173E-04
0.172E+02 -.100E+02 -.422E+02 -.183E+02 0.992E+01 0.473E+02 0.109E+01 0.111E+00 -.514E+01 0.536E-03 0.129E-03 0.279E-03
0.116E+02 0.330E+02 -.178E+02 -.134E+02 -.375E+02 0.207E+02 0.181E+01 0.443E+01 -.281E+01 -.397E-03 -.110E-03 -.829E-04
0.444E+02 -.623E+01 0.317E+02 -.487E+02 0.553E+01 -.348E+02 0.424E+01 0.718E+00 0.306E+01 0.376E-03 -.527E-03 0.156E-03
-.154E+01 -.470E+02 0.151E+02 -.532E+00 0.518E+02 -.167E+02 0.209E+01 -.488E+01 0.159E+01 -.447E-03 0.105E-03 -.136E-03
0.143E+02 0.394E+02 0.237E+02 -.161E+02 -.434E+02 -.268E+02 0.176E+01 0.405E+01 0.311E+01 -.240E-03 -.827E-04 0.153E-03
0.215E+02 -.589E+02 -.460E+02 -.230E+02 0.644E+02 0.500E+02 0.155E+01 -.551E+01 -.400E+01 0.258E-03 -.346E-03 -.159E-03
-----------------------------------------------------------------------------------------------
0.491E+02 -.129E+03 -.272E+02 -.263E-12 -.995E-13 -.355E-12 -.491E+02 0.129E+03 0.273E+02 -.971E-02 0.149E-01 -.232E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.03093 6.62712 8.49771 0.006483 -0.023086 -0.032530
7.97178 5.60263 8.33259 -0.005670 0.018831 0.013555
3.66687 4.54173 -0.02216 0.008591 0.003770 0.011904
2.07082 8.16955 2.51554 0.008176 0.015394 -0.021836
6.89215 8.36659 0.32029 0.020785 0.006446 0.002503
6.21907 5.50687 6.84126 -0.007648 0.017692 -0.009412
2.21062 1.26369 5.13353 -0.006530 -0.045530 -0.052375
5.39195 4.63933 2.53551 -0.017293 -0.014257 -0.018942
5.41764 1.03293 9.45294 0.001044 -0.016713 -0.007410
0.15846 4.84300 5.47602 0.029405 -0.028104 0.044116
4.43485 0.08358 6.90367 0.000184 0.009264 0.007715
2.22013 2.52562 9.91715 -0.007957 -0.007082 0.023121
9.92833 1.24955 9.00511 -0.009570 0.054702 0.018763
8.66126 8.81372 4.23238 -0.011503 0.051374 0.041587
5.91318 1.68661 2.16696 0.039843 0.012877 0.006697
9.94349 6.98860 0.58435 -0.018718 0.007476 -0.026435
8.75369 3.57117 7.51227 -0.028050 0.002591 -0.018297
6.13439 2.57470 7.08259 0.021767 0.006700 -0.033443
1.35973 2.04185 2.39606 0.014335 0.012503 -0.016634
5.83642 8.14700 5.40939 0.013849 0.046662 0.028458
0.25016 9.61480 6.56451 0.035977 0.006164 -0.009920
4.98223 8.98990 2.63988 -0.008502 -0.021101 0.011991
0.22200 6.99627 7.69030 -0.015961 0.010580 -0.007386
8.39527 5.83284 3.13778 0.015951 0.050249 0.044756
9.18718 1.23575 1.86505 0.022582 0.015763 0.007233
5.94091 7.39108 9.56600 0.000144 0.001063 0.002502
5.02995 4.60916 0.90110 0.007706 0.024924 0.053462
2.05427 1.01467 3.51829 0.002702 -0.028295 0.062423
2.25708 1.54185 1.07259 0.007970 0.001652 -0.013457
3.62751 3.10533 9.22674 0.008749 -0.021926 -0.004385
5.48211 4.02650 6.68703 -0.013374 0.003485 -0.003968
6.16671 8.26767 1.79217 -0.001543 -0.006103 0.021651
6.16454 6.55495 5.55792 0.019925 -0.021878 0.024722
4.19564 0.39623 8.50076 0.011975 0.005079 0.008881
5.03895 1.53859 0.78409 -0.004396 0.008731 0.004525
8.38872 7.42897 3.44105 -0.011257 -0.099270 -0.027713
6.09588 2.32367 8.68647 0.007234 0.011772 -0.002414
5.42438 1.29422 6.36571 0.011535 0.029598 -0.020176
0.44891 6.49057 9.26645 0.015447 0.007870 -0.006399
1.34352 1.69364 8.81932 -0.018828 -0.003703 -0.024151
1.37422 4.39192 4.49727 0.029800 0.013778 0.001270
8.74778 6.98875 7.55900 0.006751 -0.010542 0.002044
1.06974 7.85348 1.22405 -0.003464 -0.009989 0.009393
7.69833 2.60489 6.63432 -0.020515 0.017790 0.019322
9.13621 2.68333 8.85728 -0.014920 0.012058 -0.028805
6.88268 5.29832 2.79494 -0.007747 -0.003424 -0.010548
4.81959 8.29062 4.12393 0.024249 -0.015893 0.042488
5.04270 8.68265 6.79688 -0.003288 -0.006822 -0.000655
9.87631 8.63769 5.33430 -0.005569 -0.031897 -0.056853
3.53109 8.79018 1.89631 0.012053 0.009693 0.012147
5.54282 0.32610 2.99101 0.016280 0.022633 -0.002849
0.76955 5.96493 6.51613 0.007304 0.014081 0.012540
10.02866 3.56135 6.45586 -0.042905 0.016886 -0.005207
9.03026 5.16104 4.52785 -0.016634 0.020662 -0.002717
2.89564 2.75772 5.34193 0.009340 -0.060102 -0.010586
9.63317 0.66129 0.35799 0.026652 -0.006520 0.015630
3.63506 6.01389 9.23999 0.015278 -0.015303 0.012794
8.60299 8.07161 0.38554 -0.012810 -0.021277 0.004837
3.19231 0.01439 5.76199 -0.029081 0.035011 -0.013783
1.16813 8.44895 7.48004 -0.029883 -0.018050 0.001783
5.35469 3.01123 3.06788 -0.004822 -0.043494 0.032150
7.60575 1.93559 1.74464 -0.004297 0.014277 0.007992
0.75680 0.97556 5.93479 0.004380 0.006042 -0.007185
3.72870 5.01765 4.72510 -0.002374 -0.026345 -0.004136
6.74832 9.95353 9.57652 -0.010277 -0.010544 -0.008765
9.35135 -0.00448 3.18911 -0.013565 -0.023392 0.011211
1.92755 4.20112 0.52105 -0.042287 0.007927 -0.025308
9.22569 0.00982 7.84021 -0.004346 0.016451 -0.006466
3.94483 5.48985 3.34589 0.008495 -0.010255 0.014103
7.22010 9.30012 5.24755 -0.014826 -0.002312 -0.035088
9.51476 5.53510 1.68514 0.035875 0.023266 0.005552
2.66250 4.02121 4.86248 -0.038322 -0.017314 0.005482
2.69386 6.31758 8.97593 0.002424 -0.047561 -0.019273
9.01797 9.01793 0.31663 0.002098 -0.000007 -0.022694
3.25881 9.36150 5.14423 0.029259 -0.024854 0.008479
2.06233 8.20707 7.04155 -0.029924 0.024953 0.036110
5.08214 2.85940 4.04027 -0.013632 -0.000110 -0.005101
7.62322 2.71032 1.06577 -0.001598 0.009301 -0.035824
0.15542 1.77911 6.13503 0.010562 0.016003 -0.021407
6.92576 9.61156 8.54659 -0.016340 0.007246 -0.014761
9.60633 0.68253 4.02679 -0.010756 -0.005699 0.003769
1.25310 4.87701 10.15310 0.020594 0.001204 -0.002882
8.36072 0.52544 7.41204 -0.018506 0.046414 -0.049759
4.10377 6.56674 3.35934 0.022247 0.036294 0.016849
7.60627 9.42537 6.26446 -0.005590 0.010990 -0.007620
0.29647 5.20020 2.13813 0.029649 -0.021112 0.012691
7.60448 0.42059 9.84005 -0.009916 -0.025868 -0.006182
0.19059 9.72375 2.97192 0.027001 -0.015914 -0.018098
1.69578 4.15626 1.59547 -0.029818 0.017979 -0.000109
8.87577 9.30113 8.40289 0.008717 -0.008974 0.015131
3.06121 5.32659 2.69573 0.004962 0.020264 0.002132
6.80242 0.10225 4.92946 0.009100 -0.040735 0.017450
9.15511 4.70431 1.06043 -0.034857 0.008688 0.006443
3.47870 5.82746 5.30109 -0.015760 -0.011744 0.009587
-----------------------------------------------------------------------------------
total drift: 0.018867 -0.045447 0.065933
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.9338438693 eV
energy without entropy= -629.8785857620 energy(sigma->0) = -629.91542450
d Force = 0.3921608E-02[ 0.114E-02, 0.670E-02] d Energy = 0.3979467E-02-0.579E-04
d Force =-0.5587842E+00[-0.536E+00,-0.582E+00] d Ewald =-0.5587852E+00 0.108E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003979 1 .order -0.003922 -0.006701 -0.001142
(g-gl).g = 0.859E-02 g.g = 0.949E-02 gl.gl = 0.116E-01
g(Force) = 0.949E-02 g(Stress)= 0.000E+00 ortho = 0.753E-03
gamma = 0.73975
trial = 0.66729
opt step = 0.79487 (harmonic = 0.80436) maximal distance =0.01359209
next E = -629.933953 (d E = -0.00409)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 1) ---------------------------------------
eigenvalue-minimisations : 3864
total energy-change (2. order) : 0.8711089E-04 (-0.1291428E-01)
number of electron 378.9999651 magnetization
augmentation part 18.6608282 magnetization
free energy = -0.629933758218E+03 energy without entropy= -0.629878510681E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 2) ---------------------------------------
eigenvalue-minimisations : 4368
total energy-change (2. order) :-0.2458321E-03 (-0.2814279E-03)
number of electron 378.9999651 magnetization
augmentation part 18.6610085 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8705
0.8705
free energy = -0.629934004051E+03 energy without entropy= -0.629878764402E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 3) ---------------------------------------
eigenvalue-minimisations : 4368
total energy-change (2. order) : 0.1885603E-04 (-0.5136871E-05)
number of electron 378.9999651 magnetization
augmentation part 18.6608567 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5121
0.9998 2.0244
free energy = -0.629933985194E+03 energy without entropy= -0.629878750136E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 4) ---------------------------------------
eigenvalue-minimisations : 4288
total energy-change (2. order) : 0.5683843E-05 (-0.5832444E-05)
number of electron 378.9999651 magnetization
augmentation part 18.6608567 magnetization
free energy = -0.629933979511E+03 energy without entropy= -0.629878750487E+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 -86.7518 2 -84.7462 3 -86.4786 4 -86.0894 5 -86.5086
6 -86.2805 7 -86.3575 8 -86.2598 9 -86.4760 10 -86.9925
11 -87.0541 12 -86.3123 13 -86.4716 14 -85.8549 15 -86.5886
16 -86.5461 17 -86.1767 18 -86.7677 19 -85.8324 20 -86.7739
21 -85.8369 22 -87.0863 23 -86.6526 24 -86.6395 25 -86.1727
26 -73.0932 27 -72.7643 28 -72.6104 29 -72.3025 30 -72.3222
31 -72.8914 32 -72.7937 33 -73.0441 34 -72.9047 35 -72.5982
36 -72.5511 37 -72.5307 38 -73.0049 39 -72.6786 40 -72.6776
41 -72.9395 42 -72.1405 43 -72.6523 44 -72.5328 45 -72.5082
46 -72.7074 47 -73.1039 48 -73.3179 49 -72.1583 50 -72.7431
51 -72.9094 52 -72.7732 53 -72.7440 54 -72.8357 55 -73.0532
56 -72.9002 57 -65.3816 58 -64.9060 59 -65.0814 60 -64.7554
61 -64.7472 62 -65.2137 63 -64.5926 64 -64.8182 65 -49.9617
66 -50.1390 67 -49.9706 68 -49.9328 69 -50.8740 70 -49.9656
71 -50.1591 72 -30.4460 73 -36.2268 74 -35.6742 75 -36.0837
76 -35.8012 77 -35.6816 78 -36.0496 79 -35.4737 80 -34.4710
81 -34.3603 82 -34.1822 83 -34.3495 84 -34.1810 85 -34.4167
86 -34.2888 87 -34.3555 88 -34.4273 89 -34.3073 90 -34.2544
91 -34.0140 92 -34.2147 93 -34.1650 94 -35.5151
E-fermi : 4.5432 XC(G=0): -9.0593 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2900 2.00000
2 -18.1538 2.00000
3 -18.0253 2.00000
4 -17.7335 2.00000
5 -17.6413 2.00000
6 -17.6008 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4187.47882 -4094.11271 -3685.72537 345.26445 -381.90797 217.72659
Hartree 2611.25699 2578.86996 2850.52196 -0.67904 -253.33300 52.27301
E(xc) -1641.76986 -1641.35830 -1641.71316 0.28659 -0.50583 0.59215
Local -3690.66384 -3700.53240 -4385.84030 -316.52902 625.82348 -243.11157
n-local -103.75615 -100.64957 -98.06650 14.42311 -2.06775 -1.02089
augment 90.32991 88.85156 86.09439 -2.96450 -0.61073 -1.07295
Kinetic 6448.75924 6395.24250 6398.99461 -50.14430 10.27248 -33.89113
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.0551194 3.6887113 1.6432984 -10.3427111 -2.3293210 -8.5047903
in kB 6.1948829 5.6351324 2.5104172 -15.8002461 -3.5584331 -12.9925102
external PRESSURE = 4.7801442 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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0.214E+02 -.589E+02 -.460E+02 -.230E+02 0.644E+02 0.500E+02 0.155E+01 -.551E+01 -.400E+01 0.179E-03 -.195E-03 -.143E-03
-----------------------------------------------------------------------------------------------
0.491E+02 -.129E+03 -.273E+02 -.252E-12 0.000E+00 0.000E+00 -.491E+02 0.129E+03 0.273E+02 -.610E-02 -.955E-03 0.458E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.03032 6.62712 8.49823 -0.000473 -0.026446 -0.040941
7.97202 5.60310 8.33361 -0.012719 0.017961 0.012151
3.66690 4.54159 -0.02155 0.008193 0.006958 0.010402
2.07081 8.16911 2.51552 0.013585 0.018398 -0.029441
6.89201 8.36635 0.31998 0.021625 0.013685 0.005402
6.21868 5.50701 6.84198 -0.000719 0.022647 -0.006463
2.21096 1.26330 5.13296 -0.007273 -0.058089 -0.056023
5.39246 4.63922 2.53576 -0.024397 -0.006927 -0.029538
5.41745 1.03319 9.45287 -0.001110 -0.029688 -0.011777
0.15854 4.84313 5.47640 0.027297 -0.034409 0.050006
4.43475 0.08355 6.90361 0.004073 0.008106 0.011937
2.22018 2.52534 9.91712 -0.012164 -0.002351 0.035858
9.92765 1.25007 9.00498 0.004319 0.055978 0.022875
8.66133 8.81348 4.23239 -0.007724 0.075914 0.058819
5.91326 1.68670 2.16669 0.049055 0.010497 0.009551
9.94371 6.98913 0.58416 -0.026025 -0.000112 -0.025797
8.75316 3.57193 7.51265 -0.025718 -0.004368 -0.019417
6.13428 2.57490 7.08239 0.022753 0.000140 -0.037657
1.36037 2.04033 2.39593 0.002432 0.026050 -0.021138
5.83644 8.14663 5.40960 0.011155 0.068765 0.027345
0.25002 9.61532 6.56459 0.035471 0.015550 -0.015780
4.98253 8.99021 2.63996 -0.020499 -0.033844 0.004561
0.22161 6.99684 7.69046 -0.011917 0.007451 -0.008489
8.39550 5.83277 3.13785 0.021170 0.063753 0.049263
9.18709 1.23550 1.86502 0.033526 0.014413 0.002538
5.94061 7.39097 9.56593 0.003675 0.001913 0.006482
5.03031 4.60927 0.90111 0.008999 0.023306 0.056883
2.05469 1.01313 3.51745 0.007692 -0.029985 0.086411
2.25700 1.54072 1.07224 0.013694 0.008333 -0.024704
3.62705 3.10564 9.22667 0.017514 -0.023148 -0.006078
5.48185 4.02673 6.68726 -0.014197 0.001009 -0.006055
6.16677 8.26775 1.79200 -0.001173 -0.005945 0.022675
6.16470 6.55520 5.55853 0.020425 -0.039354 0.025499
4.19533 0.39617 8.50071 0.014430 0.008910 0.010230
5.03899 1.53882 0.78403 -0.006264 0.009509 0.003444
8.38887 7.42938 3.44175 -0.015962 -0.140446 -0.046486
6.09533 2.32360 8.68617 0.013391 0.018111 -0.001638
5.42425 1.29415 6.36557 0.014287 0.036613 -0.018224
0.44863 6.49029 9.26632 0.018419 0.009376 -0.005287
1.34324 1.69459 8.81911 -0.033454 -0.014471 -0.027807
1.37392 4.39150 4.49772 0.035073 0.017412 -0.003533
8.74740 6.98907 7.55952 0.007969 -0.008465 -0.003159
1.06965 7.85398 1.22352 0.003661 -0.007689 0.017653
7.69833 2.60530 6.63405 -0.026501 0.019110 0.025068
9.13554 2.68379 8.85767 -0.015859 0.012967 -0.031216
6.88298 5.29836 2.79488 -0.005985 -0.002459 -0.008661
4.81986 8.29033 4.12374 0.024555 -0.014883 0.046940
5.04279 8.68277 6.79727 -0.000301 -0.013371 -0.007047
9.87683 8.63811 5.33435 -0.014080 -0.034406 -0.061922
3.53114 8.79035 1.89613 0.014171 0.007933 0.020919
5.54289 0.32625 2.99090 0.018092 0.028736 -0.001577
0.76920 5.96529 6.51641 0.009109 0.015831 0.011738
10.02854 3.56150 6.45669 -0.040716 0.023721 -0.011833
9.03062 5.16084 4.52780 -0.022578 0.023782 -0.003574
2.89562 2.75741 5.34052 0.015999 -0.069432 -0.003217
9.63314 0.66111 0.35777 0.025648 -0.003865 0.015215
3.63464 6.01409 9.24090 0.016698 -0.019261 0.012570
8.60287 8.07176 0.38501 -0.012894 -0.028623 0.007849
3.19262 0.01359 5.76175 -0.039723 0.048556 -0.018100
1.16745 8.44977 7.48067 -0.024874 -0.025125 0.003154
5.35498 3.01129 3.06764 -0.007367 -0.048776 0.042995
7.60622 1.93561 1.74453 -0.023284 0.010590 0.014851
0.75716 0.97594 5.93452 0.004184 0.004195 -0.006271
3.72863 5.01708 4.72473 0.003680 -0.012727 -0.004640
6.74812 9.95344 9.57629 -0.013232 -0.007850 -0.009940
9.35128 -0.00486 3.18876 -0.016627 -0.023261 0.014388
1.92794 4.20075 0.52230 -0.046361 0.007703 -0.030454
9.22522 0.01076 7.83975 0.003681 0.013365 -0.007466
3.94511 5.48975 3.34560 0.004016 -0.018826 0.015767
7.22002 9.30012 5.24767 -0.015785 -0.000680 -0.042371
9.51498 5.53543 1.68519 0.037080 0.025438 0.003470
2.66255 4.02087 4.86166 -0.047923 -0.013114 0.007917
2.69334 6.31541 8.97465 0.001253 -0.046256 -0.020537
9.01759 9.01799 0.31603 0.004323 0.005963 -0.023142
3.25979 9.36090 5.14392 0.028709 -0.025908 0.007097
2.06264 8.20830 7.04373 -0.033696 0.026304 0.037228
5.08161 2.85921 4.03993 -0.011686 0.000596 -0.010955
7.62314 2.71011 1.06572 0.001663 0.015814 -0.041881
0.15707 1.78016 6.13623 0.010698 0.015252 -0.022474
6.92554 9.61188 8.54613 -0.016221 0.008041 -0.011535
9.60704 0.68212 4.02620 -0.010834 -0.005934 0.004982
1.25288 4.87679 10.15487 0.024857 -0.002493 -0.000124
8.36057 0.52612 7.41134 -0.024474 0.049926 -0.052192
4.10313 6.56658 3.35918 0.025006 0.041829 0.017244
7.60628 9.42511 6.26444 -0.005083 0.012669 -0.004275
0.29693 5.20035 2.13767 0.027095 -0.020072 0.013241
7.60402 0.42077 9.84020 -0.009012 -0.027607 -0.007229
0.19004 9.72287 2.97103 0.029928 -0.016524 -0.019044
1.69679 4.15526 1.59684 -0.030665 0.017914 -0.000777
8.87554 9.30204 8.40221 0.006010 -0.012968 0.018406
3.06157 5.32612 2.69542 0.006463 0.019887 0.001370
6.80233 0.10245 4.92939 0.012148 -0.047670 0.020601
9.15520 4.70473 1.06039 -0.035022 0.009317 0.006502
3.47925 5.82721 5.30076 -0.016375 -0.018369 0.008389
-----------------------------------------------------------------------------------
total drift: 0.020446 -0.037930 0.071693
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.9339795106 eV
energy without entropy= -629.8787504866 energy(sigma->0) = -629.91556984
d Force = 0.8486192E-04[-0.486E-04, 0.218E-03] d Energy = 0.1356414E-03-0.508E-04
d Force =-0.1015804E+00[-0.101E+00,-0.102E+00] d Ewald =-0.1015800E+00-0.378E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.1480114E-02 (-0.3032427E+00)
number of electron 378.9999662 magnetization
augmentation part 18.6604398 magnetization
free energy = -0.629932505080E+03 energy without entropy= -0.629877264728E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 2) ---------------------------------------
eigenvalue-minimisations : 4384
total energy-change (2. order) :-0.5695683E-02 (-0.6458735E-02)
number of electron 378.9999662 magnetization
augmentation part 18.6615214 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8394
0.8394
free energy = -0.629938200764E+03 energy without entropy= -0.629882947269E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 3) ---------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) : 0.3775670E-03 (-0.1209489E-03)
number of electron 378.9999662 magnetization
augmentation part 18.6604582 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4998
0.9971 2.0026
free energy = -0.629937823197E+03 energy without entropy= -0.629882567921E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 4) ---------------------------------------
eigenvalue-minimisations : 4440
total energy-change (2. order) : 0.9988221E-04 (-0.1428457E-03)
number of electron 378.9999662 magnetization
augmentation part 18.6596512 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2655
2.1248 0.9267 0.7449
free energy = -0.629937723314E+03 energy without entropy= -0.629882464729E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 5) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.6418755E-05 (-0.2897408E-04)
number of electron 378.9999662 magnetization
augmentation part 18.6599632 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2660
2.3474 0.8598 0.9284 0.9284
free energy = -0.629937716896E+03 energy without entropy= -0.629882452750E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 6) ---------------------------------------
eigenvalue-minimisations : 4424
total energy-change (2. order) : 0.3573929E-05 (-0.1333742E-04)
number of electron 378.9999662 magnetization
augmentation part 18.6600471 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2514
2.3672 0.9838 0.9838 0.9612 0.9612
free energy = -0.629937713322E+03 energy without entropy= -0.629882443911E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 7) ---------------------------------------
eigenvalue-minimisations : 2560
total energy-change (2. order) : 0.8602037E-06 (-0.1111804E-05)
number of electron 378.9999662 magnetization
augmentation part 18.6600471 magnetization
free energy = -0.629937712462E+03 energy without entropy= -0.629882442864E+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 -86.7541 2 -84.7481 3 -86.4844 4 -86.0903 5 -86.5087
6 -86.2811 7 -86.3494 8 -86.2502 9 -86.4767 10 -86.9973
11 -87.0605 12 -86.3169 13 -86.4730 14 -85.8593 15 -86.5860
16 -86.5382 17 -86.1796 18 -86.7669 19 -85.8395 20 -86.7784
21 -85.8403 22 -87.0874 23 -86.6520 24 -86.6189 25 -86.1775
26 -73.0947 27 -72.7670 28 -72.6232 29 -72.3181 30 -72.3227
31 -72.8889 32 -72.7861 33 -73.0482 34 -72.9089 35 -72.5994
36 -72.5451 37 -72.5265 38 -73.0046 39 -72.6742 40 -72.6750
41 -72.9475 42 -72.1476 43 -72.6505 44 -72.5396 45 -72.5148
46 -72.6914 47 -73.1050 48 -73.3226 49 -72.1617 50 -72.7362
51 -72.9065 52 -72.7754 53 -72.7515 54 -72.8200 55 -73.0464
56 -72.9010 57 -65.3891 58 -64.9096 59 -65.0820 60 -64.7604
61 -64.7431 62 -65.2196 63 -64.5892 64 -64.8143 65 -49.9626
66 -50.1430 67 -49.9748 68 -49.9333 69 -50.8698 70 -49.9709
71 -50.1444 72 -30.4419 73 -36.2296 74 -35.6752 75 -36.0728
76 -35.8107 77 -35.6855 78 -36.0529 79 -35.4647 80 -34.4684
81 -34.3637 82 -34.1900 83 -34.3429 84 -34.1704 85 -34.4203
86 -34.2693 87 -34.3576 88 -34.4280 89 -34.3034 90 -34.2540
91 -34.0116 92 -34.2282 93 -34.1416 94 -35.5040
E-fermi : 4.5381 XC(G=0): -9.0592 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -18.0222 2.00000
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106 -2.3010 2.00000
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186 2.3367 2.00000
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190 4.5427 0.96141
191 5.0838 -0.00079
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195 7.0065 -0.00000
196 7.0675 -0.00000
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199 7.5037 -0.00000
200 7.6057 -0.00000
201 7.9332 -0.00000
202 7.9931 -0.00000
203 8.0748 -0.00000
204 8.1968 -0.00000
205 8.2473 -0.00000
206 8.2763 -0.00000
207 8.3715 -0.00000
208 8.4594 -0.00000
209 8.5307 -0.00000
210 8.5764 -0.00000
211 8.7226 -0.00000
212 8.7798 -0.00000
213 8.8536 -0.00000
214 8.8803 -0.00000
215 8.9544 -0.00000
216 8.9844 -0.00000
217 9.0458 -0.00000
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219 9.1370 -0.00000
220 9.2595 -0.00000
221 9.3115 -0.00000
222 9.3916 -0.00000
223 9.4427 -0.00000
224 9.5620 -0.00000
225 9.5724 -0.00000
226 9.6198 -0.00000
227 9.6562 -0.00000
228 9.7248 -0.00000
229 9.8713 0.00000
230 9.9469 0.00000
231 9.9899 0.00000
232 10.0186 0.00000
233 10.0379 0.00000
234 10.1241 0.00000
235 10.1987 0.00000
236 10.2438 0.00000
237 10.2999 0.00000
238 10.3312 0.00000
239 10.4299 0.00000
240 10.4726 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2728 2.00000
2 -18.1763 2.00000
3 -18.0254 2.00000
4 -17.7157 2.00000
5 -17.6823 2.00000
6 -17.6023 2.00000
7 -17.4268 2.00000
8 -17.4041 2.00000
9 -17.3046 2.00000
10 -17.2484 2.00000
11 -17.2101 2.00000
12 -17.0768 2.00000
13 -17.0299 2.00000
14 -16.9311 2.00000
15 -16.9083 2.00000
16 -16.8124 2.00000
17 -16.7671 2.00000
18 -16.7492 2.00000
19 -16.6977 2.00000
20 -16.6396 2.00000
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22 -16.5228 2.00000
23 -16.5143 2.00000
24 -16.4499 2.00000
25 -16.3984 2.00000
26 -16.3163 2.00000
27 -16.2586 2.00000
28 -16.2411 2.00000
29 -16.2105 2.00000
30 -16.1189 2.00000
31 -15.8819 2.00000
32 -13.9331 2.00000
33 -13.5132 2.00000
34 -13.4356 2.00000
35 -13.2787 2.00000
36 -13.0218 2.00000
37 -12.9288 2.00000
38 -12.6992 2.00000
39 -12.6044 2.00000
40 -9.9995 2.00000
41 -9.9494 2.00000
42 -9.6342 2.00000
43 -9.4854 2.00000
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48 -7.3464 2.00000
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50 -6.8626 2.00000
51 -6.7372 2.00000
52 -6.6881 2.00000
53 -6.5819 2.00000
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55 -6.2976 2.00000
56 -6.2280 2.00000
57 -6.1911 2.00000
58 -5.9277 2.00000
59 -5.7954 2.00000
60 -5.6423 2.00000
61 -5.4146 2.00000
62 -5.3630 2.00000
63 -5.3373 2.00000
64 -5.0628 2.00000
65 -4.9226 2.00000
66 -4.8949 2.00000
67 -4.7578 2.00000
68 -4.6610 2.00000
69 -4.6220 2.00000
70 -4.5497 2.00000
71 -4.4842 2.00000
72 -4.3834 2.00000
73 -4.3446 2.00000
74 -4.2134 2.00000
75 -4.1276 2.00000
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86 -3.5030 2.00000
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105 -2.3921 2.00000
106 -2.3247 2.00000
107 -2.2659 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
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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 -4189.58659 -4092.23366 -3684.94811 344.27308 -382.78060 216.96515
Hartree 2609.45596 2579.88737 2851.73320 -0.98073 -253.37002 52.14838
E(xc) -1641.76617 -1641.35456 -1641.71368 0.28905 -0.50186 0.59713
Local -3686.66599 -3703.47915 -4387.94154 -315.14667 626.59776 -242.16990
n-local -103.73961 -100.56038 -97.98927 14.36859 -2.12404 -1.10326
augment 90.32963 88.83913 86.08848 -2.96637 -0.60109 -1.06903
Kinetic 6448.72904 6395.16763 6399.04663 -50.31364 10.34453 -33.96636
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.1339227 3.6440359 1.6533887 -10.4766911 -2.4353250 -8.5978909
in kB 6.3152684 5.5668832 2.5258317 -16.0049233 -3.7203722 -13.1347373
external PRESSURE = 4.8026611 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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0.608E+02 -.573E+02 -.370E+02 -.608E+02 0.566E+02 0.367E+02 0.284E-01 0.616E+00 0.329E+00 0.112E-02 -.135E-02 0.229E-02
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0.143E+02 0.394E+02 0.235E+02 -.161E+02 -.434E+02 -.266E+02 0.176E+01 0.403E+01 0.310E+01 0.289E-03 -.338E-03 -.464E-03
0.213E+02 -.589E+02 -.460E+02 -.229E+02 0.643E+02 0.499E+02 0.152E+01 -.550E+01 -.398E+01 -.883E-04 -.444E-05 0.364E-03
-----------------------------------------------------------------------------------------------
0.491E+02 -.128E+03 -.276E+02 0.995E-13 0.114E-12 0.924E-13 -.491E+02 0.128E+03 0.277E+02 -.756E-02 -.657E-04 0.142E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.02735 6.62634 8.49956 -0.005114 -0.008451 -0.024640
7.97279 5.60591 8.33893 -0.050822 0.008901 0.002975
3.66729 4.54112 -0.01832 0.009268 -0.008918 0.013572
2.07112 8.16749 2.51460 0.025073 0.023777 -0.045477
6.89198 8.36558 0.31864 -0.016328 0.023488 0.027907
6.21675 5.50838 6.84529 0.022947 -0.016213 0.009500
2.21241 1.25972 5.12856 -0.014876 -0.049659 0.000305
5.39421 4.63851 2.53609 0.001500 0.006398 0.004597
5.41648 1.03361 9.45220 0.003088 -0.033740 0.003155
0.15974 4.84276 5.47968 -0.031082 -0.001595 -0.011035
4.43440 0.08363 6.90368 0.005283 0.025686 -0.003456
2.22008 2.52389 9.91803 -0.021946 0.033841 0.012615
9.92449 1.25418 9.00501 0.037709 0.013482 0.016131
8.66146 8.81454 4.23415 -0.024731 -0.008803 -0.000139
5.91509 1.68743 2.16566 0.038107 -0.006217 0.015169
9.94403 6.99168 0.58251 -0.029387 -0.056518 -0.001922
8.74988 3.57548 7.51391 -0.020646 -0.009559 -0.013154
6.13443 2.57587 7.08032 -0.028956 -0.000753 0.001163
1.36358 2.03371 2.39470 -0.016945 0.031128 0.006025
5.83690 8.14686 5.41142 0.005457 0.041667 0.014406
0.25037 9.61827 6.56455 0.011569 0.028621 -0.039067
4.98337 8.99075 2.64047 -0.016298 -0.026451 0.003389
0.21938 6.99981 7.69098 0.011055 -0.019181 0.004924
8.39721 5.83425 3.13957 0.009349 -0.029643 -0.009208
9.18764 1.23472 1.86497 0.046760 0.000326 -0.007570
5.93927 7.39050 9.56578 -0.003968 -0.006798 0.002495
5.03232 4.61044 0.90278 -0.016776 0.011186 0.000402
2.05695 1.00480 3.51588 -0.003390 -0.042447 0.010402
2.25701 1.53549 1.06982 0.030116 -0.005409 -0.033252
3.62531 3.10646 9.22616 0.021953 -0.010115 0.014420
5.48017 4.02792 6.68820 -0.004245 0.005415 -0.007954
6.16699 8.26796 1.79183 0.012110 -0.001187 0.004810
6.16607 6.55529 5.56221 0.013062 -0.008332 0.006439
4.19423 0.39615 8.50081 0.005412 0.010149 -0.002920
5.03901 1.54021 0.78384 0.005929 0.006728 -0.011251
8.38911 7.42728 3.44384 -0.010276 0.023441 0.007048
6.09304 2.32375 8.68466 0.024495 0.021916 -0.015165
5.42401 1.29489 6.36437 0.000246 0.014513 -0.013908
0.44779 6.48917 9.26555 0.023493 0.017652 -0.008251
1.34088 1.69878 8.81731 -0.053601 -0.014425 -0.012849
1.37348 4.38999 4.49979 -0.009920 0.031935 -0.005156
8.74579 6.99034 7.56195 -0.003711 0.011375 -0.019845
1.06930 7.85617 1.22143 0.021897 0.011779 0.026730
7.69755 2.60784 6.63349 -0.007938 0.019263 0.014451
9.13183 2.68637 8.85867 -0.031100 0.029914 -0.017263
6.88428 5.29851 2.79438 0.013041 -0.001904 0.000173
4.82189 8.28848 4.12417 0.015959 0.003411 0.030683
5.04325 8.68298 6.79897 0.003140 -0.009250 -0.014803
9.87897 8.63916 5.33280 -0.002667 -0.013536 -0.014583
3.53178 8.79140 1.89588 0.010178 0.002256 0.039235
5.54376 0.32777 2.99034 0.009813 -0.014693 0.004307
0.76779 5.96748 6.51811 0.013993 0.008978 0.000535
10.02681 3.56293 6.46041 -0.020544 0.020907 -0.014856
9.03176 5.16055 4.52745 0.029878 -0.004354 0.062836
2.89597 2.75390 5.33358 0.026041 -0.049391 -0.009503
9.63373 0.66014 0.35712 0.017442 0.014233 0.006496
3.63307 6.01453 9.24569 0.000746 -0.018654 0.008962
8.60188 8.07161 0.38265 0.005390 -0.002900 0.007044
3.19297 0.01113 5.76009 -0.008816 -0.002061 -0.014549
1.16341 8.45304 7.48379 -0.022507 -0.016716 0.011094
5.35618 3.01019 3.06771 0.002103 -0.010966 0.011806
7.60783 1.93601 1.74443 -0.037250 0.019696 0.002510
0.75899 0.97789 5.93304 -0.003475 0.002728 -0.008188
3.72839 5.01391 4.72278 0.007606 0.037345 0.014028
6.74676 9.95279 9.57487 -0.019303 0.001076 -0.010509
9.35045 -0.00742 3.18747 0.007145 -0.004608 -0.006646
1.92852 4.19919 0.52749 -0.012530 -0.034918 -0.000825
9.22307 0.01575 7.83733 0.005846 0.011154 -0.014444
3.94659 5.48873 3.34469 -0.012767 0.001932 0.013944
7.21921 9.30008 5.24700 0.017181 -0.011183 0.003189
9.51711 5.53777 1.68555 0.023511 0.000997 -0.007679
2.66141 4.01883 4.85791 -0.000411 -0.040112 0.037430
2.69087 6.30355 8.96784 0.015828 -0.045456 -0.020491
9.01586 9.01849 0.31247 0.001056 -0.001777 -0.021538
3.26538 9.35726 5.14261 0.019976 0.011697 0.028571
2.06313 8.21499 7.05539 -0.022351 0.020413 0.032157
5.07870 2.85829 4.03799 -0.019698 -0.008520 0.020774
7.62281 2.70955 1.06430 0.014009 0.014464 -0.039433
0.16541 1.78566 6.14143 0.013565 0.004975 -0.025320
6.92402 9.61363 8.54356 -0.012929 0.008462 0.001779
9.61015 0.67996 4.02348 -0.008488 -0.008515 0.009954
1.25258 4.87560 0.00345 0.008377 0.013136 -0.012238
8.35911 0.53086 7.40640 -0.018104 0.041718 -0.041310
4.10074 6.56704 3.35889 0.031003 0.008849 0.018131
7.60619 9.42420 6.26422 -0.010890 0.016227 -0.016244
0.29997 5.20049 2.13578 0.006804 -0.008139 0.008358
7.60152 0.42084 9.84070 -0.001361 -0.027868 -0.012447
0.18826 9.71809 2.96615 0.009911 -0.009639 -0.010900
1.70081 4.15095 1.60345 -0.030939 0.020368 -0.021801
8.87456 9.30604 8.39941 -0.001093 -0.003443 0.014070
3.06349 5.32438 2.69395 0.009116 0.019121 -0.001102
6.80224 0.10200 4.92968 0.000864 -0.022254 0.012312
9.15458 4.70701 1.06038 -0.021840 0.035169 0.024558
3.48145 5.82547 5.29939 -0.015381 -0.056620 -0.005078
-----------------------------------------------------------------------------------
total drift: 0.023797 -0.052180 0.069514
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.9377124615 eV
energy without entropy= -629.8824428641 energy(sigma->0) = -629.91928926
d Force = 0.3493972E-02[ 0.181E-02, 0.517E-02] d Energy = 0.3732951E-02-0.239E-03
d Force =-0.5485845E+00[-0.521E+00,-0.577E+00] d Ewald =-0.5485827E+00-0.189E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003733 1 .order -0.003494 -0.005174 -0.001814
(g-gl).g = 0.979E-02 g.g = 0.901E-02 gl.gl = 0.949E-02
g(Force) = 0.901E-02 g(Stress)= 0.000E+00 ortho =-0.381E-03
gamma = 1.03163
trial = 0.60019
opt step = 0.80618 (harmonic = 0.92427) maximal distance =0.01566953
next E = -629.938033 (d E = -0.00405)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.1796352E-03 (-0.3577254E-01)
number of electron 378.9999664 magnetization
augmentation part 18.6599904 magnetization
free energy = -0.629937533687E+03 energy without entropy= -0.629882259414E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 2) ---------------------------------------
eigenvalue-minimisations : 4376
total energy-change (2. order) :-0.6735803E-03 (-0.7629500E-03)
number of electron 378.9999664 magnetization
augmentation part 18.6602083 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8428
0.8428
free energy = -0.629938207267E+03 energy without entropy= -0.629882929330E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 3) ---------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) : 0.4431244E-04 (-0.1426849E-04)
number of electron 378.9999664 magnetization
augmentation part 18.6599176 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5040
0.9971 2.0109
free energy = -0.629938162954E+03 energy without entropy= -0.629882884441E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 4) ---------------------------------------
eigenvalue-minimisations : 4448
total energy-change (2. order) : 0.1219242E-04 (-0.1601757E-04)
number of electron 378.9999664 magnetization
augmentation part 18.6597092 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2728
2.1314 0.9306 0.7563
free energy = -0.629938150762E+03 energy without entropy= -0.629882870926E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 5) ---------------------------------------
eigenvalue-minimisations : 3184
total energy-change (2. order) : 0.4585418E-06 (-0.3230507E-05)
number of electron 378.9999664 magnetization
augmentation part 18.6597092 magnetization
free energy = -0.629938150303E+03 energy without entropy= -0.629882868624E+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 -86.2814 7 -86.3470 8 -86.2466 9 -86.4771 10 -86.9989
11 -87.0628 12 -86.3187 13 -86.4737 14 -85.8608 15 -86.5850
16 -86.5354 17 -86.1806 18 -86.7668 19 -85.8418 20 -86.7800
21 -85.8417 22 -87.0876 23 -86.6519 24 -86.6116 25 -86.1790
26 -73.0945 27 -72.7672 28 -72.6242 29 -72.3216 30 -72.3242
31 -72.8874 32 -72.7841 33 -73.0501 34 -72.9099 35 -72.5998
36 -72.5430 37 -72.5265 38 -73.0046 39 -72.6730 40 -72.6754
41 -72.9508 42 -72.1493 43 -72.6491 44 -72.5420 45 -72.5152
46 -72.6855 47 -73.1063 48 -73.3239 49 -72.1632 50 -72.7341
51 -72.9057 52 -72.7775 53 -72.7546 54 -72.8150 55 -73.0453
56 -72.9016 57 -65.3914 58 -64.9105 59 -65.0821 60 -64.7618
61 -64.7412 62 -65.2211 63 -64.5887 64 -64.8135 65 -49.9633
66 -50.1442 67 -49.9763 68 -49.9338 69 -50.8681 70 -49.9727
71 -50.1399 72 -30.4406 73 -36.2300 74 -35.6753 75 -36.0692
76 -35.8136 77 -35.6866 78 -36.0540 79 -35.4617 80 -34.4676
81 -34.3649 82 -34.1927 83 -34.3410 84 -34.1666 85 -34.4216
86 -34.2623 87 -34.3585 88 -34.4283 89 -34.3020 90 -34.2540
91 -34.0104 92 -34.2330 93 -34.1333 94 -35.5000
E-fermi : 4.5365 XC(G=0): -9.0592 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 -4190.32520 -4091.58740 -3684.68039 343.93548 -383.06486 216.70042
Hartree 2608.83644 2580.23804 2852.13620 -1.08643 -253.37471 52.09713
E(xc) -1641.76440 -1641.35278 -1641.71332 0.29000 -0.50036 0.59874
Local -3685.28553 -3704.49603 -4388.64899 -314.67505 626.84102 -241.82993
n-local -103.72707 -100.52826 -97.95784 14.34986 -2.14891 -1.12542
augment 90.32866 88.83386 86.08566 -2.96705 -0.59784 -1.06766
Kinetic 6448.71368 6395.13532 6399.05838 -50.37288 10.36671 -33.99156
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.1542491 3.6204185 1.6573786 -10.5260749 -2.4789516 -8.6182925
in kB 6.3463204 5.5308036 2.5319270 -16.0803655 -3.7870192 -13.1659041
external PRESSURE = 4.8030170 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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-----------------------------------------------------------------------------------------------
0.491E+02 -.128E+03 -.277E+02 0.455E-12 -.142E-12 0.142E-12 -.491E+02 0.128E+03 0.278E+02 -.766E-02 -.639E-02 0.381E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.02633 6.62607 8.50002 -0.006848 -0.002442 -0.020099
7.97305 5.60687 8.34075 -0.062315 0.006759 0.001957
3.66742 4.54096 -0.01721 0.010735 -0.015460 0.012645
2.07122 8.16694 2.51428 0.029026 0.025623 -0.050994
6.89197 8.36531 0.31818 -0.029233 0.026110 0.034564
6.21609 5.50886 6.84643 0.031106 -0.027079 0.019611
2.21290 1.25849 5.12705 -0.016795 -0.044113 0.023498
5.39481 4.63826 2.53620 0.007860 0.010829 0.014582
5.41615 1.03375 9.45197 0.005557 -0.034789 0.008106
0.16015 4.84263 5.48081 -0.056190 0.006574 -0.025991
4.43428 0.08366 6.90370 0.005815 0.031649 -0.009018
2.22005 2.52340 9.91834 -0.025323 0.046740 0.003656
9.92340 1.25559 9.00502 0.048747 0.002512 0.015899
8.66150 8.81490 4.23476 -0.028263 -0.036723 -0.020637
5.91572 1.68769 2.16530 0.031926 -0.011730 0.019299
9.94414 6.99256 0.58194 -0.029219 -0.076267 0.004472
8.74875 3.57671 7.51435 -0.017005 -0.013391 -0.012311
6.13448 2.57620 7.07961 -0.048053 -0.000864 0.014828
1.36469 2.03144 2.39428 -0.023863 0.036745 0.013875
5.83705 8.14693 5.41205 0.003375 0.031902 0.009419
0.25049 9.61928 6.56453 0.004290 0.031546 -0.047050
4.98366 8.99093 2.64065 -0.016782 -0.025830 0.003270
0.21861 7.00084 7.69116 0.017493 -0.028803 0.008154
8.39780 5.83475 3.14016 0.006115 -0.062638 -0.029364
9.18783 1.23445 1.86496 0.050300 -0.003408 -0.010952
5.93881 7.39034 9.56573 -0.006041 -0.009769 0.000911
5.03301 4.61084 0.90336 -0.026027 0.006849 -0.019448
2.05773 1.00194 3.51534 -0.007614 -0.045690 -0.014680
2.25701 1.53370 1.06899 0.036161 -0.009001 -0.036530
3.62471 3.10674 9.22599 0.023703 -0.006176 0.021792
5.47959 4.02833 6.68853 -0.000916 0.006423 -0.009074
6.16707 8.26803 1.79177 0.016507 0.000535 -0.001384
6.16654 6.55532 5.56348 0.010290 0.002045 -0.000816
4.19386 0.39614 8.50084 0.002301 0.010760 -0.007431
5.03901 1.54068 0.78378 0.010051 0.005347 -0.016670
8.38920 7.42656 3.44456 -0.008464 0.078723 0.024456
6.09226 2.32380 8.68414 0.028727 0.022955 -0.019917
5.42393 1.29514 6.36396 -0.004581 0.007092 -0.012138
0.44750 6.48879 9.26528 0.025767 0.020805 -0.009426
1.34007 1.70022 8.81670 -0.059957 -0.015857 -0.007001
1.37332 4.38947 4.50050 -0.024976 0.037010 -0.006468
8.74524 6.99078 7.56278 -0.007708 0.018152 -0.026572
1.06918 7.85692 1.22071 0.028722 0.018282 0.030305
7.69728 2.60872 6.63330 -0.001536 0.018738 0.011222
9.13056 2.68726 8.85901 -0.035561 0.035645 -0.013064
6.88472 5.29856 2.79421 0.019455 -0.001567 0.003127
4.82259 8.28785 4.12432 0.012820 0.009951 0.025225
5.04340 8.68305 6.79955 0.004175 -0.008339 -0.017982
9.87971 8.63952 5.33227 0.000549 -0.006649 0.001819
3.53201 8.79176 1.89579 0.008972 0.000050 0.046039
5.54406 0.32830 2.99015 0.006901 -0.029935 0.006369
0.76730 5.96823 6.51869 0.015649 0.006440 -0.003280
10.02621 3.56342 6.46168 -0.012959 0.019894 -0.016931
9.03215 5.16045 4.52733 0.047379 -0.013523 0.085624
2.89610 2.75270 5.33120 0.029020 -0.041828 -0.010713
9.63393 0.65981 0.35690 0.014654 0.020873 0.003381
3.63253 6.01468 9.24733 -0.006897 -0.018077 0.005905
8.60154 8.07156 0.38184 0.011708 0.005667 0.007172
3.19309 0.01029 5.75952 0.001323 -0.018665 -0.013438
1.16203 8.45415 7.48486 -0.020622 -0.014730 0.012772
5.35659 3.00981 3.06774 0.005066 0.001591 0.001375
7.60839 1.93614 1.74440 -0.042398 0.022654 -0.001682
0.75961 0.97856 5.93253 -0.006668 0.002877 -0.008436
3.72831 5.01283 4.72211 0.008886 0.054581 0.020250
6.74630 9.95257 9.57438 -0.022412 0.004651 -0.011020
9.35016 -0.00830 3.18702 0.015860 0.003021 -0.013460
1.92871 4.19866 0.52927 -0.001188 -0.050395 0.008589
9.22233 0.01746 7.83650 0.007061 0.009941 -0.017217
3.94710 5.48838 3.34437 -0.017949 0.009214 0.012938
7.21893 9.30007 5.24677 0.028486 -0.014755 0.018545
9.51784 5.53858 1.68567 0.019876 -0.007701 -0.011811
2.66102 4.01814 4.85662 0.017030 -0.049599 0.048195
2.69002 6.29949 8.96550 0.022913 -0.045745 -0.019891
9.01526 9.01866 0.31125 0.000052 -0.004452 -0.021009
3.26730 9.35601 5.14216 0.016885 0.024969 0.036016
2.06330 8.21729 7.05940 -0.018778 0.018453 0.030737
5.07770 2.85798 4.03732 -0.022393 -0.011719 0.031432
7.62270 2.70935 1.06381 0.018276 0.014144 -0.038747
0.16827 1.78755 6.14322 0.015335 0.000328 -0.026827
6.92350 9.61423 8.54268 -0.011754 0.008536 0.006472
9.61122 0.67921 4.02255 -0.007650 -0.009403 0.011567
1.25248 4.87520 0.00639 0.002647 0.018619 -0.016607
8.35862 0.53249 7.40470 -0.015383 0.038651 -0.037416
4.09992 6.56719 3.35879 0.033159 -0.002535 0.018329
7.60616 9.42389 6.26415 -0.012819 0.017413 -0.020321
0.30101 5.20054 2.13513 -0.000367 -0.003967 0.006476
7.60067 0.42086 9.84087 0.001348 -0.027969 -0.014313
0.18765 9.71646 2.96447 0.002901 -0.007223 -0.008127
1.70219 4.14947 1.60572 -0.030925 0.021057 -0.029466
8.87422 9.30742 8.39846 -0.003501 -0.000411 0.012590
3.06415 5.32378 2.69345 0.010006 0.018745 -0.002087
6.80221 0.10185 4.92978 -0.002973 -0.013564 0.009353
9.15437 4.70779 1.06038 -0.017260 0.044091 0.030762
3.48220 5.82487 5.29892 -0.014794 -0.069980 -0.009763
-----------------------------------------------------------------------------------
total drift: 0.020816 -0.050865 0.077358
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.9381503034 eV
energy without entropy= -629.8828686237 energy(sigma->0) = -629.91972308
d Force = 0.4028715E-03[ 0.183E-03, 0.623E-03] d Energy = 0.4378419E-03-0.350E-04
d Force =-0.1753855E+00[-0.172E+00,-0.179E+00] d Ewald =-0.1753847E+00-0.843E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.6254039E-03 (-0.2342697E+00)
number of electron 378.9999673 magnetization
augmentation part 18.6595334 magnetization
free energy = -0.629937525358E+03 energy without entropy= -0.629882190697E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 2) ---------------------------------------
eigenvalue-minimisations : 4384
total energy-change (2. order) :-0.4429700E-02 (-0.5091160E-02)
number of electron 378.9999673 magnetization
augmentation part 18.6596121 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8736
0.8736
free energy = -0.629941955059E+03 energy without entropy= -0.629886580035E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 3) ---------------------------------------
eigenvalue-minimisations : 4624
total energy-change (2. order) : 0.3358976E-03 (-0.9702225E-04)
number of electron 378.9999673 magnetization
augmentation part 18.6590865 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5055
1.0071 2.0039
free energy = -0.629941619161E+03 energy without entropy= -0.629886226350E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 4) ---------------------------------------
eigenvalue-minimisations : 4448
total energy-change (2. order) : 0.1000919E-03 (-0.9809772E-04)
number of electron 378.9999673 magnetization
augmentation part 18.6585977 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2857
2.1083 0.9610 0.7877
free energy = -0.629941519069E+03 energy without entropy= -0.629886106252E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 5) ---------------------------------------
eigenvalue-minimisations : 4376
total energy-change (2. order) :-0.2870747E-05 (-0.2142586E-04)
number of electron 378.9999673 magnetization
augmentation part 18.6587847 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2668
2.3067 0.8649 0.9478 0.9478
free energy = -0.629941521940E+03 energy without entropy= -0.629886105265E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 6) ---------------------------------------
eigenvalue-minimisations : 4280
total energy-change (2. order) : 0.1215074E-05 (-0.8038368E-05)
number of electron 378.9999673 magnetization
augmentation part 18.6587847 magnetization
free energy = -0.629941520725E+03 energy without entropy= -0.629886099590E+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 -86.2797 7 -86.3457 8 -86.2490 9 -86.4787 10 -86.9877
11 -87.0736 12 -86.3262 13 -86.4713 14 -85.8537 15 -86.5820
16 -86.5416 17 -86.1736 18 -86.7655 19 -85.8526 20 -86.7757
21 -85.8394 22 -87.0916 23 -86.6403 24 -86.6274 25 -86.1863
26 -73.0897 27 -72.7720 28 -72.6289 29 -72.3260 30 -72.3242
31 -72.8884 32 -72.7872 33 -73.0391 34 -72.9186 35 -72.5932
36 -72.5405 37 -72.5191 38 -73.0147 39 -72.6729 40 -72.6816
41 -72.9443 42 -72.1432 43 -72.6433 44 -72.5398 45 -72.5113
46 -72.6942 47 -73.1059 48 -73.3255 49 -72.1552 50 -72.7382
51 -72.9013 52 -72.7650 53 -72.7541 54 -72.8190 55 -73.0506
56 -72.9079 57 -65.3936 58 -64.9129 59 -65.0868 60 -64.7524
61 -64.7399 62 -65.2243 63 -64.5941 64 -64.8048 65 -49.9669
66 -50.1423 67 -49.9871 68 -49.9282 69 -50.8655 70 -49.9697
71 -50.1490 72 -30.4439 73 -36.2344 74 -35.6770 75 -36.0809
76 -35.8130 77 -35.6789 78 -36.0490 79 -35.4662 80 -34.4710
81 -34.3624 82 -34.1951 83 -34.3184 84 -34.1586 85 -34.4297
86 -34.2697 87 -34.3636 88 -34.4238 89 -34.3154 90 -34.2397
91 -34.0120 92 -34.2378 93 -34.1469 94 -35.5179
E-fermi : 4.5252 XC(G=0): -9.0590 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -18.0245 2.00000
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4190.36208 -4091.97229 -3684.00679 343.81381 -383.05063 216.79421
Hartree 2608.15033 2580.76242 2852.55147 -1.24766 -253.39300 52.40548
E(xc) -1641.76557 -1641.34305 -1641.71635 0.28799 -0.49829 0.60161
Local -3684.44166 -3704.80476 -4389.73672 -314.25081 626.93116 -242.21018
n-local -103.61741 -100.63759 -97.82632 14.38403 -2.21662 -1.16463
augment 90.31093 88.82631 86.07092 -2.96968 -0.59228 -1.06912
Kinetic 6448.62228 6395.24102 6399.01905 -50.51366 10.48517 -34.03988
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.2744849 3.4497240 1.7329271 -10.4959781 -2.3344828 -8.6825105
in kB 6.5300010 5.2700387 2.6473401 -16.0343874 -3.5663186 -13.2640080
external PRESSURE = 4.8157933 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
-----------------------------------------------------------------------------------------------
0.467E+02 0.153E+02 0.669E+02 -.459E+02 -.194E+02 -.700E+02 -.759E+00 0.403E+01 0.309E+01 0.988E-03 -.105E-02 0.872E-03
0.374E+02 0.534E+02 -.847E+02 -.411E+02 -.576E+02 0.896E+02 0.362E+01 0.422E+01 -.495E+01 -.919E-03 -.214E-02 0.120E-02
0.374E+02 -.734E+02 -.923E+01 -.430E+02 0.741E+02 0.102E+02 0.559E+01 -.689E+00 -.961E+00 0.175E-03 -.259E-02 0.558E-03
0.328E+02 0.455E+02 -.840E+02 -.353E+02 -.478E+02 0.932E+02 0.246E+01 0.238E+01 -.915E+01 0.211E-03 0.216E-03 -.783E-04
-.289E+02 0.112E+02 0.141E+02 0.287E+02 -.553E+01 -.165E+02 0.199E+00 -.567E+01 0.240E+01 -.448E-03 0.302E-04 0.262E-03
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-----------------------------------------------------------------------------------------------
0.489E+02 -.128E+03 -.279E+02 -.153E-12 0.398E-12 -.384E-12 -.489E+02 0.128E+03 0.280E+02 -.863E-03 0.167E-01 -.938E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.02380 6.62539 8.50045 -0.008540 0.012996 0.006462
7.97172 5.60927 8.34495 -0.047431 0.009092 -0.005536
3.66805 4.54011 -0.01429 -0.006057 -0.023249 -0.005442
2.07236 8.16648 2.51198 0.014767 0.016850 -0.006483
6.89104 8.36552 0.31821 -0.026518 0.006142 -0.002274
6.21554 5.50909 6.84962 0.027241 -0.015568 -0.007330
2.21351 1.25434 5.12435 -0.011345 -0.024513 0.000911
5.39642 4.63804 2.53691 -0.008241 0.006866 0.020035
5.41557 1.03300 9.45169 0.013303 0.028903 0.002297
0.15934 4.84254 5.48256 0.023397 0.037671 0.013403
4.43418 0.08470 6.90347 0.000295 0.000060 -0.021638
2.21919 2.52372 9.91916 -0.030509 0.006694 -0.036120
9.92245 1.25888 9.00553 -0.039286 -0.012188 -0.024180
8.66072 8.81459 4.23550 0.014817 -0.005630 -0.015491
5.91813 1.68790 2.16509 -0.025811 -0.025820 0.005032
9.94348 6.99220 0.58079 0.019043 -0.018180 0.010508
8.74566 3.57906 7.51495 -0.006147 0.003228 -0.004764
6.13310 2.57693 7.07846 -0.021319 0.016423 0.018082
1.36645 2.02742 2.39376 0.014887 0.003935 0.011621
5.83751 8.14809 5.41376 0.019699 -0.038343 0.003688
0.25090 9.62256 6.56304 -0.030203 -0.023483 -0.018427
4.98380 8.99054 2.64115 0.019323 -0.009998 0.023299
0.21741 7.00227 7.69182 0.001280 -0.025978 -0.012586
8.39932 5.83397 3.14060 0.021829 -0.008107 0.019153
9.18981 1.23374 1.86458 -0.005810 0.008112 -0.007580
5.93758 7.38967 9.56564 -0.006705 -0.005008 0.006056
5.03377 4.61196 0.90407 -0.007271 0.000095 -0.009030
2.05925 0.99403 3.51366 -0.025750 -0.027210 -0.054753
2.25814 1.52935 1.06598 0.012418 0.005589 -0.003532
3.62409 3.10719 9.22627 0.004482 -0.002015 0.030414
5.47825 4.02946 6.68898 -0.000916 0.003108 -0.011995
6.16776 8.26821 1.79159 0.000202 0.003229 0.019176
6.16793 6.55545 5.56633 0.005443 0.025019 0.001494
4.19307 0.39645 8.50068 -0.005439 0.010313 -0.022550
5.03933 1.54193 0.78311 0.031005 0.000791 0.003658
8.38913 7.42736 3.44694 -0.017882 -0.035845 -0.017230
6.09137 2.32463 8.68234 0.008342 -0.021819 0.021240
5.42360 1.29593 6.36265 -0.017767 -0.008951 -0.016516
0.44764 6.48857 9.26438 0.023684 0.009210 0.027484
1.33638 1.70300 8.81508 0.027729 0.031984 0.025096
1.37220 4.38943 4.50192 0.014903 0.010039 0.007259
8.74375 6.99233 7.56385 -0.009499 0.011594 -0.021660
1.06980 7.85920 1.22002 -0.023272 -0.014736 -0.016770
7.69662 2.61128 6.63321 -0.037639 0.003679 -0.008961
9.12658 2.69037 8.85938 -0.008129 -0.007037 0.025893
6.88634 5.29863 2.79392 0.029070 -0.005503 0.005786
4.82457 8.28672 4.12544 -0.002889 0.025024 -0.009462
5.04389 8.68295 6.80031 -0.010018 0.030896 -0.003898
9.88140 8.64012 5.33111 -0.004329 0.015797 0.017734
3.53279 8.79258 1.89701 0.017627 0.003676 0.022030
5.54495 0.32857 2.98992 0.003568 -0.047114 0.001118
0.76668 5.97014 6.51992 0.010934 -0.021369 -0.024651
10.02446 3.56514 6.46406 -0.001632 0.000563 -0.005841
9.03450 5.15981 4.52970 -0.047351 0.026476 -0.009202
2.89727 2.74867 5.32545 0.028110 -0.029752 -0.006738
9.63484 0.65970 0.35650 0.007262 0.029023 -0.006421
3.63109 6.01446 9.25125 0.005884 -0.022306 0.005289
8.60113 8.07162 0.38022 0.001051 0.005390 0.012069
3.19340 0.00780 5.75781 0.027421 0.000684 0.049135
1.15824 8.45624 7.48769 -0.027708 0.023584 0.004443
5.35768 3.00900 3.06785 0.000958 0.023261 0.023378
7.60833 1.93716 1.74427 0.040770 0.023611 -0.028342
0.76083 0.98016 5.93112 -0.002595 0.011024 -0.015122
3.72840 5.01205 4.72121 -0.002643 -0.072525 -0.027263
6.74455 9.95220 9.57294 -0.005282 -0.004729 0.006096
9.35000 -0.01020 3.18560 0.020889 0.015194 -0.010093
1.92912 4.19588 0.53358 -0.012764 -0.002758 -0.016979
9.22087 0.02166 7.83409 -0.020006 0.018963 -0.013982
3.94770 5.48786 3.34406 0.000843 0.027187 0.017915
7.21917 9.29958 5.24683 0.016713 0.001980 0.013063
9.52011 5.54017 1.68559 0.006557 -0.014935 0.023279
2.66066 4.01502 4.85519 0.024282 0.006587 0.031439
2.68879 6.28883 8.95958 0.012722 -0.037967 -0.027408
9.01391 9.01891 0.30783 0.007991 -0.006571 -0.019151
3.27219 9.35394 5.14226 0.014042 -0.008251 0.005858
2.06310 8.22308 7.06944 0.002768 0.008012 0.023278
5.07474 2.85690 4.03678 -0.016246 -0.009403 0.008336
7.62301 2.70935 1.06151 0.017386 -0.005955 -0.021382
0.17524 1.79185 6.14644 0.003806 0.009254 -0.022763
6.92196 9.61586 8.54088 -0.006975 0.000201 0.004171
9.61340 0.67724 4.02079 -0.005783 -0.014086 0.007472
1.25232 4.87485 0.01256 0.023312 -0.001819 -0.006158
8.35701 0.53738 7.39969 0.019549 0.014853 -0.008950
4.09908 6.56747 3.35913 0.033353 -0.022282 0.016237
7.60570 9.42373 6.26335 0.002804 0.022141 0.011317
0.30336 5.20053 2.13386 -0.006284 0.000352 0.004448
7.59876 0.42004 9.84082 0.006285 -0.022004 -0.016570
0.18635 9.71251 2.96041 -0.006799 -0.004468 -0.000229
1.70437 4.14676 1.60997 -0.033758 0.017290 -0.017354
8.87335 9.31053 8.39667 -0.000366 0.025539 -0.010320
3.06596 5.32301 2.69223 -0.000104 0.016766 -0.006713
6.80205 0.10109 4.93029 -0.003588 -0.005169 0.004324
9.15336 4.71093 1.06133 -0.018041 0.022922 0.016547
3.48346 5.82135 5.29756 -0.041398 0.014770 0.048818
-----------------------------------------------------------------------------------
total drift: 0.015798 -0.057718 0.062188
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.9415207246 eV
energy without entropy= -629.8860995900 energy(sigma->0) = -629.92304701
d Force = 0.3277703E-02[ 0.120E-02, 0.536E-02] d Energy = 0.3370421E-02-0.927E-04
d Force =-0.2518964E+00[-0.240E+00,-0.264E+00] d Ewald =-0.2519009E+00 0.451E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003370 1 .order -0.003278 -0.005360 -0.001196
(g-gl).g = 0.657E-02 g.g = 0.771E-02 gl.gl = 0.901E-02
g(Force) = 0.771E-02 g(Stress)= 0.000E+00 ortho = 0.889E-03
gamma = 0.72946
trial = 0.64139
opt step = 0.79925 (harmonic = 0.82552) maximal distance =0.01251705
next E = -629.941669 (d E = -0.00352)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.6527707E-04 (-0.1425359E-01)
number of electron 378.9999675 magnetization
augmentation part 18.6588035 magnetization
free energy = -0.629941456663E+03 energy without entropy= -0.629886024028E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 2) ---------------------------------------
eigenvalue-minimisations : 4392
total energy-change (2. order) :-0.2756392E-03 (-0.3119435E-03)
number of electron 378.9999675 magnetization
augmentation part 18.6587419 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9009
0.9009
free energy = -0.629941732302E+03 energy without entropy= -0.629886290626E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 3) ---------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) : 0.1850530E-04 (-0.5805813E-05)
number of electron 378.9999675 magnetization
augmentation part 18.6586678 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5394
1.0017 2.0770
free energy = -0.629941713797E+03 energy without entropy= -0.629886267419E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 4) ---------------------------------------
eigenvalue-minimisations : 4312
total energy-change (2. order) : 0.4752579E-05 (-0.5268943E-05)
number of electron 378.9999675 magnetization
augmentation part 18.6586678 magnetization
free energy = -0.629941709044E+03 energy without entropy= -0.629886256992E+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 -86.7524 2 -84.7479 3 -86.4905 4 -86.0755 5 -86.5116
6 -86.2793 7 -86.3455 8 -86.2497 9 -86.4792 10 -86.9851
11 -87.0762 12 -86.3282 13 -86.4708 14 -85.8521 15 -86.5814
16 -86.5430 17 -86.1721 18 -86.7653 19 -85.8551 20 -86.7745
21 -85.8386 22 -87.0924 23 -86.6374 24 -86.6309 25 -86.1880
26 -73.0884 27 -72.7727 28 -72.6251 29 -72.3250 30 -72.3267
31 -72.8869 32 -72.7879 33 -73.0383 34 -72.9203 35 -72.5928
36 -72.5408 37 -72.5193 38 -73.0161 39 -72.6729 40 -72.6843
41 -72.9448 42 -72.1401 43 -72.6407 44 -72.5393 45 -72.5076
46 -72.6966 47 -73.1064 48 -73.3252 49 -72.1531 50 -72.7388
51 -72.9011 52 -72.7631 53 -72.7543 54 -72.8195 55 -73.0537
56 -72.9096 57 -65.3940 58 -64.9136 59 -65.0874 60 -64.7501
61 -64.7396 62 -65.2252 63 -64.5955 64 -64.8036 65 -49.9678
66 -50.1419 67 -49.9897 68 -49.9272 69 -50.8649 70 -49.9686
71 -50.1515 72 -30.4446 73 -36.2352 74 -35.6775 75 -36.0842
76 -35.8116 77 -35.6772 78 -36.0480 79 -35.4672 80 -34.4720
81 -34.3615 82 -34.1954 83 -34.3132 84 -34.1566 85 -34.4315
86 -34.2720 87 -34.3646 88 -34.4229 89 -34.3194 90 -34.2355
91 -34.0125 92 -34.2385 93 -34.1504 94 -35.5224
E-fermi : 4.5225 XC(G=0): -9.0590 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2923 2.00000
2 -18.1546 2.00000
3 -18.0215 2.00000
4 -17.7364 2.00000
5 -17.6433 2.00000
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63 -5.2127 2.00000
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96 -2.8815 2.00000
97 -2.7684 2.00000
98 -2.7638 2.00000
99 -2.6815 2.00000
100 -2.6604 2.00000
101 -2.5873 2.00000
102 -2.5251 2.00000
103 -2.4831 2.00000
104 -2.4611 2.00000
105 -2.3898 2.00000
106 -2.3019 2.00000
107 -2.2283 2.00000
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109 -2.1450 2.00000
110 -2.0877 2.00000
111 -2.0387 2.00000
112 -1.9180 2.00000
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114 -1.8287 2.00000
115 -1.7717 2.00000
116 -1.7033 2.00000
117 -1.6584 2.00000
118 -1.6136 2.00000
119 -1.5820 2.00000
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122 -1.4362 2.00000
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125 -1.2827 2.00000
126 -1.2557 2.00000
127 -1.2347 2.00000
128 -1.1832 2.00000
129 -1.1024 2.00000
130 -1.0415 2.00000
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132 -1.0039 2.00000
133 -0.9970 2.00000
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135 -0.8347 2.00000
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137 -0.7584 2.00000
138 -0.7427 2.00000
139 -0.6904 2.00000
140 -0.6478 2.00000
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144 -0.4909 2.00000
145 -0.4732 2.00000
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148 -0.3610 2.00000
149 -0.3364 2.00000
150 -0.3031 2.00000
151 -0.2849 2.00000
152 -0.2661 2.00000
153 -0.2454 2.00000
154 -0.1736 2.00000
155 -0.1068 2.00000
156 0.0020 2.00000
157 0.0076 2.00000
158 0.0371 2.00000
159 0.0910 2.00000
160 0.1506 2.00000
161 0.1785 2.00000
162 0.2295 2.00000
163 0.2557 2.00000
164 0.2974 2.00000
165 0.3470 2.00000
166 0.3847 2.00000
167 0.4486 2.00000
168 0.4776 2.00000
169 0.5355 2.00000
170 0.5588 2.00000
171 0.6044 2.00000
172 0.6554 2.00000
173 0.7761 2.00000
174 0.8186 2.00000
175 0.8468 2.00000
176 0.9124 2.00000
177 1.0291 2.00000
178 1.1194 2.00000
179 1.2284 2.00000
180 1.2748 2.00000
181 1.4863 2.00000
182 1.5574 2.00000
183 1.7000 2.00000
184 1.8687 2.00000
185 1.8824 2.00000
186 2.3533 2.00000
187 2.7162 2.00000
188 2.9049 2.00000
189 3.6084 2.00000
190 4.5270 0.96259
191 5.0809 -0.00057
192 5.9760 -0.00000
193 6.1844 -0.00000
194 6.6407 -0.00000
195 6.9936 -0.00000
196 7.0698 -0.00000
197 7.1275 -0.00000
198 7.4247 -0.00000
199 7.5032 -0.00000
200 7.6100 -0.00000
201 7.9332 -0.00000
202 7.9987 -0.00000
203 8.0729 -0.00000
204 8.1953 -0.00000
205 8.2403 -0.00000
206 8.2760 -0.00000
207 8.3702 -0.00000
208 8.4571 -0.00000
209 8.5246 -0.00000
210 8.5726 -0.00000
211 8.7187 -0.00000
212 8.7764 -0.00000
213 8.8562 -0.00000
214 8.8798 -0.00000
215 8.9534 -0.00000
216 8.9826 -0.00000
217 9.0418 -0.00000
218 9.0663 -0.00000
219 9.1380 -0.00000
220 9.2582 -0.00000
221 9.3090 -0.00000
222 9.3942 -0.00000
223 9.4424 -0.00000
224 9.5609 -0.00000
225 9.5770 -0.00000
226 9.6192 -0.00000
227 9.6567 -0.00000
228 9.7256 -0.00000
229 9.8726 0.00000
230 9.9458 0.00000
231 9.9918 0.00000
232 10.0168 0.00000
233 10.0407 0.00000
234 10.1220 0.00000
235 10.1959 0.00000
236 10.2446 0.00000
237 10.3010 0.00000
238 10.3278 0.00000
239 10.4332 0.00000
240 10.4727 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2748 2.00000
2 -18.1738 2.00000
3 -18.0246 2.00000
4 -17.7191 2.00000
5 -17.6802 2.00000
6 -17.6049 2.00000
7 -17.4278 2.00000
8 -17.3972 2.00000
9 -17.3039 2.00000
10 -17.2464 2.00000
11 -17.2102 2.00000
12 -17.0749 2.00000
13 -17.0335 2.00000
14 -16.9345 2.00000
15 -16.9070 2.00000
16 -16.8107 2.00000
17 -16.7699 2.00000
18 -16.7467 2.00000
19 -16.6999 2.00000
20 -16.6373 2.00000
21 -16.5864 2.00000
22 -16.5232 2.00000
23 -16.5170 2.00000
24 -16.4487 2.00000
25 -16.3965 2.00000
26 -16.3174 2.00000
27 -16.2552 2.00000
28 -16.2347 2.00000
29 -16.2081 2.00000
30 -16.1237 2.00000
31 -15.8757 2.00000
32 -13.9293 2.00000
33 -13.5211 2.00000
34 -13.4422 2.00000
35 -13.2790 2.00000
36 -13.0244 2.00000
37 -12.9259 2.00000
38 -12.6940 2.00000
39 -12.6126 2.00000
40 -10.0024 2.00000
41 -9.9430 2.00000
42 -9.6438 2.00000
43 -9.4930 2.00000
44 -9.2120 2.00000
45 -9.1383 2.00000
46 -8.5254 2.00000
47 -7.5222 2.00000
48 -7.3474 2.00000
49 -7.0969 2.00000
50 -6.8608 2.00000
51 -6.7378 2.00000
52 -6.6861 2.00000
53 -6.5825 2.00000
54 -6.4404 2.00000
55 -6.2942 2.00000
56 -6.2273 2.00000
57 -6.1917 2.00000
58 -5.9270 2.00000
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60 -5.6420 2.00000
61 -5.4146 2.00000
62 -5.3583 2.00000
63 -5.3371 2.00000
64 -5.0616 2.00000
65 -4.9230 2.00000
66 -4.8920 2.00000
67 -4.7583 2.00000
68 -4.6636 2.00000
69 -4.6219 2.00000
70 -4.5505 2.00000
71 -4.4835 2.00000
72 -4.3834 2.00000
73 -4.3447 2.00000
74 -4.2102 2.00000
75 -4.1317 2.00000
76 -4.1096 2.00000
77 -4.0552 2.00000
78 -3.9287 2.00000
79 -3.9053 2.00000
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81 -3.7005 2.00000
82 -3.6890 2.00000
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100 -2.5985 2.00000
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104 -2.4450 2.00000
105 -2.3906 2.00000
106 -2.3258 2.00000
107 -2.2659 2.00000
108 -2.1958 2.00000
109 -2.0924 2.00000
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111 -2.0304 2.00000
112 -1.9096 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
18.805 26.239 0.012 0.013 -0.002 0.022 0.026 -0.004
26.239 36.616 0.016 0.019 -0.003 0.031 0.036 -0.005
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0.022 0.031 7.891 -0.004 -0.002 14.721 -0.008 -0.003
0.026 0.036 -0.004 7.878 0.005 -0.008 14.697 0.009
-0.004 -0.005 -0.002 0.005 7.885 -0.003 0.009 14.710
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 -4190.37855 -4092.06689 -3683.83748 343.78589 -383.03869 216.81530
Hartree 2607.97438 2580.89283 2852.64701 -1.28918 -253.39072 52.47149
E(xc) -1641.76572 -1641.34039 -1641.71699 0.28755 -0.49762 0.60215
Local -3684.22418 -3704.88607 -4390.00420 -314.14845 626.93554 -242.28852
n-local -103.58982 -100.66346 -97.78413 14.39682 -2.23060 -1.17062
augment 90.30563 88.82335 86.06657 -2.97035 -0.59092 -1.06937
Kinetic 6448.59479 6395.26091 6399.00390 -50.54770 10.51166 -34.05133
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.2941833 3.3979621 1.7523417 -10.4854148 -2.3013513 -8.6908869
in kB 6.5600936 5.1909637 2.6769992 -16.0182502 -3.5157046 -13.2768044
external PRESSURE = 4.8093522 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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-----------------------------------------------------------------------------------------------
0.489E+02 -.128E+03 -.280E+02 0.462E-13 0.213E-12 0.107E-12 -.488E+02 0.128E+03 0.280E+02 -.474E-02 -.492E-02 0.151E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.02318 6.62522 8.50055 -0.008816 0.017000 0.012749
7.97139 5.60986 8.34599 -0.043786 0.010864 -0.008575
3.66821 4.53990 -0.01357 -0.007984 -0.023988 -0.007347
2.07264 8.16636 2.51141 0.010420 0.013989 0.000812
6.89081 8.36557 0.31821 -0.025787 0.001269 -0.011364
6.21541 5.50914 6.85041 0.026236 -0.012848 -0.015493
2.21366 1.25332 5.12368 -0.006343 -0.022957 -0.000200
5.39682 4.63799 2.53708 -0.012354 0.005678 0.021411
5.41543 1.03281 9.45162 0.015539 0.044648 0.001003
0.15914 4.84252 5.48299 0.043134 0.044787 0.023157
4.43416 0.08496 6.90342 -0.001188 -0.008210 -0.024656
2.21898 2.52379 9.91937 -0.030147 -0.003293 -0.048057
9.92221 1.25968 9.00566 -0.061054 -0.017519 -0.034184
8.66053 8.81451 4.23568 0.025884 0.002507 -0.013920
5.91873 1.68795 2.16504 -0.038790 -0.028837 0.004023
9.94332 6.99211 0.58051 0.029335 -0.003465 0.010680
8.74491 3.57964 7.51510 -0.004420 0.007043 -0.003499
6.13277 2.57711 7.07818 -0.014131 0.020617 0.019186
1.36688 2.02643 2.39363 0.022281 -0.003138 0.010210
5.83762 8.14838 5.41419 0.023532 -0.055977 0.002086
0.25099 9.62336 6.56267 -0.038865 -0.039292 -0.009229
4.98383 8.99045 2.64127 0.027893 -0.006111 0.028460
0.21712 7.00262 7.69199 -0.002086 -0.025557 -0.017947
8.39969 5.83378 3.14071 0.026397 0.005112 0.030423
9.19030 1.23356 1.86448 -0.020528 0.011394 -0.006103
5.93728 7.38950 9.56562 -0.006544 -0.003616 0.007112
5.03395 4.61224 0.90424 -0.002972 -0.002065 -0.007000
2.05963 0.99208 3.51324 -0.032102 -0.016802 -0.064096
2.25841 1.52828 1.06524 0.005380 0.011604 0.006164
3.62394 3.10730 9.22633 0.000401 -0.001429 0.031602
5.47792 4.02974 6.68909 0.000318 0.001961 -0.012877
6.16793 8.26826 1.79155 -0.004270 0.003862 0.024472
6.16827 6.55549 5.56703 0.003391 0.030695 0.000345
4.19288 0.39653 8.50064 -0.007272 0.010288 -0.026299
5.03941 1.54224 0.78295 0.035391 -0.000851 0.009221
8.38911 7.42755 3.44753 -0.020475 -0.064288 -0.028445
6.09115 2.32484 8.68190 0.003996 -0.032885 0.032624
5.42352 1.29613 6.36233 -0.020960 -0.013513 -0.016679
0.44768 6.48852 9.26416 0.023038 0.006351 0.037268
1.33547 1.70369 8.81468 0.051918 0.042798 0.033739
1.37192 4.38942 4.50226 0.025030 0.003326 0.008824
8.74339 6.99272 7.56412 -0.009024 0.008720 -0.020797
1.06995 7.85976 1.21985 -0.036700 -0.023937 -0.027901
7.69646 2.61191 6.63319 -0.046849 -0.001032 -0.014106
9.12560 2.69114 8.85947 0.000337 -0.019144 0.034398
6.88673 5.29865 2.79384 0.031257 -0.006236 0.006687
4.82506 8.28644 4.12571 -0.007648 0.029443 -0.018537
5.04401 8.68293 6.80050 -0.013892 0.040922 -0.000837
9.88181 8.64027 5.33083 -0.006367 0.021719 0.022087
3.53298 8.79279 1.89732 0.019374 0.004530 0.015872
5.54517 0.32863 2.98986 0.002205 -0.051600 0.000294
0.76653 5.97061 6.52022 0.010272 -0.029158 -0.030699
10.02403 3.56557 6.46464 0.001348 -0.004763 -0.003900
9.03508 5.15966 4.53029 -0.071907 0.036580 -0.033537
2.89756 2.74767 5.32404 0.027945 -0.025574 -0.002214
9.63506 0.65967 0.35640 0.004831 0.031011 -0.009086
3.63074 6.01441 9.25221 0.008132 -0.023052 0.003660
8.60103 8.07164 0.37982 -0.001588 0.005236 0.013925
3.19348 0.00718 5.75739 0.033671 0.006249 0.065020
1.15731 8.45675 7.48838 -0.029032 0.032816 0.001777
5.35795 3.00880 3.06787 -0.000565 0.028961 0.029015
7.60832 1.93741 1.74424 0.061436 0.023865 -0.035060
0.76113 0.98056 5.93077 -0.002231 0.013253 -0.016593
3.72843 5.01186 4.72099 -0.005624 -0.103844 -0.038798
6.74412 9.95211 9.57258 -0.001013 -0.007449 0.009071
9.34996 -0.01066 3.18525 0.022278 0.018415 -0.009080
1.92922 4.19520 0.53464 -0.015581 0.009239 -0.023740
9.22051 0.02269 7.83349 -0.025624 0.021412 -0.013649
3.94785 5.48774 3.34398 0.005257 0.031764 0.019710
7.21923 9.29946 5.24684 0.013739 0.006227 0.011710
9.52067 5.54056 1.68557 0.002366 -0.017121 0.032384
2.66057 4.01425 4.85484 0.026583 0.021206 0.028567
2.68849 6.28620 8.95812 0.011347 -0.036303 -0.028912
9.01358 9.01897 0.30699 0.009843 -0.007142 -0.018726
3.27339 9.35343 5.14228 0.013164 -0.015870 -0.001143
2.06305 8.22451 7.07191 0.008166 0.005551 0.021399
5.07401 2.85664 4.03664 -0.014719 -0.008742 0.002600
7.62309 2.70935 1.06094 0.017127 -0.010874 -0.017142
0.17696 1.79291 6.14724 0.001043 0.011289 -0.021880
6.92157 9.61626 8.54043 -0.005847 -0.001751 0.003705
9.61394 0.67675 4.02035 -0.005356 -0.015015 0.006658
1.25228 4.87477 0.01408 0.027824 -0.006278 -0.004009
8.35661 0.53859 7.39846 0.028420 0.008956 -0.001874
4.09888 6.56754 3.35922 0.033281 -0.027015 0.015764
7.60558 9.42369 6.26315 0.006557 0.023290 0.018970
0.30394 5.20052 2.13355 -0.007884 0.001499 0.003876
7.59829 0.41984 9.84080 0.007633 -0.020272 -0.017089
0.18604 9.71154 2.95941 -0.009463 -0.003541 0.001858
1.70490 4.14609 1.61101 -0.034499 0.016220 -0.014776
8.87313 9.31130 8.39623 0.000177 0.031614 -0.015794
3.06640 5.32282 2.69194 -0.002599 0.016355 -0.007820
6.80201 0.10090 4.93041 -0.003845 -0.002978 0.003042
9.15311 4.71170 1.06156 -0.018366 0.017782 0.012908
3.48377 5.82049 5.29722 -0.048028 0.035417 0.063142
-----------------------------------------------------------------------------------
total drift: 0.023647 -0.064555 0.059294
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.9417090439 eV
energy without entropy= -629.8862569920 energy(sigma->0) = -629.92322503
d Force = 0.1414549E-03[-0.113E-04, 0.294E-03] d Energy = 0.1883193E-03-0.469E-04
d Force =-0.5823394E-01[-0.575E-01,-0.590E-01] d Ewald =-0.5823410E-01 0.153E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.3371354E-03 (-0.2024982E+00)
number of electron 378.9999681 magnetization
augmentation part 18.6583860 magnetization
free energy = -0.629941376661E+03 energy without entropy= -0.629885915970E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 2) ---------------------------------------
eigenvalue-minimisations : 4352
total energy-change (2. order) :-0.3754410E-02 (-0.4234266E-02)
number of electron 378.9999681 magnetization
augmentation part 18.6586632 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8513
0.8513
free energy = -0.629945131071E+03 energy without entropy= -0.629889670649E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 3) ---------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) : 0.2407297E-03 (-0.7502383E-04)
number of electron 378.9999681 magnetization
augmentation part 18.6581704 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5240
0.9979 2.0500
free energy = -0.629944890342E+03 energy without entropy= -0.629889437382E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 4) ---------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) : 0.7618080E-04 (-0.8523922E-04)
number of electron 378.9999681 magnetization
augmentation part 18.6576747 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2892
2.1942 0.9334 0.7399
free energy = -0.629944814161E+03 energy without entropy= -0.629889378125E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 5) ---------------------------------------
eigenvalue-minimisations : 4392
total energy-change (2. order) :-0.3514648E-05 (-0.2029481E-04)
number of electron 378.9999681 magnetization
augmentation part 18.6578724 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2021
2.2903 0.8936 0.8123 0.8123
free energy = -0.629944817675E+03 energy without entropy= -0.629889380939E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 6) ---------------------------------------
eigenvalue-minimisations : 4096
total energy-change (2. order) : 0.4965739E-05 (-0.5902905E-05)
number of electron 378.9999681 magnetization
augmentation part 18.6578724 magnetization
free energy = -0.629944812710E+03 energy without entropy= -0.629889375243E+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 -86.7521 2 -84.7544 3 -86.4879 4 -86.0688 5 -86.5124
6 -86.2861 7 -86.3465 8 -86.2508 9 -86.4799 10 -86.9852
11 -87.0700 12 -86.3241 13 -86.4725 14 -85.8539 15 -86.5871
16 -86.5394 17 -86.1749 18 -86.7692 19 -85.8529 20 -86.7736
21 -85.8398 22 -87.0878 23 -86.6406 24 -86.6241 25 -86.1870
26 -73.0884 27 -72.7716 28 -72.6269 29 -72.3166 30 -72.3264
31 -72.8953 32 -72.7878 33 -73.0409 34 -72.9155 35 -72.5934
36 -72.5355 37 -72.5228 38 -73.0173 39 -72.6726 40 -72.6862
41 -72.9406 42 -72.1423 43 -72.6326 44 -72.5410 45 -72.5077
46 -72.6910 47 -73.1063 48 -73.3215 49 -72.1585 50 -72.7400
51 -72.9030 52 -72.7738 53 -72.7579 54 -72.8193 55 -73.0524
56 -72.9099 57 -65.3959 58 -64.9091 59 -65.0898 60 -64.7479
61 -64.7393 62 -65.2236 63 -64.5997 64 -64.8068 65 -49.9696
66 -50.1396 67 -49.9905 68 -49.9255 69 -50.8661 70 -49.9678
71 -50.1479 72 -30.4460 73 -36.2370 74 -35.6739 75 -36.0817
76 -35.8075 77 -35.6731 78 -36.0476 79 -35.4709 80 -34.4736
81 -34.3616 82 -34.1996 83 -34.3086 84 -34.1641 85 -34.4374
86 -34.2759 87 -34.3701 88 -34.4228 89 -34.3216 90 -34.2318
91 -34.0101 92 -34.2407 93 -34.1563 94 -35.5044
E-fermi : 4.5208 XC(G=0): -9.0588 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2929 2.00000
2 -18.1521 2.00000
3 -18.0232 2.00000
4 -17.7365 2.00000
5 -17.6434 2.00000
6 -17.6048 2.00000
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27 -16.2646 2.00000
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55 -6.3481 2.00000
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58 -5.8250 2.00000
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60 -5.6106 2.00000
61 -5.5087 2.00000
62 -5.4390 2.00000
63 -5.2124 2.00000
64 -4.9949 2.00000
65 -4.9259 2.00000
66 -4.8924 2.00000
67 -4.7866 2.00000
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69 -4.6370 2.00000
70 -4.5102 2.00000
71 -4.5017 2.00000
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73 -4.3420 2.00000
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94 -2.9579 2.00000
95 -2.9299 2.00000
96 -2.8820 2.00000
97 -2.7703 2.00000
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99 -2.6822 2.00000
100 -2.6605 2.00000
101 -2.5856 2.00000
102 -2.5243 2.00000
103 -2.4854 2.00000
104 -2.4634 2.00000
105 -2.3909 2.00000
106 -2.3039 2.00000
107 -2.2305 2.00000
108 -2.1839 2.00000
109 -2.1458 2.00000
110 -2.0891 2.00000
111 -2.0402 2.00000
112 -1.9180 2.00000
113 -1.8981 2.00000
114 -1.8295 2.00000
115 -1.7716 2.00000
116 -1.7035 2.00000
117 -1.6564 2.00000
118 -1.6121 2.00000
119 -1.5828 2.00000
120 -1.5026 2.00000
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122 -1.4378 2.00000
123 -1.3790 2.00000
124 -1.3073 2.00000
125 -1.2844 2.00000
126 -1.2571 2.00000
127 -1.2369 2.00000
128 -1.1843 2.00000
129 -1.1032 2.00000
130 -1.0421 2.00000
131 -1.0264 2.00000
132 -1.0047 2.00000
133 -0.9985 2.00000
134 -0.9080 2.00000
135 -0.8335 2.00000
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138 -0.7430 2.00000
139 -0.6908 2.00000
140 -0.6469 2.00000
141 -0.6358 2.00000
142 -0.5611 2.00000
143 -0.5140 2.00000
144 -0.4923 2.00000
145 -0.4731 2.00000
146 -0.4429 2.00000
147 -0.4020 2.00000
148 -0.3611 2.00000
149 -0.3348 2.00000
150 -0.3016 2.00000
151 -0.2844 2.00000
152 -0.2666 2.00000
153 -0.2453 2.00000
154 -0.1716 2.00000
155 -0.1065 2.00000
156 0.0024 2.00000
157 0.0077 2.00000
158 0.0387 2.00000
159 0.0904 2.00000
160 0.1493 2.00000
161 0.1778 2.00000
162 0.2287 2.00000
163 0.2558 2.00000
164 0.2973 2.00000
165 0.3452 2.00000
166 0.3867 2.00000
167 0.4490 2.00000
168 0.4779 2.00000
169 0.5350 2.00000
170 0.5564 2.00000
171 0.6040 2.00000
172 0.6543 2.00000
173 0.7746 2.00000
174 0.8183 2.00000
175 0.8474 2.00000
176 0.9160 2.00000
177 1.0254 2.00000
178 1.1150 2.00000
179 1.2284 2.00000
180 1.2717 2.00000
181 1.4889 2.00000
182 1.5614 2.00000
183 1.7026 2.00000
184 1.8690 2.00000
185 1.8799 2.00000
186 2.3617 2.00000
187 2.7137 2.00000
188 2.9063 2.00000
189 3.5984 2.00000
190 4.5252 0.96280
191 5.0770 -0.00060
192 5.9845 -0.00000
193 6.1789 -0.00000
194 6.6392 -0.00000
195 6.9954 -0.00000
196 7.0702 -0.00000
197 7.1260 -0.00000
198 7.4255 -0.00000
199 7.5044 -0.00000
200 7.6100 -0.00000
201 7.9308 -0.00000
202 8.0016 -0.00000
203 8.0735 -0.00000
204 8.1961 -0.00000
205 8.2388 -0.00000
206 8.2771 -0.00000
207 8.3716 -0.00000
208 8.4541 -0.00000
209 8.5224 -0.00000
210 8.5724 -0.00000
211 8.7184 -0.00000
212 8.7781 -0.00000
213 8.8586 -0.00000
214 8.8801 -0.00000
215 8.9543 -0.00000
216 8.9848 -0.00000
217 9.0392 -0.00000
218 9.0647 -0.00000
219 9.1385 -0.00000
220 9.2587 -0.00000
221 9.3078 -0.00000
222 9.3962 -0.00000
223 9.4453 -0.00000
224 9.5630 -0.00000
225 9.5782 -0.00000
226 9.6183 -0.00000
227 9.6566 -0.00000
228 9.7258 -0.00000
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230 9.9477 0.00000
231 9.9927 0.00000
232 10.0175 0.00000
233 10.0429 0.00000
234 10.1221 0.00000
235 10.1929 0.00000
236 10.2443 0.00000
237 10.3005 0.00000
238 10.3263 0.00000
239 10.4355 0.00000
240 10.4713 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2758 2.00000
2 -18.1709 2.00000
3 -18.0267 2.00000
4 -17.7188 2.00000
5 -17.6808 2.00000
6 -17.6051 2.00000
7 -17.4304 2.00000
8 -17.3971 2.00000
9 -17.3032 2.00000
10 -17.2466 2.00000
11 -17.2097 2.00000
12 -17.0757 2.00000
13 -17.0333 2.00000
14 -16.9325 2.00000
15 -16.9061 2.00000
16 -16.8118 2.00000
17 -16.7696 2.00000
18 -16.7485 2.00000
19 -16.7002 2.00000
20 -16.6374 2.00000
21 -16.5881 2.00000
22 -16.5251 2.00000
23 -16.5173 2.00000
24 -16.4504 2.00000
25 -16.3970 2.00000
26 -16.3177 2.00000
27 -16.2538 2.00000
28 -16.2365 2.00000
29 -16.2087 2.00000
30 -16.1189 2.00000
31 -15.8757 2.00000
32 -13.9307 2.00000
33 -13.5250 2.00000
34 -13.4448 2.00000
35 -13.2748 2.00000
36 -13.0161 2.00000
37 -12.9247 2.00000
38 -12.6907 2.00000
39 -12.6169 2.00000
40 -10.0037 2.00000
41 -9.9423 2.00000
42 -9.6467 2.00000
43 -9.4961 2.00000
44 -9.2115 2.00000
45 -9.1392 2.00000
46 -8.5263 2.00000
47 -7.5245 2.00000
48 -7.3475 2.00000
49 -7.0963 2.00000
50 -6.8618 2.00000
51 -6.7364 2.00000
52 -6.6865 2.00000
53 -6.5824 2.00000
54 -6.4406 2.00000
55 -6.2920 2.00000
56 -6.2262 2.00000
57 -6.1912 2.00000
58 -5.9277 2.00000
59 -5.7945 2.00000
60 -5.6417 2.00000
61 -5.4149 2.00000
62 -5.3585 2.00000
63 -5.3379 2.00000
64 -5.0600 2.00000
65 -4.9222 2.00000
66 -4.8921 2.00000
67 -4.7583 2.00000
68 -4.6635 2.00000
69 -4.6236 2.00000
70 -4.5511 2.00000
71 -4.4845 2.00000
72 -4.3844 2.00000
73 -4.3442 2.00000
74 -4.2092 2.00000
75 -4.1329 2.00000
76 -4.1095 2.00000
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78 -3.9300 2.00000
79 -3.9037 2.00000
80 -3.8132 2.00000
81 -3.6997 2.00000
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83 -3.6342 2.00000
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86 -3.5012 2.00000
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91 -3.2008 2.00000
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94 -3.0272 2.00000
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102 -2.5041 2.00000
103 -2.4533 2.00000
104 -2.4472 2.00000
105 -2.3898 2.00000
106 -2.3287 2.00000
107 -2.2663 2.00000
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109 -2.0924 2.00000
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175 0.8466 2.00000
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186 2.3877 2.00000
187 2.7609 2.00000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -18.2659 2.00000
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3 -18.0406 2.00000
4 -17.7523 2.00000
5 -17.6462 2.00000
6 -17.6250 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
18.805 26.239 0.012 0.013 -0.002 0.022 0.026 -0.004
26.239 36.616 0.016 0.019 -0.003 0.031 0.036 -0.005
0.012 0.016 4.233 -0.002 -0.001 7.891 -0.004 -0.002
0.013 0.019 -0.002 4.226 0.003 -0.004 7.878 0.005
-0.002 -0.003 -0.001 0.003 4.230 -0.002 0.005 7.885
0.022 0.031 7.891 -0.004 -0.002 14.721 -0.008 -0.003
0.026 0.036 -0.004 7.878 0.005 -0.008 14.697 0.009
-0.004 -0.005 -0.002 0.005 7.885 -0.003 0.009 14.710
total augmentation occupancy for first ion, spin component: 1
8.890 -4.385 0.358 3.033 0.285 -0.171 -1.092 -0.150
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0.358 -0.375 2.803 1.196 1.710 -0.822 -0.390 -0.610
3.033 -2.170 1.196 4.474 -0.073 -0.400 -1.250 -0.068
0.285 -0.190 1.710 -0.073 4.872 -0.609 -0.071 -1.493
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-1.092 0.682 -0.390 -1.250 -0.071 0.131 0.385 0.048
-0.150 0.102 -0.610 -0.068 -1.493 0.217 0.048 0.476
------------------------ 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 -4190.94420 -4091.12996 -3683.19435 343.36041 -383.27445 218.08723
Hartree 2607.80425 2581.19481 2853.45196 -1.76821 -253.49139 53.03853
E(xc) -1641.77017 -1641.34965 -1641.72821 0.28651 -0.49874 0.60001
Local -3683.48013 -3706.15662 -4391.49019 -313.06081 627.21563 -243.91619
n-local -103.62346 -100.57946 -97.67252 14.40963 -2.22531 -1.10202
augment 90.29545 88.80650 86.05255 -2.97004 -0.58864 -1.07819
Kinetic 6448.67351 6395.33953 6398.97228 -50.66613 10.59952 -34.20888
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.3329155 3.5028166 1.7691825 -10.4086495 -2.2633812 -8.5795117
in kB 6.6192636 5.3511467 2.7027264 -15.9009783 -3.4576988 -13.1066598
external PRESSURE = 4.8910455 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
-----------------------------------------------------------------------------------------------
0.472E+02 0.152E+02 0.671E+02 -.464E+02 -.192E+02 -.702E+02 -.770E+00 0.404E+01 0.311E+01 0.111E-02 -.136E-02 -.637E-03
0.372E+02 0.534E+02 -.847E+02 -.408E+02 -.576E+02 0.896E+02 0.362E+01 0.423E+01 -.498E+01 -.878E-03 -.986E-03 -.515E-03
0.377E+02 -.732E+02 -.940E+01 -.432E+02 0.739E+02 0.103E+02 0.551E+01 -.689E+00 -.945E+00 0.412E-04 -.555E-03 -.970E-03
0.330E+02 0.461E+02 -.838E+02 -.354E+02 -.485E+02 0.930E+02 0.245E+01 0.241E+01 -.915E+01 0.469E-03 -.273E-03 0.106E-02
-.290E+02 0.111E+02 0.142E+02 0.287E+02 -.547E+01 -.166E+02 0.237E+00 -.568E+01 0.238E+01 -.117E-02 -.611E-03 -.165E-02
-.137E+02 -.154E+02 -.589E+02 0.191E+02 0.164E+02 0.652E+02 -.540E+01 -.102E+01 -.633E+01 -.105E-03 -.787E-03 0.104E-02
0.140E+02 0.795E+01 -.578E+01 -.175E+02 -.115E+02 0.717E+01 0.349E+01 0.357E+01 -.143E+01 0.663E-03 0.148E-02 0.213E-02
0.167E+01 -.230E+02 -.141E+02 -.801E+01 0.215E+02 0.183E+02 0.635E+01 0.155E+01 -.418E+01 -.185E-02 0.149E-03 0.275E-03
-.169E+01 0.582E+02 -.205E+02 0.840E+01 -.607E+02 0.216E+02 -.672E+01 0.257E+01 -.111E+01 0.147E-03 0.131E-02 -.216E-02
0.462E+01 -.263E+02 0.322E+02 -.307E+01 0.235E+02 -.315E+02 -.152E+01 0.276E+01 -.706E+00 0.394E-03 0.127E-03 0.156E-02
0.533E+02 0.336E+02 -.835E+01 -.552E+02 -.328E+02 0.562E+01 0.195E+01 -.819E+00 0.274E+01 -.434E-04 0.792E-03 -.538E-03
0.475E+02 -.434E+02 -.826E-01 -.493E+02 0.469E+02 0.378E+01 0.177E+01 -.356E+01 -.370E+01 0.483E-03 0.164E-02 -.129E-02
-.925E+01 0.408E+02 0.949E+01 0.695E+01 -.413E+02 -.121E+02 0.226E+01 0.468E+00 0.258E+01 -.698E-04 0.236E-02 -.169E-02
0.457E+01 -.543E+02 0.325E+02 -.580E+01 0.579E+02 -.309E+02 0.126E+01 -.358E+01 -.167E+01 -.107E-03 -.769E-03 0.197E-02
-.658E+02 -.419E+02 -.414E+02 0.634E+02 0.436E+02 0.426E+02 0.229E+01 -.168E+01 -.116E+01 -.133E-02 0.898E-03 -.461E-03
0.689E+01 0.492E+02 -.338E+02 -.978E+01 -.505E+02 0.369E+02 0.292E+01 0.128E+01 -.307E+01 0.809E-04 -.244E-02 -.886E-03
0.213E+02 -.104E+03 -.442E+02 -.220E+02 0.107E+03 0.444E+02 0.666E+00 -.355E+01 -.207E+00 -.167E-03 -.186E-04 0.196E-04
0.546E+01 -.360E+02 0.426E+02 -.237E+01 0.352E+02 -.401E+02 -.311E+01 0.761E+00 -.258E+01 -.325E-03 0.880E-03 0.741E-03
0.104E+03 -.972E+02 -.186E+02 -.105E+03 0.101E+03 0.192E+02 0.106E+01 -.343E+01 -.563E+00 0.190E-03 0.148E-02 -.296E-03
-.237E+02 0.785E+01 -.170E+02 0.282E+02 -.401E+01 0.154E+02 -.453E+01 -.387E+01 0.157E+01 0.528E-03 -.944E-04 0.130E-02
-.268E+02 -.112E+02 -.142E+02 0.231E+02 0.128E+02 0.179E+02 0.364E+01 -.166E+01 -.363E+01 -.357E-03 0.125E-03 0.150E-03
0.438E+02 0.130E+02 0.252E+02 -.426E+02 -.134E+02 -.255E+02 -.112E+01 0.430E+00 0.303E+00 -.963E-04 -.728E-04 0.912E-03
-.629E+02 -.132E+02 -.160E+02 0.605E+02 0.147E+02 0.153E+02 0.239E+01 -.146E+01 0.658E+00 -.306E-03 -.101E-02 -.948E-03
-.422E+02 0.656E+02 0.566E+02 0.458E+02 -.635E+02 -.607E+02 -.358E+01 -.202E+01 0.414E+01 0.536E-03 -.587E-03 0.115E-02
-.256E+02 -.734E+02 -.809E+02 0.261E+02 0.708E+02 0.840E+02 -.553E+00 0.262E+01 -.313E+01 0.130E-02 0.927E-03 -.851E-03
0.361E+02 0.613E+02 0.108E+02 -.360E+02 -.638E+02 -.476E+01 -.159E+00 0.253E+01 -.606E+01 -.296E-02 -.319E-02 -.253E-02
-.711E+02 -.623E+02 0.405E+02 0.902E+02 0.635E+02 -.515E+02 -.191E+02 -.122E+01 0.110E+02 -.183E-02 0.199E-02 -.296E-02
0.176E+02 0.627E+02 0.612E+02 -.828E+01 -.831E+02 -.733E+02 -.939E+01 0.205E+02 0.121E+02 0.113E-02 -.167E-01 -.670E-02
0.231E+01 0.876E+02 -.339E+02 0.133E+02 -.114E+03 0.371E+02 -.156E+02 0.269E+02 -.316E+01 0.278E-02 -.418E-02 -.734E-02
0.589E+01 -.578E+02 0.112E+03 0.150E+02 0.472E+02 -.137E+03 -.209E+02 0.105E+02 0.251E+02 0.190E-03 0.142E-02 -.199E-03
0.840E+02 -.755E+02 0.306E+02 -.110E+03 0.770E+02 -.413E+02 0.265E+02 -.153E+01 0.107E+02 -.321E-02 0.757E-03 0.226E-02
-.232E+02 0.829E+02 0.818E+01 0.336E+02 -.991E+02 0.267E+01 -.103E+02 0.162E+02 -.108E+02 -.407E-03 0.334E-03 0.158E-02
-.853E+01 0.748E+02 0.101E+02 0.146E+02 -.868E+02 -.306E+02 -.609E+01 0.120E+02 0.205E+02 0.373E-02 0.360E-02 0.644E-02
0.157E+03 0.112E+03 -.685E+02 -.182E+03 -.117E+03 0.824E+02 0.254E+02 0.570E+01 -.139E+02 -.154E-02 0.217E-02 -.545E-02
0.595E+02 -.809E+01 -.366E+02 -.836E+02 0.159E+02 0.414E+02 0.241E+02 -.783E+01 -.483E+01 0.134E-02 0.539E-02 -.410E-02
-.402E+02 -.722E+01 0.466E+02 0.344E+02 0.113E+02 -.568E+02 0.571E+01 -.413E+01 0.102E+02 -.136E-02 -.573E-02 0.537E-02
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-.292E+02 -.140E+02 0.130E+03 0.325E+02 0.112E+02 -.155E+03 -.336E+01 0.276E+01 0.247E+02 -.403E-02 0.695E-03 -.211E-02
-.881E+02 0.743E+02 -.447E+02 0.102E+03 -.896E+02 0.484E+02 -.139E+02 0.153E+02 -.368E+01 0.926E-03 -.145E-02 -.823E-03
-.534E+02 0.224E+02 0.675E+02 0.657E+02 -.298E+02 -.926E+02 -.123E+02 0.744E+01 0.251E+02 -.531E-03 0.130E-01 -.207E-02
0.502E+02 -.458E+02 0.152E+03 -.570E+02 0.465E+02 -.179E+03 0.679E+01 -.746E+00 0.268E+02 -.182E-02 0.113E-02 0.262E-02
0.963E+02 -.212E+02 0.517E+01 -.117E+03 0.389E+02 -.181E+02 0.204E+02 -.177E+02 0.129E+02 -.372E-02 0.283E-02 -.286E-03
-.717E+02 -.143E+02 0.374E+00 0.778E+02 0.237E+02 -.104E+02 -.606E+01 -.940E+01 0.100E+02 -.162E-02 0.589E-03 -.188E-02
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0.189E+02 -.118E+03 -.128E+03 -.269E+02 0.130E+03 0.149E+03 0.801E+01 -.114E+02 -.208E+02 -.851E-02 0.606E-02 0.355E-03
-.289E+02 0.472E+02 0.386E+02 0.277E+02 -.450E+02 -.405E+02 0.118E+01 -.222E+01 0.191E+01 0.616E-02 0.266E-03 0.158E-02
0.120E+03 0.723E+02 -.163E+02 -.140E+03 -.825E+02 0.193E+02 0.203E+02 0.102E+02 -.296E+01 0.385E-02 0.138E-03 0.119E-02
0.564E+02 0.114E+03 -.992E+02 -.585E+02 -.129E+03 0.119E+03 0.211E+01 0.152E+02 -.193E+02 0.178E-03 0.438E-02 0.221E-02
-.821E+02 0.594E+02 0.560E+02 0.954E+02 -.799E+02 -.573E+02 -.133E+02 0.205E+02 0.132E+01 0.259E-02 0.206E-02 0.239E-02
0.102E+03 0.370E+02 0.113E+03 -.109E+03 -.316E+02 -.136E+03 0.667E+01 -.538E+01 0.234E+02 0.323E-02 0.156E-02 0.497E-02
-.290E+02 -.536E+02 -.808E+02 0.317E+02 0.562E+02 0.104E+03 -.267E+01 -.266E+01 -.228E+02 -.658E-03 -.519E-02 0.185E-02
-.151E+03 -.264E+02 0.305E+01 0.172E+03 0.294E+02 -.576E+01 -.212E+02 -.295E+01 0.270E+01 -.798E-03 -.284E-02 -.142E-03
-.487E+02 0.446E+02 0.396E+01 0.649E+02 -.660E+02 -.331E+01 -.162E+02 0.214E+02 -.646E+00 -.161E-02 0.373E-02 0.619E-02
0.379E+02 0.664E+02 0.400E+02 -.524E+02 -.724E+02 -.344E+02 0.145E+02 0.602E+01 -.567E+01 0.664E-03 0.219E-02 0.326E-02
-.501E+02 -.152E+01 -.667E+02 0.705E+02 -.255E+01 0.815E+02 -.204E+02 0.408E+01 -.149E+02 0.689E-02 -.995E-02 -.115E-01
-.404E+02 0.476E+02 -.632E+02 0.440E+02 -.667E+02 0.654E+02 -.354E+01 0.191E+02 -.217E+01 0.258E-02 0.497E-02 -.366E-03
0.470E+02 -.675E+02 0.225E+02 -.427E+02 0.705E+02 -.151E+02 -.432E+01 -.298E+01 -.744E+01 -.139E-02 -.510E-02 0.403E-02
-.126E+02 0.436E+02 -.887E+01 0.924E+01 -.523E+02 0.940E+01 0.333E+01 0.865E+01 -.513E+00 -.616E-03 -.103E-02 -.364E-02
0.546E+02 0.608E+02 -.344E+01 -.595E+02 -.578E+02 0.909E+01 0.491E+01 -.299E+01 -.563E+01 0.469E-02 -.157E-02 0.222E-02
-.112E+03 -.789E+01 -.716E+02 0.110E+03 0.172E+02 0.883E+02 0.160E+01 -.927E+01 -.167E+02 -.864E-02 0.388E-02 0.421E-02
-.232E+02 -.840E+01 -.516E+02 0.218E+02 0.935E+01 0.461E+02 0.137E+01 -.951E+00 0.552E+01 -.123E-02 0.224E-02 0.371E-02
-.738E+02 -.661E+02 -.622E+02 0.738E+02 0.600E+02 0.705E+02 0.111E+00 0.608E+01 -.833E+01 0.303E-02 0.512E-02 -.433E-02
0.323E+02 -.779E+01 0.194E+02 -.306E+02 0.395E+01 -.205E+02 -.165E+01 0.383E+01 0.106E+01 0.286E-02 0.519E-02 -.122E-02
-.228E+02 -.479E+02 -.656E+02 0.412E+02 0.355E+02 0.740E+02 -.184E+02 0.124E+02 -.834E+01 0.836E-03 -.982E-02 -.472E-02
-.609E+01 0.277E+02 -.224E+01 0.287E+01 -.283E+02 0.503E+01 0.323E+01 0.630E+00 -.277E+01 -.265E-02 0.301E-03 -.349E-02
0.157E+02 -.273E+02 0.175E+02 -.213E+02 0.254E+02 -.198E+02 0.560E+01 0.200E+01 0.226E+01 0.189E-02 -.175E-02 -.134E-02
0.610E+02 -.572E+02 -.373E+02 -.610E+02 0.566E+02 0.369E+02 0.254E-01 0.665E+00 0.322E+00 0.668E-03 -.231E-02 0.316E-02
0.592E+01 0.202E+02 0.468E+01 -.344E+01 -.206E+02 -.580E+01 -.249E+01 0.375E+00 0.111E+01 -.224E-02 0.538E-02 -.470E-02
0.342E+02 -.469E+02 0.680E+02 -.314E+02 0.475E+02 -.723E+02 -.278E+01 -.610E+00 0.428E+01 0.250E-04 -.219E-02 0.158E-03
-.312E+02 -.358E+02 0.224E+01 0.321E+02 0.345E+02 -.458E+01 -.892E+00 0.137E+01 0.234E+01 -.713E-04 -.536E-03 0.284E-02
-.131E+02 0.515E+02 0.165E+02 0.114E+02 -.492E+02 -.164E+02 0.162E+01 -.238E+01 -.145E+00 0.254E-02 -.297E-03 0.707E-03
-.190E+02 -.356E+02 0.662E+00 0.210E+02 0.378E+02 -.802E+00 -.194E+01 -.216E+01 0.143E+00 0.112E-02 -.368E-03 -.290E-03
0.453E+02 -.226E+02 0.211E+02 -.519E+02 0.244E+02 -.231E+02 0.652E+01 -.187E+01 0.192E+01 -.657E-05 -.641E-03 -.180E-03
-.272E+02 -.378E+02 -.221E-01 0.300E+02 0.440E+02 -.444E+00 -.274E+01 -.616E+01 0.450E+00 -.624E-04 0.703E-04 -.231E-03
0.156E+02 0.585E+02 0.344E+02 -.150E+02 -.641E+02 -.386E+02 -.551E+00 0.560E+01 0.426E+01 0.404E-03 0.855E-03 0.743E-03
-.646E+02 0.212E+02 0.167E+02 0.708E+02 -.226E+02 -.194E+02 -.623E+01 0.140E+01 0.271E+01 0.485E-03 -.107E-03 -.697E-04
0.597E+01 0.856E+01 -.541E+02 -.804E+01 -.962E+01 0.609E+02 0.205E+01 0.106E+01 -.674E+01 -.496E-03 0.382E-03 0.711E-03
-.145E+02 -.606E+02 0.317E+02 0.146E+02 0.657E+02 -.363E+02 -.144E+00 -.513E+01 0.458E+01 0.119E-03 0.235E-03 -.452E-03
0.337E+02 -.339E+02 0.149E+01 -.376E+02 0.396E+02 -.499E-01 0.389E+01 -.568E+01 -.146E+01 0.328E-03 0.258E-03 0.260E-03
-.956E+01 0.199E+02 0.403E+02 0.105E+02 -.216E+02 -.453E+02 -.896E+00 0.162E+01 0.499E+01 -.452E-03 0.226E-03 -.371E-03
0.164E+01 -.387E+02 -.219E+02 -.323E+00 0.419E+02 0.259E+02 -.131E+01 -.315E+01 -.391E+01 0.361E-03 0.321E-04 0.478E-03
0.264E+02 -.190E+02 0.123E+02 -.299E+02 0.224E+02 -.150E+02 0.352E+01 -.345E+01 0.268E+01 0.478E-04 -.363E-03 -.142E-04
0.304E+02 -.994E+01 0.217E+02 -.347E+02 0.126E+02 -.238E+02 0.426E+01 -.262E+01 0.219E+01 0.873E-04 0.420E-03 -.169E-03
0.120E+02 -.329E+02 0.808E+01 -.112E+02 0.386E+02 -.791E+01 -.816E+00 -.567E+01 -.143E+00 0.154E-03 -.477E-03 -.103E-03
-.144E+02 -.752E+01 -.369E+02 0.164E+02 0.817E+01 0.419E+02 -.195E+01 -.627E+00 -.504E+01 -.170E-03 0.496E-04 -.240E-05
-.364E+02 0.176E+02 -.151E+02 0.411E+02 -.194E+02 0.173E+02 -.464E+01 0.174E+01 -.221E+01 0.291E-04 -.197E-03 -.416E-04
-.286E+02 -.198E+02 -.109E+02 0.329E+02 0.229E+02 0.123E+02 -.428E+01 -.316E+01 -.138E+01 -.202E-03 0.510E-03 -.638E-03
-.364E+02 0.191E+02 0.115E+02 0.409E+02 -.211E+02 -.125E+02 -.456E+01 0.201E+01 0.970E+00 -.904E-04 0.251E-03 0.170E-03
0.171E+02 -.981E+01 -.422E+02 -.182E+02 0.969E+01 0.473E+02 0.105E+01 0.128E+00 -.515E+01 0.208E-03 -.201E-04 -.437E-03
0.115E+02 0.329E+02 -.177E+02 -.132E+02 -.373E+02 0.205E+02 0.177E+01 0.442E+01 -.279E+01 -.508E-03 -.467E-03 -.350E-03
0.445E+02 -.625E+01 0.315E+02 -.487E+02 0.554E+01 -.346E+02 0.423E+01 0.724E+00 0.308E+01 -.793E-04 -.618E-03 0.250E-04
-.157E+01 -.471E+02 0.151E+02 -.531E+00 0.520E+02 -.167E+02 0.210E+01 -.490E+01 0.159E+01 -.128E-03 -.178E-03 0.747E-03
0.145E+02 0.394E+02 0.235E+02 -.164E+02 -.435E+02 -.266E+02 0.182E+01 0.403E+01 0.310E+01 0.347E-03 -.206E-04 -.179E-03
0.213E+02 -.589E+02 -.462E+02 -.228E+02 0.643E+02 0.502E+02 0.152E+01 -.551E+01 -.401E+01 -.199E-03 0.346E-04 0.698E-03
-----------------------------------------------------------------------------------------------
0.491E+02 -.128E+03 -.278E+02 0.117E-12 0.313E-12 0.213E-12 -.490E+02 0.128E+03 0.279E+02 -.418E-02 0.179E-01 -.103E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.02071 6.62505 8.50125 -0.013990 0.012127 0.020152
7.96910 5.61226 8.34950 -0.011298 0.009976 -0.011274
3.66856 4.53854 -0.01118 -0.020562 -0.017092 -0.003828
2.07392 8.16631 2.50939 -0.010108 0.004092 0.012887
6.88932 8.36578 0.31795 0.001032 -0.016665 -0.014275
6.21560 5.50902 6.85285 0.008652 0.005094 -0.039752
2.21404 1.24905 5.12128 0.018298 -0.001553 -0.042115
5.39793 4.63794 2.53826 0.006876 0.019234 0.005386
5.41531 1.03328 9.45140 -0.011656 0.031060 -0.011752
0.15953 4.84358 5.48514 0.027744 0.014721 -0.021197
4.43405 0.08568 6.90259 0.018799 -0.013430 0.011385
2.21745 2.52399 9.91887 0.002498 -0.018354 -0.008256
9.91981 1.26215 9.00524 -0.048148 -0.012845 -0.041936
8.66050 8.81430 4.23598 0.034247 -0.002667 -0.033751
5.91988 1.68740 2.16496 -0.036734 -0.006044 0.014975
9.94348 6.99170 0.57976 0.025568 0.036354 0.024979
8.74205 3.58192 7.51555 0.003478 0.003608 0.007362
6.13119 2.57828 7.07765 -0.020369 -0.006471 0.008909
1.36901 2.02278 2.39342 0.029129 -0.008539 -0.020358
5.83863 8.14798 5.41576 0.013400 -0.027388 -0.003402
0.25037 9.62527 6.56112 -0.049754 -0.021024 0.029506
4.98466 8.98995 2.64244 0.029939 -0.012800 0.018435
0.21600 7.00324 7.69212 -0.012158 -0.004987 0.002059
8.40172 5.83321 3.14187 0.017261 0.013877 0.016200
9.19153 1.23322 1.86399 -0.035780 0.022996 -0.004847
5.93602 7.38882 9.56572 -0.008641 -0.000059 0.014212
5.03455 4.61319 0.90469 0.015118 -0.008474 0.017466
2.06017 0.98463 3.51012 -0.020809 -0.026641 -0.023482
2.25955 1.52471 1.06273 -0.010486 0.034429 0.013705
3.62339 3.10766 9.22739 -0.004260 -0.007727 0.022649
5.47674 4.03079 6.68917 -0.006958 0.009349 -0.011029
6.16843 8.26852 1.79202 -0.000206 -0.003311 0.015700
6.16959 6.55639 5.56957 0.007337 -0.008634 0.012586
4.19200 0.39707 8.49983 0.005238 0.021607 -0.017627
5.04059 1.54333 0.78260 0.037080 -0.001308 0.021379
8.38853 7.42663 3.44892 -0.015423 -0.039375 -0.017927
6.09046 2.32474 8.68113 0.005163 -0.022725 0.025063
5.42270 1.29649 6.36074 -0.004076 0.015509 -0.006567
0.44839 6.48848 9.26432 0.016845 -0.004792 0.010581
1.33352 1.70725 8.81410 0.013933 0.028043 0.006184
1.37156 4.38948 4.50374 0.041248 -0.012713 0.032375
8.74184 6.99432 7.56454 -0.001510 -0.005017 -0.013959
1.06956 7.86117 1.21853 -0.028623 -0.021601 -0.027010
7.69468 2.61416 6.63275 -0.043108 0.000737 -0.017846
9.12207 2.69342 8.86067 0.000552 -0.019372 0.033475
6.88896 5.29855 2.79375 0.005696 -0.021380 0.002075
4.82662 8.28619 4.12624 -0.005742 0.016790 0.005674
5.04408 8.68388 6.80116 0.000323 0.029021 -0.008563
9.88315 8.64136 5.33037 -0.018710 0.013456 0.004209
3.53417 8.79363 1.89881 0.018945 0.004065 -0.003626
5.54602 0.32755 2.98965 0.015317 -0.007563 -0.002763
0.76624 5.97156 6.52052 0.019748 -0.002272 -0.005639
10.02250 3.56698 6.46664 0.003386 -0.002078 0.002217
9.03533 5.16002 4.53154 -0.053240 0.026414 -0.011745
2.89932 2.74345 5.31889 0.015669 -0.000161 -0.010057
9.63599 0.66036 0.35582 0.000006 0.028507 -0.023816
3.62967 6.01363 9.25578 0.005781 -0.015838 -0.006967
8.60063 8.07183 0.37874 -0.016390 -0.005912 0.012469
3.19462 0.00513 5.75752 -0.006162 -0.016387 0.020304
1.15322 8.45944 7.49094 -0.007273 0.021484 -0.006943
5.35891 3.00882 3.06870 0.008378 0.003761 0.020214
7.60984 1.93891 1.74324 0.049166 -0.002166 -0.015888
0.76216 0.98233 5.92909 -0.013996 -0.015259 -0.009261
3.72836 5.00852 4.71921 -0.004602 -0.003592 0.031860
6.74254 9.95160 9.57153 0.000779 -0.007112 0.011777
9.35038 -0.01188 3.18376 0.002920 0.010093 -0.001400
1.92919 4.19297 0.53785 -0.004625 0.025713 -0.021642
9.21856 0.02696 7.83100 -0.013279 0.007132 -0.017662
3.94851 5.48809 3.34421 -0.000306 -0.015503 -0.005658
7.21980 9.29919 5.24718 0.003173 0.005844 0.002257
9.52275 5.54153 1.68632 -0.016752 -0.001251 0.044505
2.66092 4.01202 4.85430 -0.003586 -0.006697 0.001667
2.68770 6.27582 8.95213 0.013026 -0.032717 -0.030278
9.01263 9.01901 0.30348 0.015334 -0.006808 -0.016678
3.27806 9.35120 5.14234 0.007846 -0.002864 0.008232
2.06309 8.22979 7.08137 -0.002755 0.009431 0.028467
5.07101 2.85546 4.03623 -0.014066 -0.006977 -0.001983
7.62380 2.70907 1.05846 0.018579 -0.001971 -0.024541
0.18317 1.79701 6.14954 -0.009227 0.019528 -0.019158
6.92005 9.61767 8.53893 -0.004440 -0.009616 0.002818
9.61575 0.67461 4.01896 0.000508 -0.011603 0.007561
1.25285 4.87430 0.01946 0.022434 -0.001350 -0.011046
8.35591 0.54316 7.39397 0.022802 0.005898 0.006065
4.09898 6.56710 3.35992 0.035042 -0.002508 0.024328
7.60533 9.42413 6.26292 0.017966 0.025177 0.040857
0.30583 5.20055 2.13252 0.003236 -0.004571 0.008011
7.59680 0.41861 9.84032 0.015633 -0.013277 -0.014101
0.18464 9.70795 2.95586 -0.003314 -0.002650 0.003711
1.70596 4.14410 1.61440 -0.033885 0.010137 -0.013745
8.87236 9.31486 8.39425 -0.004893 0.043870 -0.028101
3.06794 5.32255 2.69066 0.003366 0.021230 -0.003317
6.80178 0.10014 4.93094 -0.004815 0.002348 -0.000940
9.15175 4.71494 1.06273 -0.018949 -0.008003 -0.000246
3.48366 5.81826 5.29762 -0.028833 -0.033013 0.021069
-----------------------------------------------------------------------------------
total drift: 0.030377 -0.057304 0.058621
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.9448127097 eV
energy without entropy= -629.8893752427 energy(sigma->0) = -629.92633355
d Force = 0.2980683E-02[ 0.206E-02, 0.391E-02] d Energy = 0.3103666E-02-0.123E-03
d Force =-0.1014359E+01[-0.997E+00,-0.103E+01] d Ewald =-0.1014364E+01 0.495E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003104 1 .order -0.002981 -0.003905 -0.002056
(g-gl).g = 0.831E-02 g.g = 0.748E-02 gl.gl = 0.771E-02
g(Force) = 0.748E-02 g(Stress)= 0.000E+00 ortho =-0.717E-04
gamma = 1.07832
trial = 0.52772
opt step = 0.88001 (harmonic = 1.11439) maximal distance =0.01576968
next E = -629.945536 (d E = -0.00383)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.6374364E-03 (-0.9026451E-01)
number of electron 378.9999687 magnetization
augmentation part 18.6577575 magnetization
free energy = -0.629944180239E+03 energy without entropy= -0.629888738019E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 2) ---------------------------------------
eigenvalue-minimisations : 4352
total energy-change (2. order) :-0.1693841E-02 (-0.1898390E-02)
number of electron 378.9999687 magnetization
augmentation part 18.6578672 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8555
0.8555
free energy = -0.629945874080E+03 energy without entropy= -0.629890433520E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 3) ---------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) : 0.1050555E-03 (-0.3294061E-04)
number of electron 378.9999687 magnetization
augmentation part 18.6575918 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5381
0.9955 2.0807
free energy = -0.629945769024E+03 energy without entropy= -0.629890334342E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 4) ---------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) : 0.3229994E-04 (-0.3719352E-04)
number of electron 378.9999687 magnetization
augmentation part 18.6573084 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2952
2.2061 0.9350 0.7446
free energy = -0.629945736724E+03 energy without entropy= -0.629890315131E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 5) ---------------------------------------
eigenvalue-minimisations : 4232
total energy-change (2. order) :-0.1803433E-05 (-0.9022194E-05)
number of electron 378.9999687 magnetization
augmentation part 18.6573084 magnetization
free energy = -0.629945738528E+03 energy without entropy= -0.629890316751E+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 -86.7520 2 -84.7590 3 -86.4862 4 -86.0642 5 -86.5127
6 -86.2908 7 -86.3471 8 -86.2513 9 -86.4803 10 -86.9854
11 -87.0664 12 -86.3215 13 -86.4736 14 -85.8548 15 -86.5902
16 -86.5370 17 -86.1769 18 -86.7720 19 -85.8514 20 -86.7731
21 -85.8408 22 -87.0848 23 -86.6429 24 -86.6198 25 -86.1862
26 -73.0884 27 -72.7705 28 -72.6230 29 -72.3087 30 -72.3282
31 -72.8995 32 -72.7870 33 -73.0447 34 -72.9123 35 -72.5948
36 -72.5325 37 -72.5264 38 -73.0170 39 -72.6730 40 -72.6886
41 -72.9405 42 -72.1427 43 -72.6262 44 -72.5432 45 -72.5053
46 -72.6874 47 -73.1067 48 -73.3191 49 -72.1620 50 -72.7404
51 -72.9043 52 -72.7818 53 -72.7617 54 -72.8185 55 -73.0537
56 -72.9102 57 -65.3973 58 -64.9064 59 -65.0906 60 -64.7472
61 -64.7389 62 -65.2221 63 -64.6027 64 -64.8098 65 -49.9708
66 -50.1380 67 -49.9909 68 -49.9252 69 -50.8668 70 -49.9668
71 -50.1457 72 -30.4472 73 -36.2374 74 -35.6713 75 -36.0798
76 -35.8039 77 -35.6702 78 -36.0472 79 -35.4735 80 -34.4748
81 -34.3612 82 -34.2019 83 -34.3066 84 -34.1692 85 -34.4415
86 -34.2785 87 -34.3733 88 -34.4227 89 -34.3232 90 -34.2290
91 -34.0083 92 -34.2420 93 -34.1597 94 -35.4920
E-fermi : 4.5199 XC(G=0): -9.0587 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2935 2.00000
2 -18.1514 2.00000
3 -18.0245 2.00000
4 -17.7368 2.00000
5 -17.6439 2.00000
6 -17.6053 2.00000
7 -17.4669 2.00000
8 -17.3966 2.00000
9 -17.3201 2.00000
10 -17.2473 2.00000
11 -17.1768 2.00000
12 -17.0752 2.00000
13 -17.0353 2.00000
14 -16.9647 2.00000
15 -16.8768 2.00000
16 -16.8124 2.00000
17 -16.7643 2.00000
18 -16.7548 2.00000
19 -16.6987 2.00000
20 -16.6267 2.00000
21 -16.5853 2.00000
22 -16.5716 2.00000
23 -16.5188 2.00000
24 -16.4203 2.00000
25 -16.3778 2.00000
26 -16.3220 2.00000
27 -16.2642 2.00000
28 -16.2465 2.00000
29 -16.2136 2.00000
30 -16.1106 2.00000
31 -15.8747 2.00000
32 -13.9308 2.00000
33 -13.5277 2.00000
34 -13.4498 2.00000
35 -13.2722 2.00000
36 -13.0041 2.00000
37 -12.9234 2.00000
38 -12.6890 2.00000
39 -12.6203 2.00000
40 -10.0005 2.00000
41 -9.9396 2.00000
42 -9.6500 2.00000
43 -9.5030 2.00000
44 -9.2336 2.00000
45 -9.1195 2.00000
46 -8.5321 2.00000
47 -7.5780 2.00000
48 -7.3216 2.00000
49 -7.0594 2.00000
50 -6.8527 2.00000
51 -6.7350 2.00000
52 -6.6660 2.00000
53 -6.6241 2.00000
54 -6.4994 2.00000
55 -6.3475 2.00000
56 -6.2730 2.00000
57 -6.0524 2.00000
58 -5.8229 2.00000
59 -5.7518 2.00000
60 -5.6099 2.00000
61 -5.5081 2.00000
62 -5.4403 2.00000
63 -5.2124 2.00000
64 -4.9934 2.00000
65 -4.9259 2.00000
66 -4.8927 2.00000
67 -4.7857 2.00000
68 -4.7447 2.00000
69 -4.6369 2.00000
70 -4.5110 2.00000
71 -4.5036 2.00000
72 -4.4488 2.00000
73 -4.3425 2.00000
74 -4.2769 2.00000
75 -4.1521 2.00000
76 -4.1328 2.00000
77 -4.0186 2.00000
78 -3.9011 2.00000
79 -3.8688 2.00000
80 -3.8110 2.00000
81 -3.7676 2.00000
82 -3.6762 2.00000
83 -3.6392 2.00000
84 -3.5744 2.00000
85 -3.5416 2.00000
86 -3.5071 2.00000
87 -3.4412 2.00000
88 -3.3883 2.00000
89 -3.3400 2.00000
90 -3.2928 2.00000
91 -3.1838 2.00000
92 -3.1082 2.00000
93 -3.0952 2.00000
94 -2.9576 2.00000
95 -2.9304 2.00000
96 -2.8823 2.00000
97 -2.7717 2.00000
98 -2.7629 2.00000
99 -2.6828 2.00000
100 -2.6605 2.00000
101 -2.5843 2.00000
102 -2.5237 2.00000
103 -2.4868 2.00000
104 -2.4648 2.00000
105 -2.3918 2.00000
106 -2.3052 2.00000
107 -2.2317 2.00000
108 -2.1836 2.00000
109 -2.1463 2.00000
110 -2.0901 2.00000
111 -2.0412 2.00000
112 -1.9179 2.00000
113 -1.8987 2.00000
114 -1.8301 2.00000
115 -1.7716 2.00000
116 -1.7036 2.00000
117 -1.6551 2.00000
118 -1.6111 2.00000
119 -1.5834 2.00000
120 -1.5025 2.00000
121 -1.4567 2.00000
122 -1.4386 2.00000
123 -1.3799 2.00000
124 -1.3074 2.00000
125 -1.2856 2.00000
126 -1.2581 2.00000
127 -1.2383 2.00000
128 -1.1850 2.00000
129 -1.1037 2.00000
130 -1.0426 2.00000
131 -1.0281 2.00000
132 -1.0053 2.00000
133 -0.9996 2.00000
134 -0.9090 2.00000
135 -0.8328 2.00000
136 -0.8018 2.00000
137 -0.7578 2.00000
138 -0.7431 2.00000
139 -0.6909 2.00000
140 -0.6464 2.00000
141 -0.6351 2.00000
142 -0.5611 2.00000
143 -0.5144 2.00000
144 -0.4932 2.00000
145 -0.4729 2.00000
146 -0.4439 2.00000
147 -0.4016 2.00000
148 -0.3614 2.00000
149 -0.3336 2.00000
150 -0.3006 2.00000
151 -0.2839 2.00000
152 -0.2669 2.00000
153 -0.2453 2.00000
154 -0.1701 2.00000
155 -0.1062 2.00000
156 0.0027 2.00000
157 0.0076 2.00000
158 0.0397 2.00000
159 0.0898 2.00000
160 0.1483 2.00000
161 0.1772 2.00000
162 0.2278 2.00000
163 0.2558 2.00000
164 0.2973 2.00000
165 0.3436 2.00000
166 0.3881 2.00000
167 0.4493 2.00000
168 0.4782 2.00000
169 0.5348 2.00000
170 0.5549 2.00000
171 0.6037 2.00000
172 0.6534 2.00000
173 0.7735 2.00000
174 0.8183 2.00000
175 0.8478 2.00000
176 0.9186 2.00000
177 1.0230 2.00000
178 1.1120 2.00000
179 1.2284 2.00000
180 1.2697 2.00000
181 1.4909 2.00000
182 1.5640 2.00000
183 1.7040 2.00000
184 1.8689 2.00000
185 1.8788 2.00000
186 2.3675 2.00000
187 2.7119 2.00000
188 2.9070 2.00000
189 3.5916 2.00000
190 4.5243 0.96294
191 5.0743 -0.00063
192 5.9905 -0.00000
193 6.1750 -0.00000
194 6.6380 -0.00000
195 6.9966 -0.00000
196 7.0703 -0.00000
197 7.1246 -0.00000
198 7.4262 -0.00000
199 7.5053 -0.00000
200 7.6097 -0.00000
201 7.9291 -0.00000
202 8.0035 -0.00000
203 8.0739 -0.00000
204 8.1967 -0.00000
205 8.2378 -0.00000
206 8.2778 -0.00000
207 8.3726 -0.00000
208 8.4520 -0.00000
209 8.5208 -0.00000
210 8.5722 -0.00000
211 8.7181 -0.00000
212 8.7792 -0.00000
213 8.8601 -0.00000
214 8.8802 -0.00000
215 8.9546 -0.00000
216 8.9865 -0.00000
217 9.0371 -0.00000
218 9.0639 -0.00000
219 9.1387 -0.00000
220 9.2591 -0.00000
221 9.3071 -0.00000
222 9.3975 -0.00000
223 9.4472 -0.00000
224 9.5643 -0.00000
225 9.5789 -0.00000
226 9.6176 -0.00000
227 9.6565 -0.00000
228 9.7259 -0.00000
229 9.8746 0.00000
230 9.9489 0.00000
231 9.9930 0.00000
232 10.0180 0.00000
233 10.0444 0.00000
234 10.1220 0.00000
235 10.1908 0.00000
236 10.2441 0.00000
237 10.3000 0.00000
238 10.3253 0.00000
239 10.4369 0.00000
240 10.4702 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2766 2.00000
2 -18.1700 2.00000
3 -18.0281 2.00000
4 -17.7187 2.00000
5 -17.6815 2.00000
6 -17.6055 2.00000
7 -17.4323 2.00000
8 -17.3971 2.00000
9 -17.3029 2.00000
10 -17.2470 2.00000
11 -17.2092 2.00000
12 -17.0765 2.00000
13 -17.0331 2.00000
14 -16.9310 2.00000
15 -16.9055 2.00000
16 -16.8123 2.00000
17 -16.7691 2.00000
18 -16.7500 2.00000
19 -16.7001 2.00000
20 -16.6377 2.00000
21 -16.5892 2.00000
22 -16.5267 2.00000
23 -16.5176 2.00000
24 -16.4516 2.00000
25 -16.3972 2.00000
26 -16.3182 2.00000
27 -16.2527 2.00000
28 -16.2376 2.00000
29 -16.2091 2.00000
30 -16.1145 2.00000
31 -15.8754 2.00000
32 -13.9320 2.00000
33 -13.5274 2.00000
34 -13.4465 2.00000
35 -13.2717 2.00000
36 -13.0105 2.00000
37 -12.9240 2.00000
38 -12.6883 2.00000
39 -12.6198 2.00000
40 -10.0044 2.00000
41 -9.9419 2.00000
42 -9.6486 2.00000
43 -9.4980 2.00000
44 -9.2113 2.00000
45 -9.1396 2.00000
46 -8.5271 2.00000
47 -7.5261 2.00000
48 -7.3479 2.00000
49 -7.0959 2.00000
50 -6.8625 2.00000
51 -6.7354 2.00000
52 -6.6868 2.00000
53 -6.5826 2.00000
54 -6.4406 2.00000
55 -6.2906 2.00000
56 -6.2256 2.00000
57 -6.1908 2.00000
58 -5.9282 2.00000
59 -5.7920 2.00000
60 -5.6415 2.00000
61 -5.4152 2.00000
62 -5.3587 2.00000
63 -5.3384 2.00000
64 -5.0588 2.00000
65 -4.9215 2.00000
66 -4.8921 2.00000
67 -4.7584 2.00000
68 -4.6635 2.00000
69 -4.6249 2.00000
70 -4.5516 2.00000
71 -4.4853 2.00000
72 -4.3852 2.00000
73 -4.3441 2.00000
74 -4.2086 2.00000
75 -4.1338 2.00000
76 -4.1094 2.00000
77 -4.0567 2.00000
78 -3.9310 2.00000
79 -3.9025 2.00000
80 -3.8140 2.00000
81 -3.6993 2.00000
82 -3.6893 2.00000
83 -3.6342 2.00000
84 -3.5999 2.00000
85 -3.5311 2.00000
86 -3.5022 2.00000
87 -3.4417 2.00000
88 -3.4079 2.00000
89 -3.3253 2.00000
90 -3.2779 2.00000
91 -3.2004 2.00000
92 -3.1319 2.00000
93 -3.0537 2.00000
94 -3.0273 2.00000
95 -2.9288 2.00000
96 -2.8959 2.00000
97 -2.8172 2.00000
98 -2.7590 2.00000
99 -2.6824 2.00000
100 -2.5990 2.00000
101 -2.5428 2.00000
102 -2.5036 2.00000
103 -2.4545 2.00000
104 -2.4485 2.00000
105 -2.3894 2.00000
106 -2.3307 2.00000
107 -2.2665 2.00000
108 -2.1987 2.00000
109 -2.0921 2.00000
110 -2.0550 2.00000
111 -2.0306 2.00000
112 -1.9119 2.00000
113 -1.8905 2.00000
114 -1.8248 2.00000
115 -1.7916 2.00000
116 -1.7157 2.00000
117 -1.6688 2.00000
118 -1.6420 2.00000
119 -1.5733 2.00000
120 -1.5581 2.00000
121 -1.5172 2.00000
122 -1.4125 2.00000
123 -1.3676 2.00000
124 -1.3378 2.00000
125 -1.3126 2.00000
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127 -1.2111 2.00000
128 -1.1433 2.00000
129 -1.1080 2.00000
130 -1.0677 2.00000
131 -1.0316 2.00000
132 -1.0098 2.00000
133 -0.9518 2.00000
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135 -0.8349 2.00000
136 -0.7956 2.00000
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138 -0.7419 2.00000
139 -0.6960 2.00000
140 -0.6618 2.00000
141 -0.6441 2.00000
142 -0.6202 2.00000
143 -0.5456 2.00000
144 -0.5388 2.00000
145 -0.4581 2.00000
146 -0.4300 2.00000
147 -0.3995 2.00000
148 -0.3577 2.00000
149 -0.3211 2.00000
150 -0.2902 2.00000
151 -0.2578 2.00000
152 -0.2492 2.00000
153 -0.2012 2.00000
154 -0.1820 2.00000
155 -0.0750 2.00000
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158 0.0206 2.00000
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160 0.0943 2.00000
161 0.1767 2.00000
162 0.2073 2.00000
163 0.2442 2.00000
164 0.3091 2.00000
165 0.3405 2.00000
166 0.3927 2.00000
167 0.4253 2.00000
168 0.4910 2.00000
169 0.5412 2.00000
170 0.5859 2.00000
171 0.6383 2.00000
172 0.6579 2.00000
173 0.7542 2.00000
174 0.7887 2.00000
175 0.8459 2.00000
176 0.9209 2.00000
177 1.0636 2.00000
178 1.1417 2.00000
179 1.1757 2.00000
180 1.2713 2.00000
181 1.5366 2.00000
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183 1.6982 2.00000
184 1.8684 2.00000
185 1.9016 2.00000
186 2.3932 2.00000
187 2.7587 2.00000
188 2.8727 2.00000
189 3.6017 2.00000
190 4.5047 1.12877
191 5.0838 -0.00049
192 5.9699 -0.00000
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200 7.6349 -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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0.026 0.036 -0.004 7.878 0.005 -0.008 14.697 0.009
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total augmentation occupancy for first ion, spin component: 1
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-4.384 2.506 -0.374 -2.171 -0.193 0.155 0.682 0.103
0.356 -0.374 2.804 1.193 1.710 -0.822 -0.389 -0.610
3.033 -2.171 1.193 4.474 -0.074 -0.399 -1.250 -0.068
0.290 -0.193 1.710 -0.074 4.870 -0.609 -0.070 -1.492
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-0.151 0.103 -0.610 -0.068 -1.492 0.217 0.048 0.476
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4191.34997 -4090.50537 -3682.75530 343.07963 -383.40580 218.93477
Hartree 2607.68561 2581.40526 2853.97304 -2.09314 -253.54743 53.40592
E(xc) -1641.77170 -1641.35446 -1641.73444 0.28586 -0.49921 0.59835
Local -3682.96112 -3707.01289 -4392.47128 -312.33294 627.36671 -244.98612
n-local -103.64077 -100.51754 -97.59870 14.40595 -2.22884 -1.05196
augment 90.28793 88.79448 86.04259 -2.96986 -0.58728 -1.08393
Kinetic 6448.72255 6395.38421 6398.94547 -50.74605 10.65332 -34.31404
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.3502051 3.5713597 1.7790626 -10.3705534 -2.2485344 -8.4970107
in kB 6.6456765 5.4558579 2.7178199 -15.8427799 -3.4350179 -12.9806256
external PRESSURE = 4.9397848 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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-----------------------------------------------------------------------------------------------
0.492E+02 -.128E+03 -.278E+02 0.117E-12 -.284E-12 -.114E-12 -.492E+02 0.128E+03 0.278E+02 -.759E-02 0.945E-02 -.188E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.01906 6.62493 8.50171 -0.017306 0.013383 0.026566
7.96757 5.61387 8.35184 0.008440 0.010556 -0.016469
3.66880 4.53763 -0.00957 -0.029187 -0.012090 -0.003624
2.07477 8.16627 2.50804 -0.025342 -0.003413 0.022737
6.88834 8.36593 0.31777 0.018186 -0.028275 -0.015901
6.21572 5.50894 6.85448 -0.003422 0.016104 -0.054740
2.21429 1.24621 5.11968 0.036169 0.013488 -0.069153
5.39867 4.63790 2.53904 0.020385 0.027102 -0.004631
5.41523 1.03359 9.45125 -0.030556 0.022636 -0.021023
0.15978 4.84429 5.48657 0.018835 0.000274 -0.052160
4.43397 0.08616 6.90203 0.032641 -0.018299 0.038493
2.21643 2.52412 9.91854 0.020119 -0.029656 0.017229
9.91821 1.26380 9.00497 -0.038609 -0.010756 -0.045210
8.66048 8.81416 4.23618 0.038243 -0.007343 -0.046899
5.92065 1.68703 2.16490 -0.036163 0.008142 0.022088
9.94359 6.99142 0.57926 0.022386 0.063345 0.033897
8.74015 3.58343 7.51585 0.007780 0.000780 0.017094
6.13013 2.57906 7.07729 -0.023604 -0.028822 0.002351
1.37044 2.02034 2.39328 0.034477 -0.010277 -0.041091
5.83930 8.14771 5.41681 0.005813 -0.009748 -0.007206
0.24995 9.62654 6.56007 -0.056316 -0.006079 0.053967
4.98522 8.98962 2.64322 0.030456 -0.018344 0.013437
0.21526 7.00365 7.69220 -0.020405 0.006870 0.016498
8.40307 5.83283 3.14265 0.010343 0.019551 0.005205
9.19236 1.23299 1.86367 -0.045656 0.030891 -0.003964
5.93517 7.38836 9.56579 -0.009592 0.001960 0.018379
5.03495 4.61382 0.90499 0.027037 -0.013166 0.033731
2.06052 0.97966 3.50804 -0.015343 -0.027115 0.004920
2.26031 1.52233 1.06105 -0.022735 0.052370 0.020063
3.62303 3.10790 9.22809 -0.006954 -0.012396 0.015983
5.47595 4.03149 6.68922 -0.011144 0.013737 -0.010139
6.16877 8.26869 1.79233 0.002486 -0.008133 0.009683
6.17046 6.55699 5.57126 0.008850 -0.035807 0.019140
4.19141 0.39743 8.49929 0.014284 0.029068 -0.012033
5.04138 1.54405 0.78236 0.037965 -0.002249 0.029914
8.38814 7.42601 3.44985 -0.012089 -0.023902 -0.012247
6.09000 2.32467 8.68062 0.006332 -0.016456 0.021266
5.42215 1.29673 6.35968 0.007429 0.034430 0.000518
0.44887 6.48846 9.26442 0.013260 -0.012213 -0.006835
1.33222 1.70962 8.81372 -0.009954 0.017086 -0.011988
1.37133 4.38951 4.50473 0.053401 -0.023983 0.046590
8.74080 6.99539 7.56482 0.004493 -0.014752 -0.010115
1.06931 7.86211 1.21765 -0.024074 -0.021008 -0.026674
7.69349 2.61566 6.63245 -0.040510 0.000928 -0.020354
9.11971 2.69494 8.86148 0.002781 -0.021162 0.032097
6.89044 5.29848 2.79369 -0.011263 -0.031580 -0.000843
4.82766 8.28602 4.12658 -0.005237 0.009099 0.021764
5.04413 8.68452 6.80160 0.009901 0.021001 -0.014312
9.88404 8.64209 5.33006 -0.027072 0.007913 -0.007143
3.53496 8.79419 1.89980 0.018292 0.003542 -0.016818
5.54659 0.32683 2.98952 0.023734 0.021602 -0.004524
0.76605 5.97219 6.52073 0.026996 0.014687 0.010469
10.02149 3.56792 6.46798 0.005783 -0.001532 0.005368
9.03550 5.16026 4.53238 -0.042060 0.020045 0.001342
2.90049 2.74062 5.31545 0.007143 0.019776 -0.012391
9.63661 0.66082 0.35543 -0.003784 0.026682 -0.034050
3.62895 6.01311 9.25816 0.001235 -0.009332 -0.016963
8.60037 8.07195 0.37802 -0.025922 -0.013271 0.011921
3.19537 0.00376 5.75761 -0.033088 -0.030310 -0.009154
1.15048 8.46123 7.49264 0.009816 0.012550 -0.013682
5.35955 3.00883 3.06926 0.014069 -0.012628 0.014654
7.61085 1.93992 1.74257 0.041829 -0.019860 -0.003376
0.76285 0.98350 5.92797 -0.022918 -0.033838 -0.003992
3.72832 5.00630 4.71802 -0.003767 0.062655 0.079170
6.74149 9.95126 9.57083 0.004087 -0.005567 0.014414
9.35067 -0.01269 3.18276 -0.010096 0.004507 0.003597
1.92916 4.19148 0.54000 0.002839 0.037871 -0.019787
9.21726 0.02981 7.82934 -0.005104 -0.001894 -0.018683
3.94895 5.48833 3.34436 -0.003845 -0.047573 -0.022412
7.22018 9.29901 5.24742 -0.003612 0.005711 -0.004164
9.52414 5.54218 1.68682 -0.030283 0.008805 0.050047
2.66116 4.01053 4.85394 -0.023920 -0.025786 -0.015640
2.68717 6.26890 8.94813 0.018052 -0.031438 -0.029956
9.01200 9.01903 0.30113 0.019128 -0.007073 -0.015348
3.28117 9.34970 5.14237 0.004298 0.005919 0.014507
2.06311 8.23331 7.08768 -0.011005 0.012223 0.033608
5.06900 2.85467 4.03595 -0.013274 -0.005761 -0.005601
7.62428 2.70888 1.05680 0.019894 0.003801 -0.029414
0.18732 1.79975 6.15108 -0.015044 0.024186 -0.017535
6.91904 9.61860 8.53792 -0.003232 -0.014845 0.002211
9.61695 0.67319 4.01803 0.004750 -0.009180 0.008024
1.25323 4.87399 0.02305 0.018845 0.002281 -0.015979
8.35544 0.54621 7.39097 0.019946 0.003447 0.011660
4.09905 6.56681 3.36039 0.036365 0.013844 0.030079
7.60517 9.42443 6.26277 0.025743 0.026441 0.055387
0.30709 5.20057 2.13184 0.010674 -0.008613 0.010579
7.59580 0.41778 9.84000 0.021480 -0.008523 -0.011946
0.18371 9.70555 2.95348 0.000672 -0.001963 0.004881
1.70666 4.14277 1.61667 -0.033334 0.005860 -0.013430
8.87185 9.31724 8.39292 -0.008299 0.051850 -0.036206
3.06896 5.32237 2.68981 0.007512 0.024553 -0.000327
6.80162 0.09964 4.93130 -0.005327 0.005920 -0.003758
9.15083 4.71710 1.06351 -0.019244 -0.025376 -0.009087
3.48359 5.81678 5.29788 -0.015987 -0.078083 -0.006549
-----------------------------------------------------------------------------------
total drift: 0.015298 -0.051548 0.062288
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.9457385276 eV
energy without entropy= -629.8903167513 energy(sigma->0) = -629.92726460
d Force = 0.8929373E-03[ 0.413E-03, 0.137E-02] d Energy = 0.9258179E-03-0.329E-04
d Force =-0.6578704E+00[-0.650E+00,-0.666E+00] d Ewald =-0.6578708E+00 0.319E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.1888395E-03 (-0.1975370E+00)
number of electron 378.9999703 magnetization
augmentation part 18.6583792 magnetization
free energy = -0.629945547885E+03 energy without entropy= -0.629890096749E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 2) ---------------------------------------
eigenvalue-minimisations : 4384
total energy-change (2. order) :-0.3893677E-02 (-0.4368558E-02)
number of electron 378.9999703 magnetization
augmentation part 18.6594795 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8546
0.8546
free energy = -0.629949441562E+03 energy without entropy= -0.629893975894E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 3) ---------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) : 0.2633659E-03 (-0.7638751E-04)
number of electron 378.9999703 magnetization
augmentation part 18.6587311 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5106
0.9966 2.0245
free energy = -0.629949178196E+03 energy without entropy= -0.629893715756E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 4) ---------------------------------------
eigenvalue-minimisations : 4504
total energy-change (2. order) : 0.6898618E-04 (-0.9837665E-04)
number of electron 378.9999703 magnetization
augmentation part 18.6581438 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2576
2.1178 0.9323 0.7228
free energy = -0.629949109210E+03 energy without entropy= -0.629893656165E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 5) ---------------------------------------
eigenvalue-minimisations : 4368
total energy-change (2. order) : 0.4099864E-05 (-0.2054572E-04)
number of electron 378.9999703 magnetization
augmentation part 18.6583973 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2539
2.3400 0.8811 0.8973 0.8973
free energy = -0.629949105110E+03 energy without entropy= -0.629893649312E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 6) ---------------------------------------
eigenvalue-minimisations : 4264
total energy-change (2. order) : 0.3451154E-05 (-0.8358806E-05)
number of electron 378.9999703 magnetization
augmentation part 18.6583973 magnetization
free energy = -0.629949101658E+03 energy without entropy= -0.629893643816E+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 -86.7475 2 -84.7617 3 -86.4885 4 -86.0706 5 -86.5125
6 -86.2916 7 -86.3464 8 -86.2457 9 -86.4852 10 -86.9951
11 -87.0673 12 -86.3230 13 -86.4723 14 -85.8558 15 -86.5887
16 -86.5346 17 -86.1808 18 -86.7717 19 -85.8514 20 -86.7773
21 -85.8356 22 -87.0819 23 -86.6419 24 -86.6113 25 -86.1819
26 -73.0904 27 -72.7651 28 -72.6322 29 -72.3204 30 -72.3359
31 -72.8985 32 -72.7860 33 -73.0544 34 -72.9223 35 -72.5961
36 -72.5352 37 -72.5338 38 -73.0227 39 -72.6669 40 -72.6835
41 -72.9509 42 -72.1482 43 -72.6302 44 -72.5377 45 -72.5087
46 -72.6810 47 -73.1120 48 -73.3190 49 -72.1624 50 -72.7380
51 -72.9043 52 -72.7834 53 -72.7602 54 -72.8245 55 -73.0548
56 -72.9034 57 -65.3998 58 -64.9068 59 -65.0853 60 -64.7406
61 -64.7324 62 -65.2183 63 -64.5925 64 -64.8001 65 -49.9711
66 -50.1364 67 -49.9915 68 -49.9255 69 -50.8660 70 -49.9665
71 -50.1443 72 -30.4455 73 -36.2421 74 -35.6667 75 -36.0795
76 -35.8055 77 -35.6651 78 -36.0349 79 -35.4530 80 -34.4722
81 -34.3587 82 -34.2118 83 -34.3168 84 -34.1600 85 -34.4297
86 -34.2772 87 -34.3729 88 -34.4223 89 -34.3228 90 -34.2446
91 -34.0151 92 -34.2401 93 -34.1511 94 -35.5101
E-fermi : 4.5177 XC(G=0): -9.0585 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2991 2.00000
2 -18.1573 2.00000
3 -18.0291 2.00000
4 -17.7385 2.00000
5 -17.6474 2.00000
6 -17.6063 2.00000
7 -17.4705 2.00000
8 -17.3992 2.00000
9 -17.3228 2.00000
10 -17.2475 2.00000
11 -17.1821 2.00000
12 -17.0770 2.00000
13 -17.0401 2.00000
14 -16.9658 2.00000
15 -16.8823 2.00000
16 -16.8148 2.00000
17 -16.7661 2.00000
18 -16.7615 2.00000
19 -16.7025 2.00000
20 -16.6294 2.00000
21 -16.5861 2.00000
22 -16.5781 2.00000
23 -16.5175 2.00000
24 -16.4222 2.00000
25 -16.3779 2.00000
26 -16.3247 2.00000
27 -16.2681 2.00000
28 -16.2477 2.00000
29 -16.2159 2.00000
30 -16.1187 2.00000
31 -15.8780 2.00000
32 -13.9227 2.00000
33 -13.5196 2.00000
34 -13.4556 2.00000
35 -13.2626 2.00000
36 -13.0017 2.00000
37 -12.9181 2.00000
38 -12.6820 2.00000
39 -12.6065 2.00000
40 -9.9980 2.00000
41 -9.9415 2.00000
42 -9.6500 2.00000
43 -9.5003 2.00000
44 -9.2376 2.00000
45 -9.1211 2.00000
46 -8.5329 2.00000
47 -7.5801 2.00000
48 -7.3247 2.00000
49 -7.0623 2.00000
50 -6.8526 2.00000
51 -6.7359 2.00000
52 -6.6683 2.00000
53 -6.6240 2.00000
54 -6.5015 2.00000
55 -6.3495 2.00000
56 -6.2756 2.00000
57 -6.0512 2.00000
58 -5.8258 2.00000
59 -5.7533 2.00000
60 -5.6107 2.00000
61 -5.5091 2.00000
62 -5.4420 2.00000
63 -5.2142 2.00000
64 -4.9931 2.00000
65 -4.9268 2.00000
66 -4.8935 2.00000
67 -4.7869 2.00000
68 -4.7436 2.00000
69 -4.6365 2.00000
70 -4.5132 2.00000
71 -4.5049 2.00000
72 -4.4491 2.00000
73 -4.3424 2.00000
74 -4.2763 2.00000
75 -4.1506 2.00000
76 -4.1308 2.00000
77 -4.0209 2.00000
78 -3.9018 2.00000
79 -3.8688 2.00000
80 -3.8118 2.00000
81 -3.7657 2.00000
82 -3.6741 2.00000
83 -3.6377 2.00000
84 -3.5764 2.00000
85 -3.5417 2.00000
86 -3.5045 2.00000
87 -3.4398 2.00000
88 -3.3898 2.00000
89 -3.3400 2.00000
90 -3.2947 2.00000
91 -3.1835 2.00000
92 -3.1112 2.00000
93 -3.0960 2.00000
94 -2.9582 2.00000
95 -2.9292 2.00000
96 -2.8836 2.00000
97 -2.7748 2.00000
98 -2.7619 2.00000
99 -2.6826 2.00000
100 -2.6605 2.00000
101 -2.5850 2.00000
102 -2.5264 2.00000
103 -2.4896 2.00000
104 -2.4666 2.00000
105 -2.3929 2.00000
106 -2.3048 2.00000
107 -2.2328 2.00000
108 -2.1863 2.00000
109 -2.1475 2.00000
110 -2.0923 2.00000
111 -2.0411 2.00000
112 -1.9204 2.00000
113 -1.8999 2.00000
114 -1.8315 2.00000
115 -1.7714 2.00000
116 -1.7039 2.00000
117 -1.6549 2.00000
118 -1.6107 2.00000
119 -1.5841 2.00000
120 -1.5042 2.00000
121 -1.4567 2.00000
122 -1.4393 2.00000
123 -1.3814 2.00000
124 -1.3081 2.00000
125 -1.2852 2.00000
126 -1.2606 2.00000
127 -1.2400 2.00000
128 -1.1870 2.00000
129 -1.1064 2.00000
130 -1.0447 2.00000
131 -1.0322 2.00000
132 -1.0053 2.00000
133 -1.0027 2.00000
134 -0.9110 2.00000
135 -0.8339 2.00000
136 -0.8010 2.00000
137 -0.7583 2.00000
138 -0.7423 2.00000
139 -0.6922 2.00000
140 -0.6452 2.00000
141 -0.6344 2.00000
142 -0.5623 2.00000
143 -0.5166 2.00000
144 -0.4947 2.00000
145 -0.4750 2.00000
146 -0.4458 2.00000
147 -0.4021 2.00000
148 -0.3644 2.00000
149 -0.3363 2.00000
150 -0.3004 2.00000
151 -0.2865 2.00000
152 -0.2676 2.00000
153 -0.2465 2.00000
154 -0.1698 2.00000
155 -0.1082 2.00000
156 0.0009 2.00000
157 0.0078 2.00000
158 0.0391 2.00000
159 0.0895 2.00000
160 0.1461 2.00000
161 0.1773 2.00000
162 0.2258 2.00000
163 0.2560 2.00000
164 0.2953 2.00000
165 0.3420 2.00000
166 0.3891 2.00000
167 0.4490 2.00000
168 0.4752 2.00000
169 0.5317 2.00000
170 0.5528 2.00000
171 0.6049 2.00000
172 0.6530 2.00000
173 0.7718 2.00000
174 0.8163 2.00000
175 0.8475 2.00000
176 0.9228 2.00000
177 1.0213 2.00000
178 1.1112 2.00000
179 1.2285 2.00000
180 1.2673 2.00000
181 1.4945 2.00000
182 1.5658 2.00000
183 1.7097 2.00000
184 1.8743 2.00000
185 1.8854 2.00000
186 2.3669 2.00000
187 2.7136 2.00000
188 2.9105 2.00000
189 3.5871 2.00000
190 4.5220 0.96382
191 5.0744 -0.00060
192 5.9879 -0.00000
193 6.1744 -0.00000
194 6.6409 -0.00000
195 7.0020 -0.00000
196 7.0741 -0.00000
197 7.1302 -0.00000
198 7.4303 -0.00000
199 7.5087 -0.00000
200 7.6129 -0.00000
201 7.9294 -0.00000
202 8.0024 -0.00000
203 8.0749 -0.00000
204 8.1980 -0.00000
205 8.2387 -0.00000
206 8.2775 -0.00000
207 8.3745 -0.00000
208 8.4509 -0.00000
209 8.5198 -0.00000
210 8.5752 -0.00000
211 8.7202 -0.00000
212 8.7809 -0.00000
213 8.8625 -0.00000
214 8.8818 -0.00000
215 8.9556 -0.00000
216 8.9896 -0.00000
217 9.0356 -0.00000
218 9.0644 -0.00000
219 9.1407 -0.00000
220 9.2614 -0.00000
221 9.3088 -0.00000
222 9.3992 -0.00000
223 9.4481 -0.00000
224 9.5666 -0.00000
225 9.5779 -0.00000
226 9.6174 -0.00000
227 9.6570 -0.00000
228 9.7259 -0.00000
229 9.8770 0.00000
230 9.9490 0.00000
231 9.9927 0.00000
232 10.0177 0.00000
233 10.0466 0.00000
234 10.1224 0.00000
235 10.1861 0.00000
236 10.2452 0.00000
237 10.2981 0.00000
238 10.3226 0.00000
239 10.4350 0.00000
240 10.4690 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2825 2.00000
2 -18.1756 2.00000
3 -18.0323 2.00000
4 -17.7194 2.00000
5 -17.6856 2.00000
6 -17.6078 2.00000
7 -17.4357 2.00000
8 -17.3996 2.00000
9 -17.3044 2.00000
10 -17.2479 2.00000
11 -17.2137 2.00000
12 -17.0812 2.00000
13 -17.0356 2.00000
14 -16.9318 2.00000
15 -16.9113 2.00000
16 -16.8139 2.00000
17 -16.7713 2.00000
18 -16.7573 2.00000
19 -16.7047 2.00000
20 -16.6407 2.00000
21 -16.5933 2.00000
22 -16.5265 2.00000
23 -16.5193 2.00000
24 -16.4516 2.00000
25 -16.4000 2.00000
26 -16.3188 2.00000
27 -16.2576 2.00000
28 -16.2393 2.00000
29 -16.2108 2.00000
30 -16.1226 2.00000
31 -15.8786 2.00000
32 -13.9238 2.00000
33 -13.5193 2.00000
34 -13.4523 2.00000
35 -13.2621 2.00000
36 -13.0080 2.00000
37 -12.9186 2.00000
38 -12.6813 2.00000
39 -12.6060 2.00000
40 -10.0022 2.00000
41 -9.9436 2.00000
42 -9.6487 2.00000
43 -9.4953 2.00000
44 -9.2156 2.00000
45 -9.1408 2.00000
46 -8.5279 2.00000
47 -7.5284 2.00000
48 -7.3512 2.00000
49 -7.0986 2.00000
50 -6.8630 2.00000
51 -6.7363 2.00000
52 -6.6880 2.00000
53 -6.5837 2.00000
54 -6.4415 2.00000
55 -6.2924 2.00000
56 -6.2290 2.00000
57 -6.1911 2.00000
58 -5.9282 2.00000
59 -5.7949 2.00000
60 -5.6423 2.00000
61 -5.4169 2.00000
62 -5.3596 2.00000
63 -5.3385 2.00000
64 -5.0574 2.00000
65 -4.9214 2.00000
66 -4.8940 2.00000
67 -4.7614 2.00000
68 -4.6627 2.00000
69 -4.6266 2.00000
70 -4.5515 2.00000
71 -4.4874 2.00000
72 -4.3869 2.00000
73 -4.3447 2.00000
74 -4.2091 2.00000
75 -4.1315 2.00000
76 -4.1081 2.00000
77 -4.0585 2.00000
78 -3.9307 2.00000
79 -3.9005 2.00000
80 -3.8122 2.00000
81 -3.6987 2.00000
82 -3.6874 2.00000
83 -3.6331 2.00000
84 -3.5987 2.00000
85 -3.5319 2.00000
86 -3.5019 2.00000
87 -3.4445 2.00000
88 -3.4085 2.00000
89 -3.3233 2.00000
90 -3.2769 2.00000
91 -3.2040 2.00000
92 -3.1331 2.00000
93 -3.0564 2.00000
94 -3.0268 2.00000
95 -2.9300 2.00000
96 -2.8933 2.00000
97 -2.8179 2.00000
98 -2.7601 2.00000
99 -2.6834 2.00000
100 -2.6022 2.00000
101 -2.5439 2.00000
102 -2.5040 2.00000
103 -2.4574 2.00000
104 -2.4479 2.00000
105 -2.3908 2.00000
106 -2.3315 2.00000
107 -2.2668 2.00000
108 -2.1999 2.00000
109 -2.0948 2.00000
110 -2.0559 2.00000
111 -2.0334 2.00000
112 -1.9134 2.00000
113 -1.8934 2.00000
114 -1.8267 2.00000
115 -1.7909 2.00000
116 -1.7165 2.00000
117 -1.6689 2.00000
118 -1.6418 2.00000
119 -1.5737 2.00000
120 -1.5589 2.00000
121 -1.5183 2.00000
122 -1.4141 2.00000
123 -1.3665 2.00000
124 -1.3372 2.00000
125 -1.3118 2.00000
126 -1.2642 2.00000
127 -1.2136 2.00000
128 -1.1450 2.00000
129 -1.1106 2.00000
130 -1.0717 2.00000
131 -1.0352 2.00000
132 -1.0106 2.00000
133 -0.9535 2.00000
134 -0.8880 2.00000
135 -0.8362 2.00000
136 -0.7957 2.00000
137 -0.7610 2.00000
138 -0.7427 2.00000
139 -0.6970 2.00000
140 -0.6603 2.00000
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142 -0.6210 2.00000
143 -0.5485 2.00000
144 -0.5391 2.00000
145 -0.4600 2.00000
146 -0.4343 2.00000
147 -0.3997 2.00000
148 -0.3579 2.00000
149 -0.3214 2.00000
150 -0.2910 2.00000
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214 8.7724 -0.00000
215 8.9309 -0.00000
216 8.9426 -0.00000
217 9.0518 -0.00000
218 9.1004 -0.00000
219 9.1592 -0.00000
220 9.2368 -0.00000
221 9.3284 -0.00000
222 9.4323 -0.00000
223 9.4777 -0.00000
224 9.5015 -0.00000
225 9.6085 -0.00000
226 9.6449 -0.00000
227 9.6986 -0.00000
228 9.7154 -0.00000
229 9.8681 0.00000
230 9.8808 0.00000
231 9.9474 0.00000
232 10.0577 0.00000
233 10.1057 0.00000
234 10.1278 0.00000
235 10.1964 0.00000
236 10.2100 0.00000
237 10.3020 0.00000
238 10.3913 0.00000
239 10.4087 0.00000
240 10.4654 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
18.805 26.238 0.012 0.014 -0.002 0.022 0.026 -0.004
26.238 36.616 0.016 0.019 -0.003 0.031 0.036 -0.005
0.012 0.016 4.233 -0.002 -0.001 7.891 -0.004 -0.002
0.014 0.019 -0.002 4.226 0.003 -0.004 7.878 0.005
-0.002 -0.003 -0.001 0.003 4.230 -0.002 0.005 7.885
0.022 0.031 7.891 -0.004 -0.002 14.721 -0.008 -0.003
0.026 0.036 -0.004 7.878 0.005 -0.008 14.697 0.009
-0.004 -0.005 -0.002 0.005 7.885 -0.003 0.009 14.710
total augmentation occupancy for first ion, spin component: 1
8.894 -4.387 0.354 3.042 0.293 -0.170 -1.095 -0.153
-4.387 2.509 -0.372 -2.176 -0.196 0.155 0.684 0.103
0.354 -0.372 2.806 1.187 1.715 -0.822 -0.387 -0.611
3.042 -2.176 1.187 4.476 -0.073 -0.397 -1.250 -0.068
0.293 -0.196 1.715 -0.073 4.872 -0.610 -0.071 -1.494
-0.170 0.155 -0.822 -0.397 -0.610 0.253 0.131 0.218
-1.095 0.684 -0.387 -1.250 -0.071 0.131 0.385 0.048
-0.153 0.103 -0.611 -0.068 -1.494 0.218 0.048 0.477
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4191.96810 -4090.02325 -3680.89307 342.06973 -382.65968 220.44715
Hartree 2607.58303 2581.76778 2855.15233 -2.24409 -253.35469 54.05980
E(xc) -1641.79453 -1641.38549 -1641.76759 0.28568 -0.49868 0.59762
Local -3682.19344 -3707.91983 -4395.42963 -311.21656 626.48825 -246.98282
n-local -103.75330 -100.50108 -97.46229 14.39279 -2.21160 -0.96758
augment 90.29237 88.79620 86.03000 -2.96724 -0.58952 -1.09481
Kinetic 6448.86515 6395.68712 6398.87933 -50.81954 10.62328 -34.53281
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.4088494 3.7991011 1.8867372 -10.4992322 -2.2026329 -8.4734604
in kB 6.7352655 5.8037715 2.8823111 -16.0393586 -3.3648956 -12.9446485
external PRESSURE = 5.1404494 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 0.149E+02 0.674E+02 -.470E+02 -.189E+02 -.705E+02 -.751E+00 0.403E+01 0.310E+01 0.265E-03 -.549E-04 -.105E-03
0.368E+02 0.534E+02 -.847E+02 -.405E+02 -.576E+02 0.897E+02 0.363E+01 0.423E+01 -.502E+01 -.873E-03 0.676E-04 -.392E-04
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-----------------------------------------------------------------------------------------------
0.492E+02 -.127E+03 -.278E+02 0.252E-12 -.128E-12 0.419E-12 -.492E+02 0.127E+03 0.279E+02 -.215E-02 0.103E-01 0.553E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.01630 6.62516 8.50312 -0.004763 0.002330 0.000512
7.96571 5.61638 8.35459 0.019854 -0.002204 -0.016671
3.66829 4.53603 -0.00747 0.016064 0.018294 0.022980
2.07521 8.16612 2.50684 -0.022455 -0.004494 0.008489
6.88750 8.36531 0.31707 0.014113 -0.018516 0.007037
6.21580 5.50929 6.85514 -0.021055 -0.009403 -0.009755
2.21569 1.24267 5.11548 0.001866 -0.004527 -0.012391
5.40028 4.63864 2.53998 0.020197 -0.012555 0.001633
5.41424 1.03468 9.45045 -0.013715 -0.011492 0.025380
0.16068 4.84527 5.48704 -0.021475 -0.014023 -0.024091
4.43481 0.08629 6.90238 0.001057 -0.001538 -0.019005
2.21560 2.52345 9.91859 0.006733 -0.002900 0.013323
9.91488 1.26576 9.00328 0.024766 0.005952 -0.018345
8.66156 8.81375 4.23510 -0.001593 -0.003394 -0.027003
5.92066 1.68677 2.16546 0.028822 0.036154 0.023309
9.94439 6.99287 0.57955 -0.015410 0.020779 0.015914
8.73776 3.58554 7.51675 -0.004809 -0.018543 0.017873
6.12800 2.57931 7.07687 -0.013518 0.012006 0.007243
1.37339 2.01669 2.39190 0.001463 -0.000343 -0.015333
5.84039 8.14707 5.41805 0.010823 0.012866 0.001465
0.24774 9.62811 6.56020 -0.011657 0.011783 0.017608
4.98686 8.98864 2.64468 0.014515 0.003954 -0.004252
0.21364 7.00442 7.69280 0.005032 0.023906 0.024765
8.40522 5.83287 3.14386 -0.042431 -0.011638 -0.022131
9.19218 1.23356 1.86310 -0.000567 0.004929 -0.014358
5.93374 7.38779 9.56641 -0.014747 0.000064 0.025284
5.03628 4.61431 0.90637 -0.004830 -0.018577 0.000590
2.06057 0.97204 3.50531 -0.007926 -0.025885 -0.011993
2.26069 1.52057 1.05932 0.001095 0.030167 0.007110
3.62233 3.10787 9.22952 0.005549 -0.026845 0.001698
5.47455 4.03285 6.68899 -0.007673 -0.002691 0.003603
6.16930 8.26869 1.79304 0.023654 -0.021781 -0.014593
6.17193 6.55678 5.57414 0.002971 -0.007508 -0.024625
4.19102 0.39876 8.49820 0.003449 0.030989 0.010870
5.04357 1.54499 0.78290 0.014754 -0.007508 -0.006879
8.38725 7.42446 3.45077 -0.006089 0.039680 0.002541
6.08955 2.32410 8.68053 0.011125 0.013171 -0.007120
5.42161 1.29805 6.35824 -0.016938 0.000230 0.003123
0.44991 6.48807 9.26436 -0.007322 -0.010731 -0.003266
1.33013 1.71338 8.81284 -0.044799 -0.002428 -0.023922
1.37254 4.38887 4.50744 -0.002974 -0.019775 0.025994
8.73951 6.99643 7.56492 0.003789 -0.015984 -0.008424
1.06826 7.86279 1.21566 0.032967 0.016813 0.012073
7.69069 2.61775 6.63146 0.000507 0.014091 -0.001518
9.11655 2.69642 8.86351 -0.015343 0.006174 -0.000333
6.89216 5.29748 2.79358 0.009689 -0.017863 0.006866
4.82894 8.28605 4.12769 -0.006381 -0.005979 0.032732
5.04449 8.68601 6.80179 0.031406 -0.006237 -0.014189
9.88448 8.64332 5.32943 -0.025985 -0.003588 -0.003544
3.53658 8.79507 1.90069 -0.002558 -0.007575 -0.014749
5.54805 0.32647 2.98920 0.017196 0.009332 0.008069
0.76656 5.97349 6.52131 0.017293 0.014593 0.006931
10.02026 3.56917 6.46998 0.008655 0.017885 -0.007206
9.03453 5.16117 4.53357 0.012248 -0.004872 0.042724
2.90231 2.73731 5.31036 0.002377 -0.001176 -0.012521
9.63736 0.66223 0.35391 -0.013563 0.017567 -0.021000
3.62801 6.01213 9.26095 -0.004708 -0.018837 -0.009902
8.59925 8.07174 0.37737 0.004732 0.000767 0.006929
3.19546 0.00100 5.75747 -0.019870 0.003400 0.014480
1.14700 8.46406 7.49460 -0.022267 -0.005680 0.005314
5.36083 3.00848 3.07044 0.018945 0.002374 -0.001008
7.61345 1.94073 1.74155 -0.044646 0.008040 -0.007397
0.76313 0.98415 5.92632 -0.011401 -0.006305 -0.015201
3.72815 5.00504 4.71867 0.009089 -0.033744 -0.007872
6.74016 9.95062 9.57027 -0.003146 0.004608 0.000599
9.35076 -0.01368 3.18149 -0.008580 0.006889 -0.017348
1.92921 4.19053 0.54239 0.019680 0.005314 0.014344
9.21532 0.03368 7.82651 0.003091 0.008813 -0.013046
3.94945 5.48728 3.34392 0.014929 0.000670 0.034310
7.22059 9.29893 5.24761 0.027570 -0.000393 0.025242
9.52517 5.54333 1.68896 -0.018413 -0.004005 0.000610
2.66080 4.00774 4.85299 0.044594 0.005329 -0.015338
2.68696 6.25845 8.94175 0.009990 -0.025349 -0.034642
9.01169 9.01886 0.29746 0.006393 -0.022515 -0.011214
3.28559 9.34782 5.14284 0.003499 -0.015413 -0.001211
2.06282 8.23852 7.09734 0.009363 0.010676 0.021320
5.06586 2.85342 4.03541 -0.014715 -0.005083 0.003096
7.62551 2.70874 1.05367 0.020721 -0.017450 -0.010673
0.19260 1.80422 6.15269 0.001626 -0.006895 -0.024121
6.91754 9.61946 8.53661 -0.003972 -0.018925 0.009944
9.61874 0.67096 4.01698 0.009507 -0.005742 0.011416
1.25430 4.87363 0.02753 -0.006938 0.026744 -0.038114
8.35537 0.55051 7.38718 -0.006652 0.012884 0.004055
4.10020 6.56680 3.36191 0.028842 -0.021353 0.025750
7.60568 9.42560 6.26416 0.013054 0.017983 0.013419
0.30914 5.20035 2.13120 0.000498 -0.007242 0.008434
7.59505 0.41639 9.83921 0.021428 -0.003965 -0.008204
0.18245 9.70220 2.95036 -0.000945 0.005798 0.005363
1.70667 4.14111 1.61939 -0.027327 0.003010 -0.024841
8.87090 9.32202 8.39005 -0.029057 0.025333 -0.019593
3.07059 5.32283 2.68863 -0.008074 0.019235 -0.005532
6.80124 0.09912 4.93168 -0.006478 0.009201 -0.007168
9.14902 4.71935 1.06432 -0.005065 -0.009044 0.007250
3.48303 5.81248 5.29805 -0.038750 0.009736 0.042024
-----------------------------------------------------------------------------------
total drift: 0.009921 -0.051783 0.064253
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.9491016585 eV
energy without entropy= -629.8936438161 energy(sigma->0) = -629.93061571
d Force = 0.3286106E-02[ 0.152E-02, 0.505E-02] d Energy = 0.3363131E-02-0.770E-04
d Force =-0.1726197E+01[-0.171E+01,-0.174E+01] d Ewald =-0.1726205E+01 0.781E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003363 1 .order -0.003286 -0.005052 -0.001520
(g-gl).g = 0.606E-02 g.g = 0.749E-02 gl.gl = 0.748E-02
g(Force) = 0.749E-02 g(Stress)= 0.000E+00 ortho = 0.117E-02
gamma = 0.81086
trial = 0.59818
opt step = 0.81656 (harmonic = 0.85556) maximal distance =0.01318908
next E = -629.949383 (d E = -0.00364)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.1346449E-03 (-0.2643115E-01)
number of electron 378.9999710 magnetization
augmentation part 18.6588078 magnetization
free energy = -0.629948970465E+03 energy without entropy= -0.629893502029E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 2) ---------------------------------------
eigenvalue-minimisations : 4384
total energy-change (2. order) :-0.5296068E-03 (-0.5872340E-03)
number of electron 378.9999710 magnetization
augmentation part 18.6591359 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8672
0.8672
free energy = -0.629949500072E+03 energy without entropy= -0.629894026722E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 3) ---------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) : 0.3353200E-04 (-0.9970958E-05)
number of electron 378.9999710 magnetization
augmentation part 18.6589073 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5330
0.9929 2.0732
free energy = -0.629949466540E+03 energy without entropy= -0.629893994268E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 4) ---------------------------------------