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 21:20:46
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = structure opt. SiCONB type 5 (SiO)2B(NC-Si) from job 1732
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 800
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.77 0.75 0.82 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE B 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE B 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 22.11
optimisation between [QCUT,QGAM] = [ 10.17, 20.34] = [ 28.97,115.86] Ry
Optimized for a Real-space Cutoff 1.19 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.171 53.033 0.46E-03 0.34E-03 0.19E-06
0 7 10.171 34.740 0.46E-03 0.33E-03 0.19E-06
1 7 10.171 30.949 0.41E-03 0.76E-03 0.13E-06
1 7 10.171 19.518 0.38E-03 0.69E-03 0.12E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE B 06Sep2000 :
energy of atom 5 EATOM= -71.1703
kinetic energy error for atom= 0.0020 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 6 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: structure opt. SiCONB type 5 (SiO)2B(NC-
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.510 0.646 0.837- 26 1.59 27 1.69 6 2.30
2 0.788 0.533 0.819- 43 1.76 6 2.31 17 2.34
3 0.368 0.460 0.023- 28 1.63 31 1.67 27 1.73
4 0.210 0.812 0.267- 44 1.67 51 1.69
5 0.683 0.829 0.024- 33 1.64 26 1.64 64 1.73 57 1.84
6 0.618 0.539 0.669- 34 1.65 32 1.67 1 2.30 2 2.31
7 0.217 0.113 0.501- 29 1.66 69 1.69 65 1.70 70 1.79
8 0.517 0.446 0.255- 28 1.41 47 1.81 42 1.84 61 1.90
9 0.539 0.110 0.927- 36 1.62 38 1.65 35 1.68 57 1.82
10 0.016 0.489 0.541- 55 1.64 54 1.64 53 1.65 66 1.76
11 0.436 0.006 0.680- 35 1.65 39 1.66 49 1.68 65 1.69
12 0.217 0.245 0.970- 41 1.63 30 1.64 31 1.66 59 1.85
13 0.994 0.111 0.880- 46 1.64 56 1.65 41 1.66 60 1.84
14 0.845 0.879 0.415- 37 1.62 50 1.65 62 1.82 58 1.84
15 0.603 0.162 0.208- 52 1.64 36 1.65 42 1.70 68 1.76
16 0.979 0.700 0.074- 44 1.67 40 1.69 64 1.72 63 1.88
17 0.868 0.340 0.723- 46 1.65 54 1.66 45 1.68 2 2.34
18 0.602 0.254 0.685- 39 1.62 45 1.63 38 1.63 32 1.65
19 0.152 0.205 0.242- 30 1.65 29 1.69 25 2.52
20 0.578 0.804 0.533- 34 1.63 48 1.64 49 1.69 62 1.81
21 0.025 0.935 0.642- 50 1.66 69 1.72 67 1.73 60 1.83
22 0.497 0.877 0.253- 33 1.62 52 1.64 48 1.64 51 1.64
23 0.025 0.683 0.771- 43 1.64 53 1.66 40 1.66 67 1.75
24 0.817 0.589 0.323- 37 1.63 47 1.64 55 1.66 63 1.87
25 0.922 0.133 0.183- 56 1.68 68 1.74 58 1.83 19 2.52
26 0.615 0.734 0.913- 1 1.59 5 1.64
27 0.378 0.602 0.929- 1 1.69 3 1.73
28 0.496 0.458 0.119- 8 1.41 3 1.63
29 0.199 0.081 0.342- 7 1.66 19 1.69
30 0.237 0.167 0.109- 12 1.64 19 1.65
31 0.353 0.325 0.930- 12 1.66 3 1.67
32 0.542 0.397 0.636- 18 1.65 6 1.67
33 0.594 0.797 0.155- 22 1.62 5 1.64
34 0.615 0.649 0.550- 20 1.63 6 1.65
35 0.419 0.042 0.837- 11 1.65 9 1.68
36 0.510 0.163 0.074- 9 1.62 15 1.65
37 0.803 0.748 0.334- 14 1.62 24 1.63
38 0.594 0.239 0.845- 18 1.63 9 1.65
39 0.526 0.129 0.621- 18 1.62 11 1.66
40 0.051 0.657 0.931- 23 1.66 16 1.69
41 0.153 0.142 0.864- 12 1.63 13 1.66
42 0.552 0.278 0.316- 15 1.70 8 1.84
43 0.864 0.675 0.758- 23 1.64 2 1.76
44 0.102 0.780 0.147- 4 1.67 16 1.67
45 0.756 0.246 0.645- 18 1.63 17 1.68
46 0.920 0.251 0.848- 13 1.64 17 1.65
47 0.672 0.521 0.302- 24 1.64 8 1.81
48 0.486 0.808 0.399- 22 1.64 20 1.64
49 0.496 0.853 0.669- 11 1.68 20 1.69
50 0.966 0.845 0.519- 14 1.65 21 1.66
51 0.347 0.871 0.193- 22 1.64 4 1.69
52 0.570 0.019 0.275- 15 1.64 22 1.64
53 0.078 0.571 0.666- 10 1.65 23 1.66
54 0.982 0.345 0.606- 10 1.64 17 1.66
55 0.884 0.541 0.463- 10 1.64 24 1.66
56 0.966 0.072 0.036- 13 1.65 25 1.68
57 0.671 0.989 0.940- 85 1.09 78 1.10 9 1.82 5 1.84
58 0.916 0.015 0.319- 86 1.10 79 1.11 25 1.83 14 1.84
59 0.116 0.391 0.012- 87 1.10 80 1.10 12 1.85
60 0.916 0.986 0.775- 88 1.09 81 1.09 21 1.83 13 1.84
61 0.397 0.547 0.357- 89 1.07 82 1.09 71 1.45 8 1.90
62 0.708 0.926 0.520- 83 1.09 90 1.09 20 1.81 14 1.82
63 0.921 0.557 0.175- 84 1.10 91 1.10 24 1.87 16 1.88
64 0.850 0.808 0.046- 73 1.03 16 1.72 5 1.73
65 0.315 0.995 0.566- 74 1.02 11 1.69 7 1.70
66 0.129 0.461 0.412- 93 1.08 72 1.46 10 1.76
67 0.119 0.820 0.726- 75 1.02 21 1.73 23 1.75
68 0.765 0.199 0.160- 76 1.03 25 1.74 15 1.76
69 0.076 0.086 0.584- 77 1.02 7 1.69 21 1.72
70 0.279 0.271 0.548- 94 1.08 72 1.60 7 1.79
71 0.373 0.483 0.483- 92 1.09 61 1.45 72 1.51
72 0.247 0.406 0.472- 66 1.46 71 1.51 70 1.60
73 0.891 0.900 0.039- 64 1.03
74 0.314 0.908 0.515- 65 1.02
75 0.196 0.784 0.672- 67 1.02
76 0.762 0.266 0.084- 68 1.03
77 0.010 0.162 0.591- 69 1.02
78 0.689 0.955 0.839- 57 1.10
79 0.921 0.088 0.400- 58 1.11
80 0.085 0.446 0.925- 59 1.10
81 0.831 0.041 0.738- 60 1.09
82 0.442 0.642 0.376- 61 1.09
83 0.745 0.943 0.620- 62 1.09
84 0.005 0.498 0.209- 63 1.10
85 0.756 0.049 0.968- 57 1.09
86 0.020 0.981 0.319- 58 1.10
87 0.027 0.367 0.067- 59 1.10
88 0.882 0.902 0.832- 60 1.09
89 0.306 0.560 0.305- 61 1.07
90 0.660 0.017 0.487- 62 1.09
91 0.863 0.495 0.107- 63 1.10
92 0.357 0.560 0.556- 71 1.09
93 0.087 0.384 0.352- 66 1.08
94 0.385 0.261 0.544- 70 1.08
LATTYP: Found a simple cubic cell.
ALAT = 10.1600000000
Lattice vectors:
A1 = ( 10.1600000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.1600000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.1600000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1048.7721
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
position of ions in fractional coordinates (direct lattice)
0.509987800 0.645560790 0.837096770
0.787702820 0.532880640 0.819494370
0.367654630 0.460346490 0.022580480
0.210189270 0.811718000 0.266964490
0.683155000 0.829096370 0.024471370
0.617543980 0.538615470 0.669484600
0.216524280 0.113151910 0.500989240
0.517198170 0.445553980 0.255472010
0.539396540 0.109836440 0.926944700
0.015690550 0.488986590 0.540620940
0.435910970 0.006148240 0.679756550
0.216639100 0.245087710 0.969992800
0.993946940 0.111024840 0.880328590
0.845406720 0.879462150 0.415304070
0.602718930 0.162261580 0.207511210
0.978709280 0.700213510 0.073559250
0.868100830 0.339743150 0.722790060
0.601583570 0.254290030 0.685395230
0.151954550 0.205212020 0.242297330
0.577711990 0.804035590 0.532584880
0.025215220 0.934636700 0.642317980
0.497067330 0.876932730 0.253247050
0.024674690 0.683226870 0.771428650
0.816724520 0.589250210 0.322546330
0.921583670 0.133242940 0.183129500
0.614685250 0.734127110 0.913437800
0.378006280 0.602074990 0.929018490
0.495682350 0.457957600 0.119047930
0.198622890 0.081045140 0.342111730
0.237413080 0.167201090 0.109287610
0.352773260 0.325226600 0.929505350
0.541645910 0.396857910 0.635668850
0.593777340 0.796545710 0.154782210
0.614824670 0.648546170 0.550436750
0.418631890 0.042232050 0.837273330
0.510054840 0.163435470 0.074389060
0.802781820 0.748330230 0.334435830
0.593769060 0.239308610 0.844895940
0.525802310 0.129108990 0.620840280
0.050645040 0.656714080 0.930500260
0.153070190 0.142424410 0.863970190
0.552325910 0.278238200 0.316431890
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
0.965794410 0.072198390 0.035962760
0.671050940 0.989260100 0.940168150
0.916403370 0.014661280 0.318804500
0.116312160 0.390877760 0.011974180
0.916048990 0.986172100 0.775437190
0.396879460 0.546985110 0.357324560
0.707515250 0.925977470 0.520445740
0.920737680 0.556654070 0.174677910
0.850240620 0.807604260 0.046409770
0.315381730 0.994775220 0.566133850
0.128840450 0.461340700 0.412000000
0.119299970 0.819768240 0.726497340
0.764936640 0.199400640 0.160496810
0.075762190 0.085799520 0.584325580
0.278628610 0.270870280 0.548175590
0.373185220 0.483287560 0.483093010
0.246504370 0.405526120 0.472418610
0.891422280 0.900262340 0.038675450
0.313890280 0.907780990 0.515452250
0.196393700 0.784319680 0.671945000
0.761688860 0.265693270 0.084011540
0.010115700 0.161687220 0.590606450
0.688998490 0.955429170 0.839040890
0.920527660 0.087993310 0.400212450
0.084731540 0.446243150 0.924910620
0.831037380 0.040670380 0.737826800
0.442055780 0.642335570 0.376300580
0.744669300 0.942848680 0.619888750
0.004597690 0.498103960 0.209299920
0.755966800 0.049326790 0.968137400
0.019657600 0.980569220 0.318708400
0.026800150 0.367014130 0.067162190
0.881646800 0.901545730 0.832199760
0.306340530 0.559857400 0.304927570
0.660380680 0.016714940 0.486972070
0.863038060 0.494521660 0.106861820
0.357179920 0.559961300 0.555723610
0.086932390 0.383738190 0.352006690
0.384646600 0.261339710 0.543796350
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.049212598 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.049212598 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.049212598 0.000000000 0.000000000 0.500000000
Length of vectors
0.049212598 0.049212598 0.049212598
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.049213 0.000000 0.000000 1.000000
0.000000 0.049213 0.000000 1.000000
0.000000 0.000000 0.049213 1.000000
0.049213 0.049213 0.000000 1.000000
0.000000 0.049213 0.049213 1.000000
0.049213 0.000000 0.049213 1.000000
0.049213 0.049213 0.049213 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 237
number of dos NEDOS = 301 number of ions NIONS = 94
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 2286 max aug-charges IRDMAX= 4184
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 25 31 7 8 1 22
NGX,Y,Z is equivalent to a cutoff of 8.18, 8.18, 8.18 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.36, 16.36, 16.36 a.u.
SYSTEM = structure opt. SiCONB type 5 (SiO)2B(NC-
POSCAR = structure opt. SiCONB type 5 (SiO)2B(NC-
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.57 16.57 16.57*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 800 number of steps for IOM
NBLOCK = 1; KBLOCK = 800 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.236E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 12.01 14.00 10.81 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 5.00 3.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.75 0.82 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00 1.00
NELECT = 379.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.11E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 11.16 75.29
Fermi-wavevector in a.u.,A,eV,Ry = 1.166078 2.203568 18.500351 1.359737
Thomas-Fermi vector in A = 2.302596
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 47
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.04921260 0.00000000 0.00000000 0.125
0.00000000 0.04921260 0.00000000 0.125
0.00000000 0.00000000 0.04921260 0.125
0.04921260 0.04921260 0.00000000 0.125
0.00000000 0.04921260 0.04921260 0.125
0.04921260 0.00000000 0.04921260 0.125
0.04921260 0.04921260 0.04921260 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.50998780 0.64556079 0.83709677
0.78770282 0.53288064 0.81949437
0.36765463 0.46034649 0.02258048
0.21018927 0.81171800 0.26696449
0.68315500 0.82909637 0.02447137
0.61754398 0.53861547 0.66948460
0.21652428 0.11315191 0.50098924
0.51719817 0.44555398 0.25547201
0.53939654 0.10983644 0.92694470
0.01569055 0.48898659 0.54062094
0.43591097 0.00614824 0.67975655
0.21663910 0.24508771 0.96999280
0.99394694 0.11102484 0.88032859
0.84540672 0.87946215 0.41530407
0.60271893 0.16226158 0.20751121
0.97870928 0.70021351 0.07355925
0.86810083 0.33974315 0.72279006
0.60158357 0.25429003 0.68539523
0.15195455 0.20521202 0.24229733
0.57771199 0.80403559 0.53258488
0.02521522 0.93463670 0.64231798
0.49706733 0.87693273 0.25324705
0.02467469 0.68322687 0.77142865
0.81672452 0.58925021 0.32254633
0.92158367 0.13324294 0.18312950
0.61468525 0.73412711 0.91343780
0.37800628 0.60207499 0.92901849
0.49568235 0.45795760 0.11904793
0.19862289 0.08104514 0.34211173
0.23741308 0.16720109 0.10928761
0.35277326 0.32522660 0.92950535
0.54164591 0.39685791 0.63566885
0.59377734 0.79654571 0.15478221
0.61482467 0.64854617 0.55043675
0.41863189 0.04223205 0.83727333
0.51005484 0.16343547 0.07438906
0.80278182 0.74833023 0.33443583
0.59376906 0.23930861 0.84489594
0.52580231 0.12910899 0.62084028
0.05064504 0.65671408 0.93050026
0.15307019 0.14242441 0.86397019
0.55232591 0.27823820 0.31643189
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
0.96579441 0.07219839 0.03596276
0.67105094 0.98926010 0.94016815
0.91640337 0.01466128 0.31880450
0.11631216 0.39087776 0.01197418
0.91604899 0.98617210 0.77543719
0.39687946 0.54698511 0.35732456
0.70751525 0.92597747 0.52044574
0.92073768 0.55665407 0.17467791
0.85024062 0.80760426 0.04640977
0.31538173 0.99477522 0.56613385
0.12884045 0.46134070 0.41200000
0.11929997 0.81976824 0.72649734
0.76493664 0.19940064 0.16049681
0.07576219 0.08579952 0.58432558
0.27862861 0.27087028 0.54817559
0.37318522 0.48328756 0.48309301
0.24650437 0.40552612 0.47241861
0.89142228 0.90026234 0.03867545
0.31389028 0.90778099 0.51545225
0.19639370 0.78431968 0.67194500
0.76168886 0.26569327 0.08401154
0.01011570 0.16168722 0.59060645
0.68899849 0.95542917 0.83904089
0.92052766 0.08799331 0.40021245
0.08473154 0.44624315 0.92491062
0.83103738 0.04067038 0.73782680
0.44205578 0.64233557 0.37630058
0.74466930 0.94284868 0.61988875
0.00459769 0.49810396 0.20929992
0.75596680 0.04932679 0.96813740
0.01965760 0.98056922 0.31870840
0.02680015 0.36701413 0.06716219
0.88164680 0.90154573 0.83219976
0.30634053 0.55985740 0.30492757
0.66038068 0.01671494 0.48697207
0.86303806 0.49452166 0.10686182
0.35717992 0.55996130 0.55572361
0.08693239 0.38373819 0.35200669
0.38464660 0.26133971 0.54379635
position of ions in cartesian coordinates (Angst):
5.18147605 6.55889763 8.50490318
8.00306065 5.41406730 8.32606280
3.73537104 4.67712034 0.22941768
2.13552298 8.24705488 2.71235922
6.94085480 8.42361912 0.24862912
6.27424684 5.47233318 6.80196354
2.19988668 1.14962341 5.09005068
5.25473341 4.52682844 2.59559562
5.48026885 1.11593823 9.41775815
0.15941599 4.96810375 5.49270875
4.42885546 0.06246612 6.90632655
2.20105326 2.49009113 9.85512685
10.09850091 1.12801237 8.94413847
8.58933228 8.93533544 4.21948935
6.12362433 1.64857765 2.10831389
9.94368628 7.11416926 0.74736198
8.81990443 3.45179040 7.34354701
6.11208907 2.58358670 6.96361554
1.54385823 2.08495412 2.46174087
5.86955382 8.16900159 5.41106238
0.25618664 9.49590887 6.52595068
5.05020407 8.90963654 2.57299003
0.25069485 6.94158500 7.83771508
8.29792112 5.98678213 3.27707071
9.36329009 1.35374827 1.86059572
6.24520214 7.45873144 9.28052805
3.84054380 6.11708190 9.43882786
5.03613268 4.65284922 1.20952697
2.01800856 0.82341862 3.47585518
2.41211689 1.69876307 1.11036212
3.58417632 3.30430226 9.44377436
5.50312245 4.03207637 6.45839552
6.03277777 8.09290441 1.57258725
6.24661865 6.58922909 5.59243738
4.25330000 0.42907763 8.50669703
5.18215717 1.66050438 0.75579285
8.15626329 7.60303514 3.39786803
6.03269365 2.43137548 8.58414275
5.34215147 1.31174734 6.30773724
0.51455361 6.67221505 9.45388264
1.55519313 1.44703201 8.77793713
5.61163125 2.82690011 3.21494800
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
9.81247121 0.73353564 0.36538164
6.81787755 10.05088262 9.55210840
9.31065824 0.14895860 3.23905372
1.18173155 3.97131804 0.12165767
9.30705774 10.01950854 7.87844185
4.03229531 5.55736872 3.63041753
7.18835494 9.40793110 5.28772872
9.35469483 5.65560535 1.77472757
8.63844470 8.20525928 0.47152326
3.20427838 10.10691624 5.75191992
1.30901897 4.68722151 4.18592000
1.21208770 8.32884532 7.38121297
7.77175626 2.02591050 1.63064759
0.76974385 0.87172312 5.93674789
2.83086668 2.75204204 5.56946399
3.79156184 4.91020161 4.90822498
2.50448440 4.12014538 4.79977308
9.05685036 9.14666537 0.39294257
3.18912524 9.22305486 5.23699486
1.99535999 7.96868795 6.82696120
7.73875882 2.69944362 0.85355725
0.10277551 1.64274216 6.00056153
7.00022466 9.70716037 8.52465544
9.35256103 0.89401203 4.06615849
0.86087245 4.53383040 9.39709190
8.44333978 0.41321106 7.49632029
4.49128672 6.52612939 3.82321389
7.56584009 9.57934259 6.29806970
0.04671253 5.06073623 2.12648719
7.68062269 0.50116019 9.83627598
0.19972122 9.96258328 3.23807734
0.27228952 3.72886356 0.68236785
8.95753149 9.15970462 8.45514956
3.11241978 5.68815118 3.09806411
6.70946771 0.16982379 4.94763623
8.76846669 5.02434007 1.08571609
3.62894799 5.68920681 5.64615188
0.88323308 3.89878001 3.57638797
3.90800946 2.65521145 5.52497092
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 19093
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 19066
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 19066
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 19066
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 19072
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 19072
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 19072
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 19064
maximum and minimum number of plane-waves per node : 19093 19064
maximum number of plane-waves: 19093
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -17 IYMIN= -17 IZMIN= -17
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 288579. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 10720. kBytes
fftplans : 12087. kBytes
grid : 35449. kBytes
one-center: 288. kBytes
wavefun : 200035. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 379.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2188
Maximum index for augmentation-charges 1501 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.174
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.1976627E+04 (-0.1637028E+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 = -11992.54411656
-Hartree energ DENC = -7061.03684239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 956.06555213
PAW double counting = 15435.69342063 -15064.47387034
entropy T*S EENTRO = -0.00427794
eigenvalues EBANDS = -242.64223081
atomic energy EATOM = 19468.19153671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1976.62683729 eV
energy without entropy = 1976.63111522 energy(sigma->0) = 1976.62826327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) :-0.2475362E+04 (-0.2397021E+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 = -11992.54411656
-Hartree energ DENC = -7061.03684239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 956.06555213
PAW double counting = 15435.69342063 -15064.47387034
entropy T*S EENTRO = -0.04428480
eigenvalues EBANDS = -2717.96385856
atomic energy EATOM = 19468.19153671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -498.73479733 eV
energy without entropy = -498.69051252 energy(sigma->0) = -498.72003573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4425
total energy-change (2. order) :-0.2018496E+03 (-0.2003397E+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 = -11992.54411656
-Hartree energ DENC = -7061.03684239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 956.06555213
PAW double counting = 15435.69342063 -15064.47387034
entropy T*S EENTRO = -0.05561257
eigenvalues EBANDS = -2919.80215345
atomic energy EATOM = 19468.19153671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -700.58441999 eV
energy without entropy = -700.52880742 energy(sigma->0) = -700.56588247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4533
total energy-change (2. order) :-0.4369281E+01 (-0.4349971E+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 = -11992.54411656
-Hartree energ DENC = -7061.03684239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 956.06555213
PAW double counting = 15435.69342063 -15064.47387034
entropy T*S EENTRO = -0.05543120
eigenvalues EBANDS = -2924.17161541
atomic energy EATOM = 19468.19153671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -704.95370058 eV
energy without entropy = -704.89826938 energy(sigma->0) = -704.93522351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4497
total energy-change (2. order) :-0.1302176E+00 (-0.1300145E+00)
number of electron 378.9999925 magnetization
augmentation part 24.3751481 magnetization
Broyden mixing:
rms(total) = 0.64025E+01 rms(broyden)= 0.63992E+01
rms(prec ) = 0.78923E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 477.37766585
Ewald energy TEWEN = -11992.54411656
-Hartree energ DENC = -7061.03684239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 956.06555213
PAW double counting = 15435.69342063 -15064.47387034
entropy T*S EENTRO = -0.05543062
eigenvalues EBANDS = -2924.30183356
atomic energy EATOM = 19468.19153671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -705.08391815 eV
energy without entropy = -705.02848753 energy(sigma->0) = -705.06544127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4209
total energy-change (2. order) : 0.7930781E+02 (-0.3169845E+02)
number of electron 378.9999940 magnetization
augmentation part 18.7550293 magnetization
Broyden mixing:
rms(total) = 0.30695E+01 rms(broyden)= 0.30679E+01
rms(prec ) = 0.32829E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1044
1.1044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 477.37766585
Ewald energy TEWEN = -11992.54411656
-Hartree energ DENC = -7815.45194199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1006.55772002
PAW double counting = 27027.85031757 -26668.68000078
entropy T*S EENTRO = -0.05235325
eigenvalues EBANDS = -2129.02494047
atomic energy EATOM = 19468.19153671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -625.77611289 eV
energy without entropy = -625.72375965 energy(sigma->0) = -625.75866181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4749
total energy-change (2. order) : 0.1752948E+01 (-0.1407526E+01)
number of electron 378.9999943 magnetization
augmentation part 18.4367998 magnetization
Broyden mixing:
rms(total) = 0.13458E+01 rms(broyden)= 0.13457E+01
rms(prec ) = 0.14823E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2496
1.1355 1.3636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 477.37766585
Ewald energy TEWEN = -11992.54411656
-Hartree energ DENC = -7908.86170972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1013.68924960
PAW double counting = 38870.98623594 -38511.94254793
entropy T*S EENTRO = -0.04595982
eigenvalues EBANDS = -2040.87351889
atomic energy EATOM = 19468.19153671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -624.02316481 eV
energy without entropy = -623.97720498 energy(sigma->0) = -624.00784487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4479
total energy-change (2. order) : 0.4791451E+00 (-0.2162520E+00)
number of electron 378.9999943 magnetization
augmentation part 18.5587185 magnetization
Broyden mixing:
rms(total) = 0.54543E+00 rms(broyden)= 0.54538E+00
rms(prec ) = 0.61328E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4660
2.2987 1.0497 1.0497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 477.37766585
Ewald energy TEWEN = -11992.54411656
-Hartree energ DENC = -7958.25697660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1017.68563125
PAW double counting = 45602.11267381 -45243.56416435
entropy T*S EENTRO = -0.04376627
eigenvalues EBANDS = -1994.50250354
atomic energy EATOM = 19468.19153671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -623.54401969 eV
energy without entropy = -623.50025343 energy(sigma->0) = -623.52943094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4470
total energy-change (2. order) : 0.3605200E-01 (-0.4170587E-01)
number of electron 378.9999942 magnetization
augmentation part 18.4939237 magnetization
Broyden mixing:
rms(total) = 0.11135E+00 rms(broyden)= 0.11131E+00
rms(prec ) = 0.13608E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3804
2.3649 1.2213 0.9676 0.9676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 477.37766585
Ewald energy TEWEN = -11992.54411656
-Hartree energ DENC = -8006.65421092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1021.39883468
PAW double counting = 49825.47971619 -49467.48073129
entropy T*S EENTRO = -0.04514775
eigenvalues EBANDS = -1949.23151462
atomic energy EATOM = 19468.19153671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -623.50796769 eV
energy without entropy = -623.46281995 energy(sigma->0) = -623.49291845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4398
total energy-change (2. order) :-0.1393037E-01 (-0.5957028E-02)
number of electron 378.9999942 magnetization
augmentation part 18.4883908 magnetization
Broyden mixing:
rms(total) = 0.66600E-01 rms(broyden)= 0.66585E-01
rms(prec ) = 0.78090E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3716
2.3637 0.9418 1.0039 1.0039 1.5448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 477.37766585
Ewald energy TEWEN = -11992.54411656
-Hartree energ DENC = -8012.80446898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1021.86472007
PAW double counting = 50153.28016328 -49795.27609712
entropy T*S EENTRO = -0.04672210
eigenvalues EBANDS = -1943.56457922
atomic energy EATOM = 19468.19153671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -623.52189807 eV
energy without entropy = -623.47517597 energy(sigma->0) = -623.50632403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 4560
total energy-change (2. order) :-0.6266765E-02 (-0.1896032E-02)
number of electron 378.9999942 magnetization
augmentation part 18.4983930 magnetization
Broyden mixing:
rms(total) = 0.33303E-01 rms(broyden)= 0.33292E-01
rms(prec ) = 0.40897E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3883
2.3946 2.0199 0.9794 0.9794 0.9269 1.0295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 477.37766585
Ewald energy TEWEN = -11992.54411656
-Hartree energ DENC = -8014.80098009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1021.98799671
PAW double counting = 50029.97804753 -49671.93772859
entropy T*S EENTRO = -0.04803408
eigenvalues EBANDS = -1941.73255232
atomic energy EATOM = 19468.19153671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -623.52816483 eV
energy without entropy = -623.48013075 energy(sigma->0) = -623.51215347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) :-0.2648088E-02 (-0.4514015E-03)
number of electron 378.9999942 magnetization
augmentation part 18.4951000 magnetization
Broyden mixing:
rms(total) = 0.14147E-01 rms(broyden)= 0.14143E-01
rms(prec ) = 0.18616E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4189
2.4974 2.4974 1.0783 1.0783 0.8502 0.9654 0.9654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 477.37766585
Ewald energy TEWEN = -11992.54411656
-Hartree energ DENC = -8017.25571388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1022.14221364
PAW double counting = 49968.79429531 -49610.74632126
entropy T*S EENTRO = -0.04901144
eigenvalues EBANDS = -1939.44136131
atomic energy EATOM = 19468.19153671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -623.53081292 eV
energy without entropy = -623.48180149 energy(sigma->0) = -623.51447578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4533
total energy-change (2. order) :-0.8123796E-03 (-0.1709176E-03)
number of electron 378.9999942 magnetization
augmentation part 18.4963150 magnetization
Broyden mixing:
rms(total) = 0.48838E-02 rms(broyden)= 0.48792E-02
rms(prec ) = 0.71590E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4054
2.6326 2.4379 1.0178 1.0178 1.2426 0.8481 1.0232 1.0232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 477.37766585
Ewald energy TEWEN = -11992.54411656
-Hartree energ DENC = -8018.21539407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1022.19480226
PAW double counting = 49899.62565050 -49541.56167381
entropy T*S EENTRO = -0.04964814
eigenvalues EBANDS = -1938.55044805
atomic energy EATOM = 19468.19153671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -623.53162530 eV
energy without entropy = -623.48197716 energy(sigma->0) = -623.51507592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4578
total energy-change (2. order) :-0.1062523E-03 (-0.4661589E-04)
number of electron 378.9999942 magnetization
augmentation part 18.4964119 magnetization
Broyden mixing:
rms(total) = 0.32932E-02 rms(broyden)= 0.32909E-02
rms(prec ) = 0.45565E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3977
2.7549 2.4442 1.3785 1.0133 1.0133 1.1253 0.8117 1.0192 1.0192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 477.37766585
Ewald energy TEWEN = -11992.54411656
-Hartree energ DENC = -8018.60966671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1022.21763263
PAW double counting = 49897.91774060 -49539.85316071
entropy T*S EENTRO = -0.04984899
eigenvalues EBANDS = -1938.17951437
atomic energy EATOM = 19468.19153671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -623.53173155 eV
energy without entropy = -623.48188257 energy(sigma->0) = -623.51511522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4227
total energy-change (2. order) :-0.1721640E-04 (-0.6860970E-05)
number of electron 378.9999942 magnetization
augmentation part 18.4960148 magnetization
Broyden mixing:
rms(total) = 0.15117E-02 rms(broyden)= 0.15111E-02
rms(prec ) = 0.22670E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4544
2.9364 2.4317 2.1787 1.0130 1.0130 0.8432 1.0396 1.0396 1.0245 1.0245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 477.37766585
Ewald energy TEWEN = -11992.54411656
-Hartree energ DENC = -8018.82294007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1022.22885898
PAW double counting = 49897.90802247 -49539.84338190
entropy T*S EENTRO = -0.05001561
eigenvalues EBANDS = -1937.97737864
atomic energy EATOM = 19468.19153671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -623.53174877 eV
energy without entropy = -623.48173316 energy(sigma->0) = -623.51507690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3273
total energy-change (2. order) :-0.4342794E-05 (-0.2921420E-05)
number of electron 378.9999942 magnetization
augmentation part 18.4960148 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 477.37766585
Ewald energy TEWEN = -11992.54411656
-Hartree energ DENC = -8018.93510323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1022.23398231
PAW double counting = 49901.56837963 -49543.50385692
entropy T*S EENTRO = -0.05016318
eigenvalues EBANDS = -1937.87007772
atomic energy EATOM = 19468.19153671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -623.53175311 eV
energy without entropy = -623.48158993 energy(sigma->0) = -623.51503205
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -87.2225 2 -84.9933 3 -88.0010 4 -85.9350 5 -86.5480
6 -86.5162 7 -85.9108 8 -86.8242 9 -86.6856 10 -86.7494
11 -87.1125 12 -86.3311 13 -86.5569 14 -85.7936 15 -87.0057
16 -86.2525 17 -86.2979 18 -86.8798 19 -86.1754 20 -86.8475
21 -85.6775 22 -87.1594 23 -86.5176 24 -86.1108 25 -86.3194
26 -73.3025 27 -73.4576 28 -74.8186 29 -72.8647 30 -72.6358
31 -72.9684 32 -72.9278 33 -72.8231 34 -73.1530 35 -73.0096
36 -72.8588 37 -72.3364 38 -72.7593 39 -73.1030 40 -72.2082
41 -72.6925 42 -72.2033 43 -72.1532 44 -72.4359 45 -72.6253
46 -72.6254 47 -71.6650 48 -73.2431 49 -73.2828 50 -72.0928
51 -72.6584 52 -73.0697 53 -72.7652 54 -72.6015 55 -72.4935
56 -72.9674 57 -50.1549 58 -50.1386 59 -50.5020 60 -49.9473
61 -50.6069 62 -49.9120 63 -49.8463 64 -64.7994 65 -64.9662
66 -64.9841 67 -64.6127 68 -65.3452 69 -64.3301 70 -64.6539
71 -64.6000 72 -29.5618 73 -35.6570 74 -35.9954 75 -35.6333
76 -36.1327 77 -35.4097 78 -34.6337 79 -34.4728 80 -33.8602
81 -34.4398 82 -34.0197 83 -34.4114 84 -33.9843 85 -34.5042
86 -34.3627 87 -34.2642 88 -34.2585 89 -34.0870 90 -34.2088
91 -33.9286 92 -34.8067 93 -35.3475 94 -34.6518
E-fermi : 3.8799 XC(G=0): -9.0871 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6643 2.00000
2 -18.3634 2.00000
3 -18.1374 2.00000
4 -17.8394 2.00000
5 -17.7413 2.00000
6 -17.7158 2.00000
7 -17.6819 2.00000
8 -17.4698 2.00000
9 -17.4051 2.00000
10 -17.3015 2.00000
11 -17.1920 2.00000
12 -17.0779 2.00000
13 -17.0239 2.00000
14 -17.0049 2.00000
15 -16.9928 2.00000
16 -16.8289 2.00000
17 -16.8223 2.00000
18 -16.7220 2.00000
19 -16.7182 2.00000
20 -16.6411 2.00000
21 -16.6198 2.00000
22 -16.5430 2.00000
23 -16.5078 2.00000
24 -16.4032 2.00000
25 -16.3275 2.00000
26 -16.2981 2.00000
27 -16.1225 2.00000
28 -16.0854 2.00000
29 -15.7980 2.00000
30 -15.7412 2.00000
31 -15.2528 2.00000
32 -14.0047 2.00000
33 -13.4803 2.00000
34 -13.1946 2.00000
35 -12.9892 2.00000
36 -12.9770 2.00000
37 -12.7989 2.00000
38 -12.4551 2.00000
39 -11.8941 2.00000
40 -10.0723 2.00000
41 -9.9874 2.00000
42 -9.5102 2.00000
43 -9.2550 2.00000
44 -9.2139 2.00000
45 -8.5512 2.00000
46 -8.2870 2.00000
47 -7.8534 2.00000
48 -7.6069 2.00000
49 -7.2062 2.00000
50 -6.9866 2.00000
51 -6.9182 2.00000
52 -6.6592 2.00000
53 -6.5874 2.00000
54 -6.4848 2.00000
55 -6.3216 2.00000
56 -6.1288 2.00000
57 -6.1051 2.00000
58 -5.8343 2.00000
59 -5.6148 2.00000
60 -5.6093 2.00000
61 -5.2867 2.00000
62 -5.2274 2.00000
63 -5.2180 2.00000
64 -4.9300 2.00000
65 -4.8799 2.00000
66 -4.7597 2.00000
67 -4.7427 2.00000
68 -4.6543 2.00000
69 -4.5569 2.00000
70 -4.5039 2.00000
71 -4.4288 2.00000
72 -4.2633 2.00000
73 -4.2333 2.00000
74 -4.2209 2.00000
75 -4.1502 2.00000
76 -4.0781 2.00000
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84 -3.6038 2.00000
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86 -3.5058 2.00000
87 -3.4637 2.00000
88 -3.4238 2.00000
89 -3.3384 2.00000
90 -3.3108 2.00000
91 -3.1767 2.00000
92 -3.1505 2.00000
93 -3.1235 2.00000
94 -2.9493 2.00000
95 -2.9145 2.00000
96 -2.8939 2.00000
97 -2.8133 2.00000
98 -2.7095 2.00000
99 -2.6805 2.00000
100 -2.6468 2.00000
101 -2.5775 2.00000
102 -2.5288 2.00000
103 -2.5017 2.00000
104 -2.4658 2.00000
105 -2.3413 2.00000
106 -2.3127 2.00000
107 -2.2699 2.00000
108 -2.1729 2.00000
109 -2.0915 2.00000
110 -2.0611 2.00000
111 -2.0235 2.00000
112 -1.9435 2.00000
113 -1.8300 2.00000
114 -1.8110 2.00000
115 -1.7479 2.00000
116 -1.6861 2.00000
117 -1.6669 2.00000
118 -1.6547 2.00000
119 -1.6172 2.00000
120 -1.5088 2.00000
121 -1.4862 2.00000
122 -1.4424 2.00000
123 -1.3870 2.00000
124 -1.3570 2.00000
125 -1.3373 2.00000
126 -1.2975 2.00000
127 -1.2390 2.00000
128 -1.1898 2.00000
129 -1.1337 2.00000
130 -1.0683 2.00000
131 -1.0547 2.00000
132 -0.9988 2.00000
133 -0.9494 2.00000
134 -0.9005 2.00000
135 -0.8470 2.00000
136 -0.7869 2.00000
137 -0.7634 2.00000
138 -0.6971 2.00000
139 -0.6775 2.00000
140 -0.6600 2.00000
141 -0.6153 2.00000
142 -0.5358 2.00000
143 -0.4987 2.00000
144 -0.4923 2.00000
145 -0.4547 2.00000
146 -0.4067 2.00000
147 -0.3663 2.00000
148 -0.3533 2.00000
149 -0.2952 2.00000
150 -0.2503 2.00000
151 -0.2136 2.00000
152 -0.1554 2.00000
153 -0.1075 2.00000
154 -0.0488 2.00000
155 -0.0182 2.00000
156 0.0299 2.00000
157 0.0607 2.00000
158 0.0971 2.00000
159 0.1394 2.00000
160 0.1467 2.00000
161 0.2164 2.00000
162 0.2695 2.00000
163 0.3433 2.00000
164 0.3601 2.00000
165 0.4511 2.00000
166 0.4620 2.00000
167 0.4955 2.00000
168 0.5534 2.00000
169 0.7287 2.00000
170 0.7414 2.00000
171 0.7569 2.00000
172 0.7780 2.00000
173 0.9740 2.00000
174 1.0354 2.00000
175 1.0798 2.00000
176 1.1785 2.00000
177 1.2323 2.00000
178 1.2551 2.00000
179 1.3898 2.00000
180 1.4809 2.00000
181 1.5244 2.00000
182 1.6207 2.00000
183 1.8177 2.00000
184 1.9803 2.00000
185 2.1623 2.00000
186 2.3855 2.00000
187 2.5017 2.00000
188 3.0815 2.00000
189 3.4428 2.00839
190 3.8955 0.86818
191 4.5082 -0.00008
192 5.1956 -0.00000
193 5.9330 -0.00000
194 6.2531 -0.00000
195 6.3904 -0.00000
196 6.7184 -0.00000
197 6.8335 -0.00000
198 7.0132 -0.00000
199 7.2029 -0.00000
200 7.3451 -0.00000
201 7.5123 -0.00000
202 7.7965 -0.00000
203 7.9510 -0.00000
204 8.0728 -0.00000
205 8.0990 -0.00000
206 8.1657 -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 -4328.69683 -4120.40255 -3543.54872 442.89918 -284.90329 471.40408
Hartree 2557.05651 2578.73140 2883.14512 78.79052 -200.95144 188.40790
E(xc) -1638.61290 -1638.07418 -1639.29621 0.51458 -0.31869 0.69596
Local -3493.94195 -3680.38760 -4553.05870 -486.89112 484.63072 -620.19234
n-local -105.77904 -98.94388 -80.23532 14.18209 0.73136 6.23882
augment 90.50060 87.51128 84.46525 -3.29763 -0.68323 -1.67710
Kinetic 6439.82180 6382.35994 6383.99047 -58.42926 0.01230 -48.89802
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.2741433 -11.8279304 12.8395484 -12.2316475 -1.4822604 -4.0207017
in kB -3.4741398 -18.0691707 19.6145887 -18.6859169 -2.2644043 -6.1423041
external PRESSURE = -0.6429073 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.275E+02 -.385E+02 -.627E+00 0.303E+02 0.446E+02 0.151E+00 -.280E+01 -.618E+01 0.459E+00 -.580E-03 -.287E-03 -.688E-03
0.171E+02 0.635E+02 0.299E+02 -.172E+02 -.696E+02 -.335E+02 0.102E+00 0.605E+01 0.360E+01 0.914E-03 -.636E-03 0.601E-03
-.611E+02 0.280E+02 0.268E+02 0.665E+02 -.303E+02 -.304E+02 -.540E+01 0.235E+01 0.367E+01 0.102E-02 -.999E-03 0.755E-03
-.937E+01 -.583E+02 0.393E+02 0.919E+01 0.629E+02 -.444E+02 0.165E+00 -.455E+01 0.523E+01 -.991E-03 0.104E-02 -.991E-03
0.370E+02 -.358E+02 0.905E+01 -.414E+02 0.412E+02 -.861E+01 0.448E+01 -.544E+01 -.405E+00 -.101E-02 0.138E-02 0.542E-03
-.844E+01 0.165E+02 0.397E+02 0.936E+01 -.182E+02 -.447E+02 -.927E+00 0.170E+01 0.500E+01 -.891E-03 -.153E-03 0.219E-03
0.608E+01 -.428E+02 -.231E+02 -.581E+01 0.462E+02 0.269E+02 -.236E+00 -.338E+01 -.383E+01 -.657E-03 0.557E-03 0.286E-03
0.715E+01 -.214E+02 0.250E+02 -.848E+01 0.246E+02 -.292E+02 0.171E+01 -.288E+01 0.449E+01 -.386E-04 0.145E-03 -.394E-03
0.318E+02 -.129E+02 0.173E+02 -.361E+02 0.157E+02 -.193E+02 0.427E+01 -.280E+01 0.191E+01 -.115E-02 0.423E-03 0.408E-03
0.654E+01 -.224E+02 0.177E+01 -.407E+01 0.273E+02 -.122E+01 -.241E+01 -.518E+01 -.114E+01 0.320E-03 -.139E-03 -.482E-04
-.154E+02 -.884E+01 -.375E+02 0.173E+02 0.971E+01 0.425E+02 -.191E+01 -.862E+00 -.502E+01 -.944E-03 0.328E-04 0.697E-03
-.365E+02 0.279E+02 -.750E+01 0.409E+02 -.306E+02 0.904E+01 -.425E+01 0.291E+01 -.175E+01 -.513E-03 -.129E-04 -.808E-03
-.290E+02 -.221E+02 -.104E+02 0.333E+02 0.251E+02 0.118E+02 -.431E+01 -.306E+01 -.145E+01 -.108E-02 0.235E-03 -.576E-03
-.347E+02 0.161E+02 0.736E+01 0.397E+02 -.178E+02 -.729E+01 -.505E+01 0.162E+01 -.832E-01 0.178E-03 0.359E-05 -.454E-04
0.358E+02 -.304E+01 -.284E+02 -.402E+02 0.237E+01 0.316E+02 0.466E+01 0.122E+01 -.262E+01 -.259E-03 0.659E-03 -.132E-02
0.102E+02 0.309E+02 -.184E+02 -.120E+02 -.353E+02 0.213E+02 0.181E+01 0.438E+01 -.289E+01 -.867E-03 -.697E-03 0.138E-03
0.498E+02 -.140E+02 0.359E+02 -.561E+02 0.151E+02 -.396E+02 0.516E+01 -.688E+00 0.274E+01 0.114E-02 0.173E-03 -.245E-03
0.346E+01 -.450E+02 0.161E+02 -.588E+01 0.497E+02 -.178E+02 0.240E+01 -.474E+01 0.172E+01 -.674E-03 0.562E-03 0.486E-03
0.211E+02 0.340E+02 0.297E+02 -.240E+02 -.370E+02 -.330E+02 0.285E+01 0.301E+01 0.333E+01 -.101E-02 -.160E-03 -.119E-02
0.219E+02 -.480E+02 -.513E+02 -.224E+02 0.506E+02 0.541E+02 0.791E+00 -.400E+01 -.394E+01 0.451E-03 0.145E-03 0.134E-02
0.254E+02 0.344E+02 0.465E+02 -.271E+02 -.373E+02 -.491E+02 0.210E+01 0.386E+01 0.324E+01 -.221E-03 0.259E-03 0.165E-03
-.397E+02 -.649E+00 0.717E+01 0.437E+02 0.776E+00 -.732E+01 -.592E+01 0.427E+00 0.218E+00 0.112E-02 0.522E-03 0.638E-03
-----------------------------------------------------------------------------------------------
0.168E+02 -.104E+03 -.480E+02 0.149E-12 0.101E-12 0.218E-12 -.168E+02 0.104E+03 0.480E+02 -.131E-01 0.296E-02 0.120E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.18148 6.55890 8.50490 -1.082166 -0.219906 0.926068
8.00306 5.41407 8.32606 -0.043693 0.182228 0.054891
3.73537 4.67712 0.22942 -3.227319 0.596872 -2.667144
2.13552 8.24705 2.71236 -0.418082 -0.196146 -0.062639
6.94085 8.42362 0.24863 0.343823 0.127572 0.150347
6.27425 5.47233 6.80196 -0.026008 -0.687868 -0.714627
2.19989 1.14962 5.09005 0.212062 1.336061 1.395806
5.25473 4.52683 2.59560 5.979717 -1.209627 15.913964
5.48027 1.11594 9.41776 0.029671 -0.120286 -0.273683
0.15942 4.96810 5.49271 0.069507 0.062971 -0.921177
4.42886 0.06247 6.90633 -0.258377 0.023127 -0.094240
2.20105 2.49009 9.85513 -0.631392 1.193727 0.362034
10.09850 1.12801 8.94414 0.084230 0.009279 -0.147613
8.58933 8.93534 4.21949 0.071438 -0.272225 0.026959
6.12362 1.64858 2.10831 -0.533090 1.116514 1.090216
9.94369 7.11417 0.74736 0.640475 -0.494759 0.022546
8.81990 3.45179 7.34355 0.002224 -0.174879 -0.189364
6.11209 2.58359 6.96362 0.250897 0.275201 -0.118261
1.54386 2.08495 2.46174 -0.239395 -0.453478 -0.258621
5.86955 8.16900 5.41106 0.332318 0.209276 0.261234
0.25619 9.49591 6.52595 0.135910 0.114902 -0.091907
5.05020 8.90964 2.57299 -0.159842 0.212672 -0.256019
0.25069 6.94158 7.83772 0.481042 0.146650 0.563006
8.29792 5.98678 3.27707 -0.693800 -0.509581 -0.400126
9.36329 1.35375 1.86060 -0.517327 -0.420091 -0.312933
6.24520 7.45873 9.28053 -0.376900 -0.059103 -0.092464
3.84054 6.11708 9.43883 1.147129 -1.429556 0.467348
5.03613 4.65285 1.20953 -2.062056 0.625287 -12.526420
2.01801 0.82342 3.47586 0.305801 0.654845 -0.146744
2.41212 1.69876 1.11036 0.222605 -0.345466 0.231175
3.58418 3.30430 9.44377 1.081346 0.352413 -0.112298
5.50312 4.03208 6.45840 0.856822 -0.257533 0.892232
6.03278 8.09290 1.57259 -0.083758 -0.030451 0.005425
6.24662 6.58923 5.59244 -0.112946 0.144126 0.262372
4.25330 0.42908 8.50670 0.062988 0.029673 0.108253
5.18216 1.66050 0.75579 -0.065884 0.216245 0.276378
8.15626 7.60304 3.39787 0.033779 0.368929 0.120726
6.03269 2.43138 8.58414 -0.037293 -0.074640 0.209412
5.34215 1.31175 6.30774 0.098921 -0.045892 0.091730
0.51455 6.67222 9.45388 -0.372407 0.075070 -0.110977
1.55519 1.44703 8.77794 0.084855 -0.135453 0.062162
5.61163 2.82690 3.21495 -0.720298 1.556244 -2.424910
8.77892 6.86275 7.70093 -0.177108 -0.131080 -0.023747
1.03912 7.92389 1.49821 0.038889 0.160371 0.154536
7.68428 2.50389 6.55747 0.068473 -0.037103 0.055173
9.34755 2.54998 8.61948 -0.079939 0.075781 0.022452
6.82587 5.29769 3.06480 -1.466963 -0.953208 -0.788454
4.93902 8.21401 4.05740 0.234655 0.677162 0.186917
5.04152 8.66692 6.79235 0.061869 -0.072046 -0.011932
9.81317 8.58610 5.27538 -0.127420 -0.024114 -0.084857
3.52591 8.85048 1.96182 0.341336 0.033188 -0.040004
5.78951 0.19760 2.79836 0.114603 0.306744 -0.038953
0.79566 5.79632 6.77044 0.124764 -0.237379 -0.414514
9.97904 3.50481 6.15558 -0.274589 -0.035735 0.327223
8.98555 5.49660 4.70443 0.059987 -0.006985 0.203451
9.81247 0.73354 0.36538 -0.026314 0.022072 0.102372
6.81788 10.05088 9.55211 -0.057734 0.021484 0.052622
9.31066 0.14896 3.23905 0.113970 0.217691 -0.051210
1.18173 3.97132 0.12166 1.150663 -0.877175 -0.895665
9.30706 10.01951 7.87844 -0.040997 0.012748 0.052405
4.03230 5.55737 3.63042 1.212246 -1.224801 0.041151
7.18835 9.40793 5.28773 -0.054966 0.023755 -0.029290
9.35469 5.65561 1.77473 0.024884 0.087632 0.041421
8.63844 8.20526 0.47152 -0.247619 0.135069 -0.044423
3.20428 10.10692 5.75192 0.128657 -0.362107 -0.116845
1.30902 4.68722 4.18592 -0.198895 -1.322179 0.804479
1.21209 8.32885 7.38121 -0.127047 0.079084 -0.102073
7.77176 2.02591 1.63065 -0.098476 -0.121169 0.163423
0.76974 0.87172 5.93675 -0.534508 -0.477497 -0.096552
2.83087 2.75204 5.56946 0.129461 0.696758 -3.019240
3.79156 4.91020 4.90822 -2.278407 1.753392 0.766442
2.50448 4.12015 4.79977 2.654389 -2.091193 2.194893
9.05685 9.14667 0.39294 -0.016332 -0.036011 -0.016667
3.18913 9.22305 5.23699 -0.016678 -0.021808 0.043602
1.99536 7.96869 6.82696 -0.003242 0.016336 0.068873
7.73876 2.69944 0.85356 -0.011315 0.038985 0.058250
0.10278 1.64274 6.00056 0.068547 -0.003767 0.034444
7.00022 9.70716 8.52466 -0.006720 0.021722 0.000761
9.35256 0.89401 4.06616 0.034570 -0.012311 0.035265
0.86087 4.53383 9.39709 0.378767 0.327594 0.291140
8.44334 0.41321 7.49632 -0.002566 0.006982 -0.011886
4.49129 6.52613 3.82321 0.063086 -0.337729 -0.597090
7.56584 9.57934 6.29807 0.008204 0.003777 0.002591
0.04671 5.06074 2.12649 0.121586 0.163141 -0.210769
7.68062 0.50116 9.83628 0.008728 -0.023864 -0.006515
0.19972 9.96258 3.23808 -0.024506 -0.069814 -0.009274
0.27229 3.72886 0.68237 0.309786 0.551501 0.590750
8.95753 9.15970 8.45515 0.007300 0.007047 0.007200
3.11242 5.68815 3.09806 -1.074328 0.417192 -0.936223
6.70947 0.16982 4.94764 -0.019134 0.028644 0.011028
8.76847 5.02434 1.08572 -0.012816 -0.013694 0.028391
3.62895 5.68921 5.64615 0.281752 -1.391033 -1.089800
0.88323 3.89878 3.57639 0.350041 0.950843 0.652890
3.90801 2.65521 5.52497 -1.978119 0.554162 0.069720
-----------------------------------------------------------------------------------
total drift: -0.019302 -0.019027 -0.016404
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -623.5317531120 eV
energy without entropy= -623.4815899323 energy(sigma->0) = -623.51503205
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 3951
total energy-change (2. order) : 0.1607348E+02 (-0.2104791E+03)
number of electron 378.9999964 magnetization
augmentation part 18.4583050 magnetization
free energy = -0.607458270453E+03 energy without entropy= -0.607403300401E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 4374
total energy-change (2. order) :-0.1598762E+02 (-0.1755662E+02)
number of electron 378.9999975 magnetization
augmentation part 19.0092524 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7247
0.7247
free energy = -0.623445890602E+03 energy without entropy= -0.623390713022E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 4569
total energy-change (2. order) : 0.2563076E+01 (-0.7624243E+00)
number of electron 378.9999974 magnetization
augmentation part 18.8074711 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0831
1.0831 1.0831
free energy = -0.620882814284E+03 energy without entropy= -0.620827805325E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 4272
total energy-change (2. order) : 0.4501521E+00 (-0.8845810E+00)
number of electron 378.9999972 magnetization
augmentation part 18.5853005 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9744
0.8010 1.0611 1.0611
free energy = -0.620432662143E+03 energy without entropy= -0.620377933836E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 4551
total energy-change (2. order) : 0.1481136E+00 (-0.1167277E+00)
number of electron 378.9999973 magnetization
augmentation part 18.6626904 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1300
1.3326 1.3326 0.9273 0.9273
free energy = -0.620284548563E+03 energy without entropy= -0.620229770170E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 4344
total energy-change (2. order) : 0.6117472E-01 (-0.2906751E-01)
number of electron 378.9999973 magnetization
augmentation part 18.6348139 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2107
2.2188 0.9181 0.9181 1.2074 0.7908
free energy = -0.620223373841E+03 energy without entropy= -0.620168942279E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 4812
total energy-change (2. order) : 0.4399862E-02 (-0.8899792E-02)
number of electron 378.9999973 magnetization
augmentation part 18.6309478 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2100
2.3414 1.3510 0.9182 0.9182 0.8945 0.8367
free energy = -0.620218973978E+03 energy without entropy= -0.620165067100E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 4434
total energy-change (2. order) :-0.5496001E-03 (-0.2218162E-02)
number of electron 378.9999973 magnetization
augmentation part 18.6411420 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2253
2.4165 1.1756 0.9672 1.0663 1.0663 0.9427 0.9427
free energy = -0.620219523578E+03 energy without entropy= -0.620165647340E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 4533
total energy-change (2. order) : 0.5677387E-03 (-0.4266323E-03)
number of electron 378.9999973 magnetization
augmentation part 18.6356161 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3412
2.7398 2.1810 0.9265 0.9265 1.1426 0.8846 0.9644 0.9644
free energy = -0.620218955839E+03 energy without entropy= -0.620165201149E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.6438975E-05 (-0.1754088E-03)
number of electron 378.9999973 magnetization
augmentation part 18.6353956 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3394
2.8636 2.1291 1.3274 0.9075 0.9075 1.0445 1.0445 0.9154 0.9154
free energy = -0.620218949400E+03 energy without entropy= -0.620165283071E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
eigenvalue-minimisations : 4506
total energy-change (2. order) : 0.4478781E-04 (-0.8685898E-04)
number of electron 378.9999973 magnetization
augmentation part 18.6355924 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2921
3.0335 2.2323 1.3388 1.0406 1.0406 0.9013 0.9013 0.8920 0.8920 0.6480
free energy = -0.620218904613E+03 energy without entropy= -0.620165293242E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
eigenvalue-minimisations : 4362
total energy-change (2. order) :-0.1264783E-05 (-0.1438473E-04)
number of electron 378.9999973 magnetization
augmentation part 18.6356244 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3430
3.1348 2.3308 1.5860 1.0168 1.0168 1.0362 1.0362 0.9045 0.9045 0.9033
0.9033
free energy = -0.620218905877E+03 energy without entropy= -0.620165301004E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
eigenvalue-minimisations : 4146
total energy-change (2. order) : 0.6062110E-06 (-0.6187172E-05)
number of electron 378.9999973 magnetization
augmentation part 18.6356244 magnetization
free energy = -0.620218905271E+03 energy without entropy= -0.620165311724E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.5610 2 -84.6645 3 -85.1672 4 -86.1137 5 -86.3204
6 -86.5515 7 -86.6101 8 -87.9263 9 -86.3406 10 -86.6259
11 -87.1854 12 -85.6645 13 -86.3406 14 -85.8880 15 -87.3823
16 -86.6503 17 -85.9959 18 -87.0581 19 -85.7543 20 -86.9228
21 -85.7934 22 -87.0950 23 -86.6268 24 -87.4706 25 -86.1377
26 -72.7248 27 -72.5398 28 -69.6176 29 -72.6613 30 -72.1674
31 -71.5579 32 -73.7880 33 -72.6484 34 -73.5478 35 -72.8529
36 -72.1415 37 -72.8070 38 -72.4152 39 -73.2902 40 -72.6429
41 -72.2168 42 -74.2632 43 -71.9135 44 -72.7985 45 -72.7633
46 -72.3431 47 -74.4376 48 -73.2488 49 -73.1761 50 -72.1866
51 -72.5953 52 -73.1042 53 -72.5343 54 -72.4341 55 -73.0229
56 -72.8392 57 -49.9271 58 -50.1240 59 -49.8360 60 -49.8761
61 -51.5430 62 -49.9907 63 -50.4257 64 -64.7723 65 -65.2755
66 -64.7355 67 -64.7214 68 -65.3631 69 -64.6961 70 -65.9712
71 -65.4719 72 -29.8473 73 -35.6373 74 -36.4480 75 -35.7195
76 -35.9550 77 -35.6874 78 -34.3991 79 -34.4990 80 -33.6189
81 -34.3828 82 -34.6291 83 -34.4478 84 -34.4492 85 -34.2923
86 -34.3695 87 -33.5938 88 -34.1934 89 -33.7107 90 -34.3698
91 -34.3473 92 -37.8821 93 -35.8789 94 -37.0283
E-fermi : 4.2605 XC(G=0): -9.0726 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.0322 2.00000
2 -18.6101 2.00000
3 -18.3906 2.00000
4 -18.1806 2.00000
5 -17.9044 2.00000
6 -17.7406 2.00000
7 -17.6346 2.00000
8 -17.3891 2.00000
9 -17.3280 2.00000
10 -17.2488 2.00000
11 -17.2161 2.00000
12 -17.1380 2.00000
13 -17.0699 2.00000
14 -17.0086 2.00000
15 -16.9485 2.00000
16 -16.8949 2.00000
17 -16.8740 2.00000
18 -16.7894 2.00000
19 -16.6190 2.00000
20 -16.5368 2.00000
21 -16.4845 2.00000
22 -16.4434 2.00000
23 -16.3496 2.00000
24 -16.2873 2.00000
25 -16.2862 2.00000
26 -16.1649 2.00000
27 -16.0348 2.00000
28 -15.9158 2.00000
29 -15.7810 2.00000
30 -15.6444 2.00000
31 -15.3584 2.00000
32 -14.4516 2.00000
33 -13.6319 2.00000
34 -13.5463 2.00000
35 -13.1506 2.00000
36 -12.9977 2.00000
37 -12.9348 2.00000
38 -12.8665 2.00000
39 -12.7371 2.00000
40 -10.0590 2.00000
41 -9.9166 2.00000
42 -9.7709 2.00000
43 -9.4941 2.00000
44 -9.3018 2.00000
45 -9.1745 2.00000
46 -8.4330 2.00000
47 -8.0777 2.00000
48 -7.6998 2.00000
49 -7.4201 2.00000
50 -7.1542 2.00000
51 -6.7836 2.00000
52 -6.7072 2.00000
53 -6.5586 2.00000
54 -6.5068 2.00000
55 -6.3985 2.00000
56 -6.2732 2.00000
57 -6.1212 2.00000
58 -6.0038 2.00000
59 -5.7794 2.00000
60 -5.6601 2.00000
61 -5.6030 2.00000
62 -5.4817 2.00000
63 -5.3824 2.00000
64 -5.3112 2.00000
65 -5.0837 2.00000
66 -5.0733 2.00000
67 -4.9848 2.00000
68 -4.8560 2.00000
69 -4.7465 2.00000
70 -4.6362 2.00000
71 -4.5406 2.00000
72 -4.4852 2.00000
73 -4.3481 2.00000
74 -4.3111 2.00000
75 -4.2744 2.00000
76 -4.1795 2.00000
77 -4.0209 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 -4165.64923 -3782.85838 -3943.78241 532.85309 -297.69702 267.67208
Hartree 2613.12263 2712.64599 2783.23352 106.74856 -224.33675 134.59827
E(xc) -1642.44859 -1641.32579 -1641.96405 0.56560 -0.26517 0.52463
Local -3707.11180 -4120.57620 -4080.13973 -596.68398 529.30778 -382.08532
n-local -91.07518 -93.23169 -105.26406 15.29592 -0.75750 -0.49118
augment 89.40712 86.93822 86.49369 -3.62130 -1.05033 -0.18832
Kinetic 6446.11040 6386.33504 6427.74455 -63.57214 -3.49732 -18.23064
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 19.7330163 25.3048621 3.6991887 -8.4142335 1.7036909 1.7995341
in kB 30.1455306 38.6574705 5.6511384 -12.8541694 2.6026770 2.7490936
external PRESSURE = 24.8180465 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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-.237E+02 -.473E+02 -.606E+02 0.315E+02 0.450E+02 0.760E+02 -.780E+01 0.321E+01 -.151E+02 0.254E-02 -.150E-02 0.487E-02
-.162E+03 0.317E+01 -.270E+02 0.182E+03 -.804E+01 0.318E+02 -.198E+02 0.521E+01 -.484E+01 -.263E-02 0.120E-02 -.443E-02
-.521E+02 0.561E+02 0.546E+02 0.668E+02 -.767E+02 -.633E+02 -.144E+02 0.208E+02 0.812E+01 -.583E-03 -.542E-03 -.536E-02
0.468E+01 0.373E+02 0.322E+02 -.188E+02 -.337E+02 -.221E+02 0.124E+02 -.319E+01 -.116E+02 0.118E-02 0.570E-03 0.671E-03
-.383E+02 0.432E+02 -.626E+02 0.429E+02 -.591E+02 0.647E+02 -.470E+01 0.157E+02 -.240E+01 -.479E-03 0.663E-03 0.217E-02
-.325E+01 0.174E+02 -.651E+01 0.639E-01 -.180E+02 0.926E+01 0.333E+01 0.496E+00 -.279E+01 0.232E-02 -.285E-03 0.243E-04
0.122E+02 -.288E+02 0.222E+02 -.171E+02 0.260E+02 -.258E+02 0.468E+01 0.234E+01 0.381E+01 -.276E-03 -.667E-04 0.239E-02
0.267E+02 -.863E+02 -.562E+02 -.255E+02 0.868E+02 0.568E+02 -.292E+01 0.196E+01 0.503E+00 -.150E-02 -.302E-03 0.234E-02
0.335E+01 0.242E+02 -.380E+01 -.825E+00 -.251E+02 0.274E+01 -.244E+01 0.824E+00 0.854E+00 0.224E-03 -.112E-03 -.297E-02
0.531E+02 -.311E+02 0.113E+03 -.543E+02 0.337E+02 -.120E+03 -.159E+01 -.158E+01 0.634E+01 -.266E-02 0.145E-02 -.402E-03
-.316E+02 -.410E+02 -.579E+01 0.332E+02 0.399E+02 0.368E+01 -.120E+01 0.120E+01 0.218E+01 0.209E-02 0.224E-03 -.149E-02
-.265E+02 0.530E+02 0.198E+02 0.264E+02 -.505E+02 -.195E+02 -.558E+00 -.284E+01 -.139E+00 0.158E-02 -.313E-04 0.304E-02
-.269E+02 0.428E+02 -.136E+02 0.250E+02 -.517E+02 0.151E+02 0.305E+01 0.811E+01 -.119E+01 0.163E-02 0.604E-03 0.216E-02
0.542E+02 0.506E+02 0.101E+02 -.568E+02 -.458E+02 -.701E+01 0.214E+01 -.324E+01 -.294E+01 -.173E-02 -.159E-02 -.304E-02
-.110E+02 -.622E+02 0.118E+03 0.208E+02 0.792E+02 -.125E+03 -.703E+01 -.170E+02 0.876E+01 -.746E-03 0.228E-02 -.749E-03
-.124E+03 -.341E+00 -.650E+02 0.127E+03 0.108E+02 0.811E+02 -.215E+01 -.104E+02 -.162E+02 -.256E-02 -.824E-04 -.568E-02
-.632E+02 -.837E+02 -.460E+02 0.638E+02 0.789E+02 0.528E+02 -.134E+01 0.517E+01 -.642E+01 0.316E-02 -.152E-02 0.439E-02
0.101E+02 -.178E+02 0.180E+02 -.622E+01 0.144E+02 -.167E+02 -.308E+01 0.431E+01 -.189E+01 -.251E-02 -.355E-03 -.298E-02
0.274E+02 0.124E+01 -.443E+02 -.384E+02 -.106E+01 0.524E+02 0.101E+02 -.228E+01 -.803E+01 -.373E-02 -.134E-02 -.147E-02
0.286E+02 -.386E+02 -.486E+02 -.206E+02 0.231E+02 0.488E+02 -.679E+01 0.111E+02 -.480E+01 -.134E-02 0.152E-02 -.537E-02
0.357E+02 -.221E+02 0.202E+02 -.373E+02 0.244E+02 -.213E+02 -.149E+01 0.608E+00 -.723E+00 -.356E-02 0.185E-02 -.249E-02
-.285E+02 -.379E+02 -.902E+00 0.315E+02 0.442E+02 0.406E+00 -.291E+01 -.620E+01 0.466E+00 0.787E-04 0.329E-04 0.492E-03
0.181E+02 0.646E+02 0.314E+02 -.184E+02 -.716E+02 -.356E+02 0.137E+00 0.645E+01 0.381E+01 -.283E-03 0.374E-04 -.274E-03
-.610E+02 0.278E+02 0.266E+02 0.664E+02 -.301E+02 -.300E+02 -.541E+01 0.237E+01 0.360E+01 -.446E-03 -.675E-04 -.127E-02
-.947E+01 -.582E+02 0.379E+02 0.915E+01 0.625E+02 -.427E+02 0.164E+00 -.445E+01 0.513E+01 0.853E-03 -.529E-03 0.872E-03
0.351E+02 -.367E+02 0.894E+01 -.396E+02 0.423E+02 -.838E+01 0.430E+01 -.562E+01 -.432E+00 -.364E-03 -.538E-04 -.734E-03
-.858E+01 0.168E+02 0.394E+02 0.949E+01 -.184E+02 -.442E+02 -.915E+00 0.168E+01 0.495E+01 0.629E-03 -.138E-03 -.747E-03
0.605E+01 -.424E+02 -.229E+02 -.576E+01 0.459E+02 0.269E+02 -.233E+00 -.338E+01 -.390E+01 -.128E-03 -.236E-04 0.194E-03
0.102E+02 -.239E+02 0.229E+02 -.118E+02 0.270E+02 -.271E+02 0.188E+01 -.320E+01 0.410E+01 -.387E-03 -.382E-03 0.162E-03
0.317E+02 -.124E+02 0.173E+02 -.359E+02 0.153E+02 -.192E+02 0.427E+01 -.281E+01 0.192E+01 0.364E-03 -.164E-03 -.945E-03
0.901E+01 -.247E+02 0.731E+01 -.703E+01 0.296E+02 -.681E+01 -.192E+01 -.528E+01 -.798E+00 -.475E-03 0.391E-03 0.262E-03
-.156E+02 -.870E+01 -.373E+02 0.175E+02 0.956E+01 0.422E+02 -.191E+01 -.846E+00 -.500E+01 0.448E-03 -.741E-04 -.916E-03
-.371E+02 0.276E+02 -.772E+01 0.416E+02 -.305E+02 0.937E+01 -.438E+01 0.295E+01 -.166E+01 -.867E-05 -.889E-04 0.804E-03
-.290E+02 -.219E+02 -.107E+02 0.333E+02 0.249E+02 0.121E+02 -.431E+01 -.304E+01 -.143E+01 0.625E-03 -.635E-04 0.224E-03
-.354E+02 0.166E+02 0.714E+01 0.405E+02 -.183E+02 -.708E+01 -.504E+01 0.169E+01 -.967E-01 -.336E-03 0.712E-04 0.660E-03
0.341E+02 -.561E+01 -.290E+02 -.363E+02 0.547E+01 0.310E+02 0.388E+01 0.673E+00 -.235E+01 0.125E-03 -.140E-03 0.492E-03
0.101E+02 0.313E+02 -.185E+02 -.119E+02 -.357E+02 0.214E+02 0.183E+01 0.441E+01 -.290E+01 0.154E-03 0.142E-04 -.672E-03
0.418E+02 -.132E+02 0.342E+02 -.434E+02 0.132E+02 -.360E+02 0.374E+01 -.756E+00 0.177E+01 -.276E-03 -.946E-04 0.606E-03
0.347E+01 -.452E+02 0.166E+02 -.590E+01 0.499E+02 -.184E+02 0.238E+01 -.474E+01 0.171E+01 0.624E-03 -.154E-03 -.261E-03
0.213E+02 0.337E+02 0.286E+02 -.241E+02 -.367E+02 -.320E+02 0.283E+01 0.302E+01 0.334E+01 0.883E-03 0.377E-04 0.669E-03
0.175E+02 -.593E+02 -.629E+02 -.182E+02 0.715E+02 0.757E+02 0.433E+00 -.717E+01 -.760E+01 -.449E-03 0.966E-03 -.443E-03
0.271E+02 0.360E+02 0.551E+02 -.305E+02 -.419E+02 -.607E+02 0.282E+01 0.490E+01 0.470E+01 -.186E-03 0.399E-03 0.534E-03
-.505E+02 0.291E+01 -.306E+01 0.603E+02 -.382E+01 0.457E+01 -.795E+01 0.729E+00 -.837E+00 0.367E-03 -.530E-03 -.382E-03
-----------------------------------------------------------------------------------------------
0.103E+03 -.947E+02 -.437E+02 0.632E-12 -.538E-12 0.915E-13 -.103E+03 0.946E+02 0.437E+02 -.165E-01 -.232E-03 -.145E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.12927 6.54829 8.54958 -0.189869 -0.757968 0.283048
8.00095 5.42286 8.32871 -0.138190 -0.111071 -0.149114
3.57968 4.70592 0.10075 -5.800411 -1.359677 -1.119790
2.11535 8.23759 2.70934 0.659712 0.169958 0.105241
6.95744 8.42977 0.25588 -0.996195 -0.381821 -0.590451
6.27299 5.43915 6.76749 0.826604 1.556259 2.038729
2.21012 1.21408 5.15739 -1.144903 -2.115704 -1.219926
5.54321 4.46847 3.36333 -5.316636 -1.768746 -2.351781
5.48170 1.11014 9.40455 -0.222579 0.709496 1.341692
0.16277 4.97114 5.44827 0.731889 -0.753986 1.166477
4.41639 0.06358 6.90178 0.463938 -0.471295 0.803653
2.17059 2.54768 9.87259 2.635843 -1.800371 -1.048543
10.10256 1.12846 8.93702 0.248344 0.324569 0.170767
8.59278 8.92220 4.22079 0.167220 1.131519 0.315383
6.09791 1.70244 2.16091 0.182943 -1.556064 -3.145501
9.97458 7.09030 0.74845 -0.620068 0.827541 -0.151131
8.82001 3.44335 7.33441 0.027094 0.523144 0.758982
6.12419 2.59686 6.95791 0.526065 -1.904253 1.874040
1.53231 2.06308 2.44926 -0.426657 0.065638 -0.591017
5.88559 8.17910 5.42366 -0.355836 0.494984 0.206770
0.26274 9.50145 6.52152 -0.599170 -0.767535 0.387181
5.04249 8.91990 2.56064 0.471034 0.241006 -0.063247
0.27390 6.94866 7.86488 -0.703997 -0.534654 -1.333961
8.26445 5.96220 3.25777 1.496415 1.488948 0.689025
9.33833 1.33348 1.84550 0.067815 -0.083271 -0.074516
6.22702 7.45588 9.27607 -0.020003 0.355497 0.273444
3.89588 6.04812 9.46137 -1.829980 4.106009 -3.551907
4.93665 4.68301 0.60522 8.141319 -0.802166 7.394626
2.03276 0.85501 3.46878 0.637297 0.457457 1.952021
2.42286 1.68210 1.12151 -0.150413 0.212948 -0.524205
3.63634 3.32130 9.43836 -2.931541 -3.157744 -2.136091
5.54446 4.01965 6.50144 -0.917898 -0.445643 -1.013471
6.02874 8.09144 1.57285 0.108542 0.153327 0.201107
6.24117 6.59618 5.60509 -0.077231 -0.183905 -0.572616
4.25634 0.43051 8.51192 -0.197482 -0.256989 -0.614916
5.17898 1.67094 0.76913 0.496252 -0.261936 0.407876
8.15789 7.62083 3.40369 -0.541521 -2.269703 -0.659138
6.03089 2.42777 8.59425 0.265227 0.120002 -0.956678
5.34692 1.30953 6.31216 -0.054438 0.446310 -0.205310
0.49659 6.67584 9.44853 0.136302 -0.167167 0.723528
1.55929 1.44050 8.78094 -0.055011 0.072791 0.344982
5.57688 2.90198 3.09796 -0.441264 0.115941 1.706140
8.77037 6.85643 7.69978 0.896025 0.179511 -0.065847
1.04099 7.93163 1.50566 -0.355459 -0.152252 -0.342065
7.68758 2.50210 6.56013 -0.226417 -0.372186 -0.493540
9.34369 2.55364 8.62056 -0.119399 -0.238302 -0.038133
6.75510 5.25170 3.02676 6.044811 2.916432 0.018427
4.95034 8.24668 4.06642 0.179620 0.218486 0.112208
5.04451 8.66345 6.79177 -0.033889 0.258168 -0.108393
9.80703 8.58494 5.27129 0.182413 -0.028691 0.145254
3.54238 8.85208 1.95989 -0.834147 -0.151720 0.075682
5.79504 0.21240 2.79648 0.029564 0.876006 0.322363
0.80168 5.78487 6.75045 -0.065491 0.335705 -0.057108
9.96579 3.50308 6.17137 0.301306 0.238449 -0.544163
8.98844 5.49627 4.71425 -1.709794 0.420804 -1.476110
9.81120 0.73460 0.37032 -0.085346 -0.152579 -0.331627
6.81509 10.05192 9.55465 0.148487 -0.091939 -0.040997
9.31616 0.15946 3.23658 -0.198743 -0.463298 0.250918
1.23724 3.92900 0.07845 -1.710913 2.451908 1.122542
9.30508 10.02012 7.88097 0.089374 -0.067517 -0.214608
4.09078 5.49828 3.63240 -2.782767 0.987003 -0.009299
7.18570 9.40908 5.28632 0.427891 0.104631 0.062134
9.35590 5.65983 1.77673 -0.572767 -0.356759 0.113505
8.62650 8.21178 0.46938 1.189724 -0.754313 0.295766
3.21049 10.08945 5.74628 -0.465555 1.564392 0.188341
1.29942 4.62344 4.22473 2.730539 0.055691 2.334034
1.20596 8.33266 7.37629 0.218590 0.036184 -0.074218
7.76701 2.02006 1.63853 -0.769837 0.437542 0.432175
0.74396 0.84869 5.93209 0.756188 0.984746 -0.587028
2.83711 2.78566 5.42381 -0.852358 -2.105963 0.050253
3.68165 4.99479 4.94520 1.194967 -4.493256 -4.577780
2.63254 4.01926 4.90566 -3.126539 2.946513 -1.839041
9.05606 9.14493 0.39214 0.031455 0.071441 -0.029689
3.18832 9.22200 5.23910 -0.114906 -0.513296 -0.457407
1.99520 7.96948 6.83028 -0.022822 0.024025 0.125230
7.73821 2.70132 0.85637 -0.155881 -0.154842 0.282073
0.10608 1.64256 6.00222 -0.162523 0.047797 0.130805
6.99990 9.70821 8.52469 -0.009177 -0.005892 0.090569
9.35423 0.89342 4.06786 0.051373 0.065511 0.041867
0.87915 4.54963 9.41114 0.293472 -0.084036 -0.034878
8.44322 0.41355 7.49575 -0.023784 -0.000803 0.014831
4.49433 6.50984 3.79441 0.060952 -0.344278 -0.293707
7.56624 9.57952 6.29819 0.016865 0.015650 -0.055989
0.05258 5.06861 2.11632 0.103967 0.010649 -0.017447
7.68104 0.50001 9.83596 -0.045881 0.022312 -0.032740
0.19854 9.95922 3.23763 0.072541 0.002413 -0.026848
0.28723 3.75547 0.71087 1.651302 0.530344 -0.387049
8.95788 9.16004 8.45550 -0.029597 -0.038677 0.012625
3.06059 5.70828 3.05290 2.120523 -0.774085 0.005302
6.70854 0.17121 4.94817 -0.039755 -0.020211 -0.014157
8.76785 5.02368 1.08709 0.106680 0.032636 -0.094690
3.64254 5.62210 5.59358 -0.293984 5.035677 5.236900
0.90012 3.94465 3.60789 -0.504906 -0.984183 -0.967743
3.81258 2.68195 5.52833 1.855446 -0.183219 0.677098
-----------------------------------------------------------------------------------
total drift: 0.071817 -0.037030 0.034982
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -620.2189052712 eV
energy without entropy= -620.1653117244 energy(sigma->0) = -620.20104076
d Force = 0.6934933E+01[-0.134E+02, 0.273E+02] d Energy =-0.3312848E+01 0.102E+02
d Force =-0.5221699E+02[-0.157E+03, 0.522E+02] d Ewald =-0.1003580E+03 0.481E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 3.312848 1 .order -6.934933 -27.270757 13.400891
(g-gl).g = 0.273E+02 g.g = 0.273E+02 gl.gl = 0.000E+00
g(Force) = 0.273E+02 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.67051 (harmonic = 0.67051) maximal distance =0.51477209
next E = -632.674414 (d E = -9.14266)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.2937055E+01 (-0.2976622E+02)
number of electron 379.0000069 magnetization
augmentation part 18.5764674 magnetization
free energy = -0.623155960906E+03 energy without entropy= -0.623102806134E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 4461
total energy-change (2. order) :-0.1089554E+01 (-0.1541858E+01)
number of electron 379.0000073 magnetization
augmentation part 18.6757558 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6192
0.6192
free energy = -0.624245514986E+03 energy without entropy= -0.624192726034E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 4443
total energy-change (2. order) : 0.1857125E+00 (-0.5593988E-01)
number of electron 379.0000072 magnetization
augmentation part 18.6279052 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9107
0.9107 0.9107
free energy = -0.624059802465E+03 energy without entropy= -0.624007407818E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 4218
total energy-change (2. order) : 0.5842969E-01 (-0.4758719E-01)
number of electron 379.0000069 magnetization
augmentation part 18.5966659 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0720
1.0478 1.0841 1.0841
free energy = -0.624001372775E+03 energy without entropy= -0.623949125962E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 4920
total energy-change (2. order) : 0.1078144E-01 (-0.4857304E-02)
number of electron 379.0000070 magnetization
augmentation part 18.6028214 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2470
2.2525 0.8627 0.8627 1.0099
free energy = -0.623990591337E+03 energy without entropy= -0.623938225810E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 4389
total energy-change (2. order) : 0.1541454E-03 (-0.1765971E-02)
number of electron 379.0000070 magnetization
augmentation part 18.5993021 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2886
2.4334 1.1533 1.1533 0.8516 0.8516
free energy = -0.623990437191E+03 energy without entropy= -0.623938024851E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.2847856E-03 (-0.2327778E-03)
number of electron 379.0000070 magnetization
augmentation part 18.6011579 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3157
2.5575 1.3747 1.3747 0.8723 0.8723 0.8430
free energy = -0.623990152406E+03 energy without entropy= -0.623937696666E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 4425
total energy-change (2. order) : 0.4527423E-04 (-0.9191796E-04)
number of electron 379.0000070 magnetization
augmentation part 18.6004795 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3334
2.7008 1.8252 1.2099 0.8779 0.8779 0.9211 0.9211
free energy = -0.623990107131E+03 energy without entropy= -0.623937622717E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
eigenvalue-minimisations : 5271
total energy-change (2. order) : 0.1882697E-04 (-0.1165640E-04)
number of electron 379.0000070 magnetization
augmentation part 18.6001970 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3642
2.9648 2.0369 1.2218 0.8793 0.8793 1.0392 1.0392 0.8534
free energy = -0.623990088304E+03 energy without entropy= -0.623937594121E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
eigenvalue-minimisations : 4695
total energy-change (2. order) : 0.3966037E-05 (-0.1073209E-04)
number of electron 379.0000070 magnetization
augmentation part 18.6002233 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3555
2.8812 2.2184 1.3660 1.1192 0.8791 0.8678 0.8678 0.9998 0.9998
free energy = -0.623990084338E+03 energy without entropy= -0.623937586297E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.7927410E-06 (-0.2045392E-05)
number of electron 379.0000070 magnetization
augmentation part 18.6002233 magnetization
free energy = -0.623990083546E+03 energy without entropy= -0.623937585683E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.7855 2 -84.7277 3 -85.8935 4 -86.0563 5 -86.3931
6 -86.5146 7 -86.3586 8 -87.5894 9 -86.4420 10 -86.6666
11 -87.1564 12 -85.8255 13 -86.3907 14 -85.8777 15 -87.3651
16 -86.5218 17 -86.0688 18 -86.9663 19 -85.8826 20 -86.9069
21 -85.7513 22 -87.1441 23 -86.5758 24 -87.1358 25 -86.2074
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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 -4212.60994 -3884.91799 -3845.25033 504.17532 -288.56930 339.10119
Hartree 2585.90641 2661.46259 2818.98089 98.31969 -216.54399 156.91588
E(xc) -1640.92914 -1640.01067 -1640.55849 0.57968 -0.31647 0.55885
Local -3632.14574 -3976.54793 -4211.44493 -562.28996 510.57605 -471.08531
n-local -96.02766 -95.11561 -103.07491 14.37082 0.33747 1.98887
augment 89.76114 87.21210 86.50258 -3.52792 -0.93285 -0.68648
Kinetic 6439.11699 6380.35794 6415.07519 -61.94927 -2.26242 -27.54228
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 10.4497377 9.8181081 -2.3923432 -10.3216484 2.2884940 -0.7492795
in kB 15.9637474 14.9988260 -3.6547102 -15.7680692 3.4960629 -1.1446515
external PRESSURE = 9.1026211 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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0.266E+02 0.356E+02 0.521E+02 -.293E+02 -.404E+02 -.566E+02 0.256E+01 0.456E+01 0.418E+01 0.468E-03 -.449E-03 -.876E-03
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-----------------------------------------------------------------------------------------------
0.846E+02 -.102E+03 -.225E+02 0.114E-12 -.364E-13 -.166E-12 -.846E+02 0.102E+03 0.225E+02 -.108E-01 0.395E-02 0.949E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.14647 6.55178 8.53486 -0.518288 -0.635742 0.555355
8.00165 5.41996 8.32784 -0.112619 -0.036421 -0.059755
3.63098 4.69643 0.14314 -4.090570 -0.590332 -1.656805
2.12200 8.24071 2.71033 0.293130 0.061810 0.027964
6.95198 8.42775 0.25349 -0.547982 -0.237653 -0.385854
6.27341 5.45008 6.77885 0.488919 0.705656 1.133435
2.20675 1.19284 5.13520 -0.683893 -0.919891 -0.423812
5.44816 4.48770 3.11037 -1.905572 -0.703025 -4.090130
5.48123 1.11205 9.40891 -0.146992 0.478221 0.818060
0.16166 4.97014 5.46291 0.549618 -0.533854 0.488806
4.42050 0.06321 6.90328 0.232543 -0.287675 0.525403
2.18063 2.52870 9.86684 1.385517 -0.450116 -0.563651
10.10123 1.12831 8.93936 0.226115 0.265022 0.055711
8.59164 8.92653 4.22036 0.151773 0.693297 0.243828
6.10638 1.68469 2.14358 -0.074306 -0.713394 -1.979292
9.96440 7.09817 0.74809 -0.217167 0.414530 -0.158670
8.81998 3.44613 7.33742 0.009617 0.303394 0.459612
6.12020 2.59249 6.95979 0.398313 -1.063794 1.208999
1.53611 2.07029 2.45338 -0.345751 -0.100051 -0.521981
5.88030 8.17577 5.41951 -0.105651 0.367907 0.276897
0.26058 9.49963 6.52298 -0.351801 -0.448176 0.235870
5.04503 8.91652 2.56471 0.220107 0.203397 -0.171761
0.26626 6.94633 7.85593 -0.354196 -0.338874 -0.679461
8.27548 5.97030 3.26413 0.967211 0.927070 0.471323
9.34656 1.34016 1.85047 -0.069765 -0.199146 -0.173566
6.23301 7.45682 9.27754 -0.134876 0.242895 0.167610
3.87765 6.07084 9.45395 -0.693313 1.679840 -1.979535
4.96943 4.67308 0.80433 4.832816 -0.485717 6.476608
2.02790 0.84460 3.47111 0.540526 0.539570 1.342769
2.41932 1.68759 1.11784 -0.027703 0.005584 -0.255555
3.61915 3.31570 9.44014 -1.621780 -1.884390 -1.440921
5.53084 4.02375 6.48726 -0.260668 -0.370515 -0.323103
6.03007 8.09192 1.57276 0.044314 0.109763 0.170812
6.24297 6.59389 5.60092 -0.087769 -0.030373 -0.320357
4.25534 0.43004 8.51020 -0.106012 -0.171762 -0.381295
5.18003 1.66750 0.76473 0.355903 -0.132952 0.434128
8.15736 7.61497 3.40177 -0.385080 -1.506674 -0.417379
6.03149 2.42896 8.59092 0.166701 0.030996 -0.574292
5.34535 1.31026 6.31070 -0.010870 0.266843 -0.115414
0.50251 6.67464 9.45029 -0.039996 -0.061157 0.444244
1.55794 1.44265 8.77995 0.004437 -0.027819 0.253927
5.58833 2.87724 3.13651 -0.375196 0.240357 0.812045
8.77319 6.85851 7.70016 0.579538 0.097660 -0.070381
1.04037 7.92908 1.50321 -0.217195 -0.047536 -0.160052
7.68650 2.50268 6.55925 -0.122102 -0.271586 -0.317995
9.34496 2.55244 8.62020 -0.123011 -0.148331 -0.035396
6.77841 5.26685 3.03930 3.058490 1.147219 0.662876
4.94661 8.23592 4.06345 0.188591 0.341086 0.119537
5.04353 8.66459 6.79196 -0.004838 0.150496 -0.088189
9.80905 8.58532 5.27264 0.066630 -0.033360 0.048861
3.53695 8.85155 1.96052 -0.430342 -0.084733 0.053833
5.79322 0.20752 2.79710 0.065892 0.787247 0.227057
0.79969 5.78864 6.75704 -0.007436 0.162031 -0.184969
9.97016 3.50365 6.16616 0.111733 0.167232 -0.271471
8.98749 5.49638 4.71102 -1.186822 0.292065 -1.003599
9.81162 0.73425 0.36869 -0.088569 -0.094492 -0.155329
6.81601 10.05158 9.55381 0.080714 -0.057854 -0.004098
9.31434 0.15600 3.23740 -0.108449 -0.253647 0.155159
1.21895 3.94294 0.09269 -0.551011 1.144697 0.508491
9.30573 10.01992 7.88014 0.046994 -0.047922 -0.130071
4.07151 5.51775 3.63175 -2.256619 0.578251 0.317506
7.18658 9.40870 5.28678 0.261908 0.073360 0.020337
9.35550 5.65844 1.77607 -0.447979 -0.229893 0.131872
8.63043 8.20963 0.47009 0.727184 -0.484707 0.200752
3.20844 10.09520 5.74814 -0.272667 0.917004 0.064700
1.30259 4.64445 4.21194 1.882333 -0.594857 1.802223
1.20798 8.33140 7.37791 0.111454 0.050255 -0.089414
7.76857 2.02199 1.63593 -0.623830 0.278451 0.394005
0.75245 0.85628 5.93362 0.318546 0.462659 -0.427668
2.83505 2.77458 5.47180 -0.566699 -0.323862 -1.198707
3.71786 4.96692 4.93302 0.218988 -1.574679 -1.837026
2.59035 4.05250 4.87077 -1.338381 0.411087 -0.302581
9.05632 9.14550 0.39240 0.017452 0.037555 -0.026254
3.18859 9.22235 5.23841 -0.082798 -0.336184 -0.282871
1.99526 7.96922 6.82919 -0.017109 0.023118 0.106602
7.73839 2.70070 0.85544 -0.112414 -0.092610 0.200205
0.10499 1.64262 6.00168 -0.084358 0.035850 0.104507
7.00001 9.70786 8.52468 -0.006229 0.002862 0.063388
9.35368 0.89361 4.06730 0.048159 0.037436 0.041705
0.87312 4.54443 9.40651 0.313272 0.034158 0.046079
8.44326 0.41344 7.49594 -0.016094 0.003648 0.007091
4.49333 6.51520 3.80390 0.089796 -0.289381 -0.378568
7.56611 9.57946 6.29815 0.014885 0.010717 -0.037584
0.05065 5.06601 2.11967 0.105495 0.064279 -0.082944
7.68091 0.50039 9.83607 -0.026737 0.006670 -0.027050
0.19893 9.96032 3.23778 0.039836 -0.016542 -0.022571
0.28231 3.74670 0.70148 1.246215 0.542954 -0.098395
8.95777 9.15993 8.45538 -0.016515 -0.025429 0.008762
3.07767 5.70165 3.06778 1.381951 -0.441255 -0.217581
6.70885 0.17075 4.94799 -0.029558 -0.004601 -0.000961
8.76805 5.02390 1.08663 0.076534 0.018149 -0.068145
3.63806 5.64421 5.61090 -0.180069 2.084464 2.197788
0.89456 3.92954 3.59751 -0.162050 -0.239526 -0.271811
3.84402 2.67314 5.52723 0.427549 0.123679 0.377526
-----------------------------------------------------------------------------------
total drift: -0.042346 -0.023257 0.015088
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -623.9900835455 eV
energy without entropy= -623.9375856828 energy(sigma->0) = -623.97258426
d Force = 0.3741863E+01[ 0.307E+01, 0.442E+01] d Energy = 0.3771178E+01-0.293E-01
d Force = 0.4965103E+02[ 0.477E+02, 0.516E+02] d Ewald = 0.5048837E+02-0.837E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.1226483E+01 (-0.8405007E+01)
number of electron 379.0000130 magnetization
augmentation part 18.5685648 magnetization
free energy = -0.625216567403E+03 energy without entropy= -0.625165099210E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 4380
total energy-change (2. order) :-0.1867493E+00 (-0.3001432E+00)
number of electron 379.0000130 magnetization
augmentation part 18.5945862 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6866
0.6866
free energy = -0.625403316745E+03 energy without entropy= -0.625352157216E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 4434
total energy-change (2. order) : 0.3114829E-01 (-0.1222859E-01)
number of electron 379.0000130 magnetization
augmentation part 18.5809248 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1145
1.1145 1.1145
free energy = -0.625372168459E+03 energy without entropy= -0.625321225397E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 4281
total energy-change (2. order) : 0.1696040E-01 (-0.1364816E-01)
number of electron 379.0000129 magnetization
augmentation part 18.5702332 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1639
1.8341 0.8288 0.8288
free energy = -0.625355208056E+03 energy without entropy= -0.625304337427E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 5109
total energy-change (2. order) : 0.3723642E-02 (-0.1813362E-02)
number of electron 379.0000129 magnetization
augmentation part 18.5738635 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2070
2.2154 0.9020 0.9020 0.8087
free energy = -0.625351484413E+03 energy without entropy= -0.625300509499E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 4299
total energy-change (2. order) : 0.2418521E-03 (-0.1026053E-02)
number of electron 379.0000130 magnetization
augmentation part 18.5739043 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2482
2.4727 1.0162 1.0162 0.8680 0.8680
free energy = -0.625351242561E+03 energy without entropy= -0.625300154611E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 7) ---------------------------------------
eigenvalue-minimisations : 4461
total energy-change (2. order) : 0.7118693E-04 (-0.8513867E-04)
number of electron 379.0000130 magnetization
augmentation part 18.5748838 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2551
2.3833 1.3511 1.1360 0.8486 0.9058 0.9058
free energy = -0.625351171374E+03 energy without entropy= -0.625299991885E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 8) ---------------------------------------
eigenvalue-minimisations : 4434
total energy-change (2. order) : 0.4091017E-04 (-0.2876441E-04)
number of electron 379.0000130 magnetization
augmentation part 18.5750401 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3487
2.8095 1.8653 1.1647 0.9067 0.9067 0.8939 0.8939
free energy = -0.625351130464E+03 energy without entropy= -0.625299868985E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 9) ---------------------------------------
eigenvalue-minimisations : 4470
total energy-change (2. order) : 0.1152746E-04 (-0.9083180E-05)
number of electron 379.0000130 magnetization
augmentation part 18.5746866 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3647
2.8496 2.1506 1.0964 1.0964 0.9189 0.9189 0.9433 0.9433
free energy = -0.625351118937E+03 energy without entropy= -0.625299793714E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 10) ---------------------------------------
eigenvalue-minimisations : 4380
total energy-change (2. order) :-0.2217283E-05 (-0.5567213E-05)
number of electron 379.0000130 magnetization
augmentation part 18.5746866 magnetization
free energy = -0.625351121154E+03 energy without entropy= -0.625299767935E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
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6 -86.5041 7 -86.2336 8 -87.4146 9 -86.5004 10 -86.6842
11 -87.1414 12 -85.9366 13 -86.4252 14 -85.8621 15 -87.3077
16 -86.4524 17 -86.1158 18 -86.9304 19 -85.9596 20 -86.8916
21 -85.7293 22 -87.1571 23 -86.5538 24 -86.9110 25 -86.2426
26 -73.0029 27 -72.9514 28 -71.7875 29 -72.7622 30 -72.3746
31 -72.1885 32 -73.2602 33 -72.7483 34 -73.3262 35 -72.9180
36 -72.4944 37 -72.6213 38 -72.5567 39 -73.1815 40 -72.3980
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46 -72.4435 47 -73.2911 48 -73.2809 49 -73.2302 50 -72.1440
51 -72.6360 52 -73.1485 53 -72.6403 54 -72.4997 55 -72.7842
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61 -51.1588 62 -49.9618 63 -50.1583 64 -64.7844 65 -65.1180
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81 -34.3984 82 -34.4528 83 -34.4369 84 -34.2223 85 -34.3936
86 -34.3775 87 -33.8069 88 -34.2130 89 -33.8792 90 -34.3040
91 -34.1536 92 -36.0368 93 -35.5618 94 -35.7567
E-fermi : 4.0710 XC(G=0): -9.0794 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 -4241.69952 -3944.02164 -3780.10896 487.59353 -286.29459 376.05112
Hartree 2574.26381 2636.50293 2836.29654 93.42143 -212.67527 166.75018
E(xc) -1640.04511 -1639.23652 -1639.77723 0.58098 -0.33747 0.60829
Local -3591.92648 -3897.57947 -4290.33083 -542.29370 503.04284 -514.65432
n-local -99.21435 -96.57449 -100.76334 13.99273 0.70325 2.95567
augment 90.01028 87.38072 86.28912 -3.45890 -0.86330 -0.96809
Kinetic 6436.74411 6378.53474 6406.06013 -61.06940 -1.38765 -33.50279
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.5104039 2.3839321 -4.9569093 -11.2333441 2.1878137 -2.7599303
in kB 8.4180770 3.6418607 -7.5725200 -17.1608392 3.3422566 -4.2162618
external PRESSURE = 1.4958059 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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-----------------------------------------------------------------------------------------------
0.706E+02 -.104E+03 -.170E+02 -.163E-12 0.161E-12 -.319E-12 -.707E+02 0.104E+03 0.170E+02 -.338E-02 0.955E-03 0.438E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.15538 6.55359 8.52723 -0.661825 -0.532655 0.644156
8.00201 5.41846 8.32739 -0.097380 0.013159 -0.024774
3.65755 4.69151 0.16510 -3.502264 -0.261195 -1.806543
2.12544 8.24233 2.71085 0.109607 0.001494 -0.002802
6.94915 8.42670 0.25225 -0.312490 -0.149887 -0.260924
6.27362 5.45575 6.78473 0.335740 0.308191 0.651984
2.20500 1.18184 5.12371 -0.436118 -0.318582 0.014681
5.39892 4.49766 2.97933 -0.061823 -0.364425 -4.097123
5.48098 1.11304 9.41116 -0.104632 0.337709 0.547724
0.16109 4.96962 5.47050 0.433567 -0.398460 0.133772
4.42263 0.06302 6.90405 0.111950 -0.201244 0.366687
2.18583 2.51888 9.86386 0.802478 0.096348 -0.322071
10.10053 1.12824 8.94058 0.201507 0.217758 -0.002411
8.59105 8.92877 4.22014 0.137995 0.451776 0.198864
6.11077 1.67550 2.13460 -0.198836 -0.255303 -1.265933
9.95913 7.10224 0.74791 -0.001713 0.186494 -0.131212
8.81996 3.44757 7.33898 0.004775 0.186839 0.299432
6.11814 2.59022 6.96076 0.351645 -0.676636 0.858061
1.53809 2.07402 2.45550 -0.308560 -0.190197 -0.472012
5.87757 8.17405 5.41736 0.015183 0.317536 0.292611
0.25946 9.49868 6.52373 -0.226594 -0.293897 0.153542
5.04635 8.91476 2.56682 0.107184 0.193625 -0.201212
0.26229 6.94512 7.85129 -0.158730 -0.227582 -0.353099
8.28119 5.97449 3.26742 0.577338 0.576756 0.292395
9.35082 1.34362 1.85305 -0.175373 -0.262129 -0.215955
6.23611 7.45731 9.27830 -0.198725 0.173062 0.109370
3.86820 6.08261 9.45010 -0.167723 0.650903 -1.222305
4.98641 4.66793 0.90747 3.467322 -0.471972 5.924668
2.02538 0.83921 3.47232 0.483366 0.580798 0.991362
2.41748 1.69043 1.11594 0.038508 -0.089922 -0.122791
3.61025 3.31280 9.44107 -0.922414 -1.250589 -1.068868
5.52378 4.02587 6.47991 0.049097 -0.340736 0.015274
6.03076 8.09217 1.57272 0.010540 0.079821 0.138604
6.24390 6.59270 5.59876 -0.093888 0.032242 -0.174100
4.25482 0.42979 8.50931 -0.060588 -0.121795 -0.255698
5.18057 1.66572 0.76246 0.264409 -0.057964 0.411564
8.15708 7.61193 3.40078 -0.290056 -1.066699 -0.286003
6.03179 2.42958 8.58919 0.113257 -0.003985 -0.372826
5.34454 1.31064 6.30995 0.014094 0.180310 -0.062518
0.50557 6.67403 9.45121 -0.128626 -0.015749 0.299904
1.55724 1.44377 8.77944 0.032724 -0.067307 0.207325
5.59426 2.86443 3.15648 -0.434377 0.729615 0.128178
8.77464 6.85959 7.70035 0.399095 0.045546 -0.063222
1.04005 7.92776 1.50193 -0.148910 0.006716 -0.074377
7.68593 2.50299 6.55880 -0.071669 -0.214790 -0.221753
9.34562 2.55181 8.62002 -0.118490 -0.097210 -0.025462
6.79049 5.27470 3.04579 1.339822 0.247271 0.491206
4.94468 8.23034 4.06191 0.196753 0.420655 0.129177
5.04302 8.66519 6.79206 0.010826 0.095887 -0.071532
9.81010 8.58552 5.27334 0.012210 -0.032350 0.007273
3.53414 8.85128 1.96085 -0.227549 -0.052443 0.032795
5.79227 0.20499 2.79742 0.081520 0.704143 0.165112
0.79867 5.79059 6.76045 0.023404 0.066474 -0.245584
9.97242 3.50395 6.16347 0.012672 0.122730 -0.122269
8.98700 5.49643 4.70934 -0.887938 0.221965 -0.724703
9.81184 0.73407 0.36785 -0.080323 -0.061768 -0.073780
6.81649 10.05140 9.55338 0.044778 -0.038562 0.012249
9.31341 0.15421 3.23782 -0.055610 -0.136766 0.101790
1.20948 3.95017 0.10006 -0.024360 0.560229 0.169107
9.30607 10.01982 7.87971 0.024054 -0.035506 -0.084582
4.06153 5.52783 3.63141 -1.599540 0.188185 0.375953
7.18703 9.40850 5.28702 0.179264 0.060279 0.003413
9.35529 5.65772 1.77573 -0.351101 -0.155145 0.124210
8.63247 8.20852 0.47045 0.482605 -0.335049 0.144108
3.20738 10.09818 5.74910 -0.172450 0.584950 0.009585
1.30422 4.65534 4.20532 1.405946 -0.865941 1.543518
1.20902 8.33075 7.37875 0.052297 0.057973 -0.094102
7.76938 2.02299 1.63459 -0.512419 0.184128 0.349894
0.75686 0.86021 5.93442 0.094087 0.207454 -0.343967
2.83399 2.76884 5.49666 -0.407004 0.190101 -1.749261
3.73662 4.95248 4.92671 -0.409905 -0.451055 -0.829947
2.56849 4.06972 4.85270 -0.347952 -0.462139 0.403609
9.05646 9.14580 0.39254 0.008586 0.018989 -0.024279
3.18872 9.22253 5.23805 -0.066348 -0.250833 -0.196034
1.99528 7.96908 6.82862 -0.014246 0.021889 0.096894
7.73849 2.70038 0.85496 -0.087959 -0.060555 0.160743
0.10443 1.64265 6.00139 -0.045197 0.028139 0.088729
7.00006 9.70768 8.52467 -0.006211 0.007828 0.048406
9.35339 0.89372 4.06701 0.044943 0.024111 0.041071
0.87001 4.54173 9.40411 0.326605 0.100203 0.097470
8.44328 0.41338 7.49603 -0.012878 0.005435 0.002578
4.49281 6.51799 3.80882 0.088859 -0.284041 -0.426899
7.56604 9.57943 6.29813 0.013040 0.008853 -0.027713
0.04964 5.06467 2.12140 0.107025 0.092259 -0.117075
7.68083 0.50058 9.83612 -0.018096 -0.001421 -0.023042
0.19913 9.96090 3.23785 0.022953 -0.028865 -0.019679
0.27976 3.74216 0.69661 1.023324 0.549092 0.065112
8.95771 9.15987 8.45532 -0.010628 -0.017804 0.007426
3.08651 5.69821 3.07549 0.877064 -0.236694 -0.361775
6.70901 0.17051 4.94790 -0.026390 0.004132 0.004032
8.76816 5.02401 1.08640 0.056604 0.010841 -0.047706
3.63574 5.65566 5.61987 -0.077747 0.921142 1.051013
0.89167 3.92171 3.59213 -0.012693 0.106889 0.021722
3.86031 2.66857 5.52665 -0.254276 0.258923 0.261571
-----------------------------------------------------------------------------------
total drift: -0.015351 -0.031283 0.011508
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -625.3511211539 eV
energy without entropy= -625.2997679355 energy(sigma->0) = -625.33400341
d Force = 0.1349642E+01[ 0.111E+01, 0.159E+01] d Energy = 0.1361038E+01-0.114E-01
d Force = 0.2286209E+02[ 0.210E+02, 0.247E+02] d Ewald = 0.2305180E+02-0.190E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.3138359E+00 (-0.3018431E+02)
number of electron 379.0000028 magnetization
augmentation part 18.5486672 magnetization
free energy = -0.625037282991E+03 energy without entropy= -0.624988514330E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 4407
total energy-change (2. order) :-0.1249547E+01 (-0.1611740E+01)
number of electron 379.0000025 magnetization
augmentation part 18.5735074 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7403
0.7403
free energy = -0.626286829914E+03 energy without entropy= -0.626239489856E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 4479
total energy-change (2. order) : 0.1549074E+00 (-0.4686379E-01)
number of electron 379.0000026 magnetization
augmentation part 18.5462565 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1154
1.1154 1.1154
free energy = -0.626131922487E+03 energy without entropy= -0.626085254648E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
eigenvalue-minimisations : 4263
total energy-change (2. order) : 0.7723308E-01 (-0.5512114E-01)
number of electron 379.0000027 magnetization
augmentation part 18.5215340 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0936
1.2648 1.2648 0.7514
free energy = -0.626054689409E+03 energy without entropy= -0.626008213636E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 5) ---------------------------------------
eigenvalue-minimisations : 5307
total energy-change (2. order) : 0.1521601E-01 (-0.6260896E-02)
number of electron 379.0000027 magnetization
augmentation part 18.5263387 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2400
2.0140 1.0508 1.0508 0.8446
free energy = -0.626039473403E+03 energy without entropy= -0.625992575236E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 6) ---------------------------------------
eigenvalue-minimisations : 5082
total energy-change (2. order) : 0.2387468E-02 (-0.4858490E-02)
number of electron 379.0000027 magnetization
augmentation part 18.5261393 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2418
2.3974 0.9244 0.9244 0.9814 0.9814
free energy = -0.626037085935E+03 energy without entropy= -0.625989316338E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 7) ---------------------------------------
eigenvalue-minimisations : 4803
total energy-change (2. order) : 0.6713564E-03 (-0.1052813E-02)
number of electron 379.0000027 magnetization
augmentation part 18.5261414 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2219
2.3305 0.9845 0.9845 1.3548 1.0117 0.6651
free energy = -0.626036414579E+03 energy without entropy= -0.625988215723E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 8) ---------------------------------------
eigenvalue-minimisations : 4344
total energy-change (2. order) : 0.1319528E-03 (-0.3579837E-03)
number of electron 379.0000027 magnetization
augmentation part 18.5266349 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2950
2.5379 1.8685 0.9385 0.9385 1.1000 0.8407 0.8407
free energy = -0.626036282626E+03 energy without entropy= -0.625987570401E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 9) ---------------------------------------
eigenvalue-minimisations : 4551
total energy-change (2. order) : 0.1141538E-03 (-0.3613421E-04)
number of electron 379.0000027 magnetization
augmentation part 18.5257290 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3602
2.9593 2.0989 1.2801 0.9585 0.9585 0.9324 0.9324 0.7616
free energy = -0.626036168472E+03 energy without entropy= -0.625986864837E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 10) ---------------------------------------
eigenvalue-minimisations : 4929
total energy-change (2. order) : 0.1955649E-04 (-0.2110622E-04)
number of electron 379.0000027 magnetization
augmentation part 18.5257274 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3855
3.1681 2.2059 1.4739 0.9547 0.9547 1.0000 1.0000 0.9494 0.7625
free energy = -0.626036148915E+03 energy without entropy= -0.625986448928E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 11) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) :-0.8556453E-06 (-0.7902736E-05)
number of electron 379.0000027 magnetization
augmentation part 18.5257274 magnetization
free energy = -0.626036149771E+03 energy without entropy= -0.625986257878E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -87.1094 2 -84.9016 3 -87.4344 4 -85.9647 5 -86.5053
6 -86.5021 7 -86.0180 8 -87.0622 9 -86.6164 10 -86.7210
11 -87.1187 12 -86.1789 13 -86.5033 14 -85.8209 15 -87.1346
16 -86.3217 17 -86.2221 18 -86.8877 19 -86.1018 20 -86.8607
21 -85.6923 22 -87.1635 23 -86.5232 24 -86.4204 25 -86.2976
26 -73.1928 27 -73.2846 28 -73.6349 29 -72.8282 30 -72.5410
31 -72.6903 32 -73.0249 33 -72.7989 34 -73.2055 35 -72.9736
36 -72.7269 37 -72.4439 38 -72.6814 39 -73.1248 40 -72.2682
41 -72.5773 42 -72.7000 43 -72.0889 44 -72.4999 45 -72.6293
46 -72.5483 47 -72.2772 48 -73.2585 49 -73.2607 50 -72.1096
51 -72.6502 52 -73.1106 53 -72.7142 54 -72.5575 55 -72.5973
56 -72.9430 57 -50.1099 58 -50.1423 59 -50.2784 60 -49.9247
61 -50.7956 62 -49.9293 63 -49.9576 64 -64.7917 65 -65.0171
66 -64.9318 67 -64.6250 68 -65.3731 69 -64.3849 70 -64.8532
71 -64.6803 72 -29.5795 73 -35.6505 74 -36.0732 75 -35.6434
76 -36.1190 77 -35.4510 78 -34.5869 79 -34.4836 80 -33.7437
81 -34.4199 82 -34.1827 83 -34.4196 84 -34.0663 85 -34.4631
86 -34.3704 87 -34.0731 88 -34.2372 89 -33.9903 90 -34.2436
91 -34.0089 92 -35.1856 93 -35.4130 94 -35.0245
E-fermi : 3.9450 XC(G=0): -9.0848 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -18.1500 2.00000
3 -18.1203 2.00000
4 -17.7678 2.00000
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63 -5.2109 2.00000
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68 -4.6621 2.00000
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148 -0.3555 2.00000
149 -0.3393 2.00000
150 -0.3135 2.00000
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152 -0.2261 2.00000
153 -0.1205 2.00000
154 -0.0759 2.00000
155 -0.0417 2.00000
156 -0.0256 2.00000
157 0.0110 2.00000
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159 0.1529 2.00000
160 0.1643 2.00000
161 0.1720 2.00000
162 0.2508 2.00000
163 0.3034 2.00000
164 0.3363 2.00000
165 0.3699 2.00000
166 0.4363 2.00000
167 0.4606 2.00000
168 0.5637 2.00000
169 0.6159 2.00000
170 0.6735 2.00000
171 0.7272 2.00000
172 0.7552 2.00000
173 0.7767 2.00000
174 0.9293 2.00000
175 1.0375 2.00000
176 1.0707 2.00000
177 1.1872 2.00000
178 1.2328 2.00000
179 1.2746 2.00000
180 1.3694 2.00000
181 1.4949 2.00000
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183 1.8037 2.00000
184 2.0794 2.00000
185 2.1208 2.00000
186 2.4559 2.00000
187 2.4627 2.00000
188 2.9942 2.00000
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190 3.9565 0.90325
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195 6.4254 -0.00000
196 6.7374 -0.00000
197 6.9842 -0.00000
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199 7.2138 -0.00000
200 7.3850 -0.00000
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203 7.9810 -0.00000
204 8.0682 -0.00000
205 8.1457 -0.00000
206 8.2466 -0.00000
207 8.2838 -0.00000
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212 8.6997 -0.00000
213 8.8014 -0.00000
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215 8.8529 -0.00000
216 8.9366 -0.00000
217 8.9948 -0.00000
218 9.0942 -0.00000
219 9.1456 -0.00000
220 9.1882 -0.00000
221 9.3092 0.00000
222 9.3292 0.00000
223 9.3514 0.00000
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235 10.1115 0.00000
236 10.1985 0.00000
237 10.2409 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.3677 2.00000
2 -18.1521 2.00000
3 -18.1173 2.00000
4 -17.7666 2.00000
5 -17.7459 2.00000
6 -17.6063 2.00000
7 -17.5601 2.00000
8 -17.4901 2.00000
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10 -17.2505 2.00000
11 -17.1062 2.00000
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26 -16.2936 2.00000
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29 -16.0932 2.00000
30 -15.9032 2.00000
31 -15.7432 2.00000
32 -14.1960 2.00000
33 -13.5439 2.00000
34 -13.2135 2.00000
35 -12.9950 2.00000
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37 -12.8212 2.00000
38 -12.5338 2.00000
39 -12.2345 2.00000
40 -10.0473 2.00000
41 -9.9928 2.00000
42 -9.5080 2.00000
43 -9.3118 2.00000
44 -9.2268 2.00000
45 -8.4733 2.00000
46 -8.3831 2.00000
47 -7.7137 2.00000
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49 -7.0387 2.00000
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51 -6.8620 2.00000
52 -6.7196 2.00000
53 -6.5190 2.00000
54 -6.4557 2.00000
55 -6.2584 2.00000
56 -6.1203 2.00000
57 -6.0973 2.00000
58 -5.8916 2.00000
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60 -5.5189 2.00000
61 -5.3403 2.00000
62 -5.2698 2.00000
63 -5.1457 2.00000
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70 -4.5033 2.00000
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72 -4.3100 2.00000
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74 -4.2150 2.00000
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77 -3.9399 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
18.835 26.281 0.011 0.014 -0.005 0.021 0.027 -0.010
26.281 36.675 0.016 0.020 -0.007 0.029 0.038 -0.014
0.011 0.016 4.233 -0.002 -0.001 7.891 -0.003 -0.001
0.014 0.020 -0.002 4.226 0.001 -0.003 7.879 0.002
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0.021 0.029 7.891 -0.003 -0.001 14.721 -0.006 -0.002
0.027 0.038 -0.003 7.879 0.002 -0.006 14.699 0.003
-0.010 -0.014 -0.001 0.002 7.889 -0.002 0.003 14.718
total augmentation occupancy for first ion, spin component: 1
8.830 -4.464 0.931 2.695 0.781 -0.366 -0.976 -0.280
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2.695 -1.997 1.062 4.071 -0.311 -0.334 -1.103 0.096
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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 -4298.38679 -4057.99090 -3636.98183 457.86896 -284.46634 439.90138
Hartree 2559.58960 2595.95568 2866.76391 83.93644 -205.35481 181.78394
E(xc) -1638.75394 -1638.13101 -1638.86569 0.54895 -0.35273 0.69852
Local -3523.23264 -3753.00706 -4453.82980 -505.57824 490.83961 -586.72875
n-local -104.46550 -98.88585 -92.60811 13.94299 1.11641 4.60916
augment 90.49394 87.64438 85.50156 -3.34619 -0.75176 -1.44359
Kinetic 6436.24830 6378.74521 6389.39392 -59.42289 -0.11407 -44.30147
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.1293783 -8.2918988 -3.2483827 -12.0499728 0.9163053 -5.4808139
in kB -1.7253170 -12.6672823 -4.9624558 -18.4083781 1.3998118 -8.3728731
external PRESSURE = -6.4516851 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
-----------------------------------------------------------------------------------------------
0.603E+02 0.328E+02 0.569E+02 -.572E+02 -.360E+02 -.611E+02 -.405E+01 0.292E+01 0.505E+01 0.186E-02 -.508E-03 -.615E-03
0.310E+02 0.620E+02 -.930E+02 -.344E+02 -.664E+02 0.971E+02 0.327E+01 0.453E+01 -.411E+01 -.138E-02 0.261E-03 0.134E-02
0.107E+03 -.683E+02 -.389E+02 -.105E+03 0.656E+02 0.379E+02 -.578E+01 0.303E+01 -.118E+01 -.183E-02 0.284E-02 -.591E-02
0.280E+02 0.566E+02 -.770E+02 -.293E+02 -.592E+02 0.861E+02 0.988E+00 0.243E+01 -.916E+01 0.142E-02 -.127E-02 -.335E-02
-.184E+02 -.138E+01 0.569E+01 0.193E+02 0.581E+01 -.734E+01 -.766E+00 -.440E+01 0.165E+01 -.461E-03 -.222E-02 -.450E-02
-.110E+02 -.657E+01 -.784E+02 0.166E+02 0.672E+01 0.840E+02 -.552E+01 -.493E+00 -.586E+01 0.121E-02 -.129E-03 0.513E-02
-.163E+01 -.294E+02 0.144E+02 -.396E+00 0.278E+02 -.909E+01 0.201E+01 0.237E+01 -.444E+01 0.102E-02 -.289E-04 0.474E-02
0.306E+02 0.108E+01 -.694E+01 -.354E+02 0.429E+01 0.932E+01 0.782E+01 -.561E+01 -.131E+01 0.267E-02 0.544E-03 0.190E-02
0.522E+00 0.472E+02 -.224E+02 0.635E+01 -.499E+02 0.230E+02 -.689E+01 0.275E+01 -.515E+00 0.133E-02 -.799E-03 -.330E-02
-.435E+02 -.235E+02 0.416E+02 0.440E+02 0.200E+02 -.437E+02 -.266E+00 0.341E+01 0.157E+01 -.294E-02 0.101E-02 0.572E-02
0.573E+02 0.352E+02 -.198E+02 -.595E+02 -.349E+02 0.159E+02 0.206E+01 -.365E+00 0.388E+01 0.166E-02 -.951E-03 0.407E-02
0.270E+02 -.462E+02 0.976E+01 -.335E+02 0.521E+02 -.577E+01 0.630E+01 -.504E+01 -.387E+01 -.607E-03 0.204E-02 -.463E-02
-.878E+01 0.482E+02 0.957E+01 0.642E+01 -.491E+02 -.124E+02 0.250E+01 0.976E+00 0.278E+01 -.153E-02 0.512E-03 -.168E-02
-.923E+01 -.649E+02 0.309E+02 0.756E+01 0.674E+02 -.284E+02 0.177E+01 -.245E+01 -.244E+01 -.178E-02 -.232E-02 0.168E-02
-.580E+02 -.326E+02 -.325E+02 0.570E+02 0.332E+02 0.301E+02 0.589E+00 0.382E-01 0.260E+01 -.518E-03 0.717E-03 -.235E-02
-.936E+01 0.579E+02 -.303E+02 0.623E+01 -.592E+02 0.323E+02 0.354E+01 0.106E+01 -.198E+01 -.167E-02 -.153E-02 -.563E-02
0.169E+02 -.939E+02 -.467E+02 -.176E+02 0.971E+02 0.467E+02 0.623E+00 -.326E+01 -.107E-01 -.272E-02 0.328E-02 0.400E-02
0.537E+01 -.357E+02 0.273E+02 -.251E+01 0.347E+02 -.249E+02 -.258E+01 0.927E+00 -.219E+01 0.598E-03 0.248E-02 0.352E-02
0.743E+02 -.113E+03 -.275E+02 -.755E+02 0.115E+03 0.277E+02 0.101E+01 -.242E+01 -.580E+00 -.363E-03 0.754E-03 -.219E-02
-.125E+02 -.520E+01 -.243E+02 0.172E+02 0.967E+01 0.234E+02 -.446E+01 -.423E+01 0.123E+01 0.111E-03 -.206E-02 0.474E-02
-.306E+02 -.386E+01 -.157E+02 0.276E+02 0.543E+01 0.195E+02 0.297E+01 -.159E+01 -.384E+01 -.400E-03 -.145E-02 0.508E-02
0.504E+02 0.297E+01 0.246E+02 -.503E+02 -.409E+01 -.261E+02 -.180E+00 0.132E+01 0.128E+01 0.681E-03 -.192E-02 -.286E-02
-.698E+02 -.108E+02 -.212E+02 0.678E+02 0.122E+02 0.207E+02 0.220E+01 -.147E+01 0.775E+00 -.212E-02 -.118E-02 0.314E-02
-.542E+02 0.689E+02 0.655E+02 0.573E+02 -.677E+02 -.698E+02 -.338E+01 -.130E+01 0.425E+01 -.190E-02 0.329E-03 -.746E-03
-.305E+02 -.775E+02 -.750E+02 0.298E+02 0.747E+02 0.780E+02 0.306E+00 0.238E+01 -.328E+01 -.149E-02 -.185E-03 -.440E-02
0.240E+02 0.592E+02 0.181E+02 -.142E+02 -.581E+02 -.230E+02 -.102E+02 -.111E+01 0.485E+01 0.545E-03 -.285E-02 -.347E-02
0.118E+03 -.870E+02 0.222E+02 -.139E+03 0.102E+03 -.220E+02 0.213E+02 -.163E+02 -.257E+00 0.258E-02 0.194E-02 -.471E-02
-.512E+02 -.536E+02 0.361E+02 0.748E+02 0.565E+02 -.459E+02 -.227E+02 -.331E+01 0.112E+02 0.105E-02 0.323E-02 -.811E-02
0.742E+00 0.456E+02 0.525E+02 0.482E+01 -.691E+02 -.635E+02 -.519E+01 0.241E+02 0.113E+02 0.118E-02 -.554E-03 0.927E-03
-.182E+02 0.526E+02 -.511E+02 0.379E+02 -.749E+02 0.543E+02 -.195E+02 0.221E+02 -.303E+01 0.434E-03 0.101E-02 -.696E-02
0.408E+01 -.722E+02 0.950E+02 0.169E+02 0.631E+02 -.117E+03 -.206E+02 0.889E+01 0.219E+02 0.119E-02 0.280E-02 -.470E-02
0.757E+02 -.589E+02 0.124E+02 -.102E+03 0.613E+02 -.287E+02 0.264E+02 -.269E+01 0.169E+02 0.388E-02 0.229E-02 0.845E-02
0.241E+02 0.107E+03 0.385E+02 -.216E+02 -.130E+03 -.338E+02 -.258E+01 0.229E+02 -.464E+01 -.195E-03 -.275E-02 -.688E-02
-.412E+01 0.590E+02 -.171E+02 0.117E+02 -.689E+02 -.215E+01 -.773E+01 0.100E+02 0.193E+02 0.702E-03 -.145E-02 0.911E-02
0.149E+03 0.106E+03 -.801E+02 -.173E+03 -.112E+03 0.941E+02 0.244E+02 0.598E+01 -.140E+02 0.141E-02 -.298E-02 0.307E-03
0.644E+02 -.268E+02 -.329E+02 -.875E+02 0.378E+02 0.376E+02 0.232E+02 -.108E+02 -.434E+01 0.200E-02 -.242E-03 -.634E-02
-.368E+02 -.983E+01 0.676E+02 0.261E+02 0.145E+02 -.821E+02 0.107E+02 -.488E+01 0.146E+02 -.234E-02 -.224E-02 -.141E-02
-.574E+02 -.131E+03 -.846E+02 0.653E+02 0.152E+03 0.101E+03 -.784E+01 -.209E+02 -.167E+02 0.264E-02 0.284E-02 -.108E-02
-.976E+01 -.105E+02 0.118E+03 0.107E+02 0.730E+01 -.143E+03 -.872E+00 0.324E+01 0.245E+02 0.156E-02 0.979E-03 0.701E-02
-.124E+03 0.577E+02 -.538E+02 0.142E+03 -.684E+02 0.595E+02 -.185E+02 0.108E+02 -.567E+01 -.163E-02 -.146E-02 -.390E-02
-.740E+02 0.544E+02 0.639E+02 0.905E+02 -.686E+02 -.876E+02 -.165E+02 0.141E+02 0.238E+02 0.305E-03 0.205E-03 -.159E-02
-.483E+01 -.526E+01 -.919E+02 0.114E+01 0.158E+01 0.118E+03 0.305E+01 0.519E+01 -.281E+02 -.499E-03 0.582E-02 -.149E-02
0.778E+02 -.163E+02 -.641E+01 -.975E+02 0.345E+02 -.465E+01 0.197E+02 -.182E+02 0.110E+02 -.442E-02 -.347E-02 0.517E-02
-.754E+02 0.108E+02 0.194E+01 0.799E+02 -.264E+01 -.879E+01 -.450E+01 -.801E+01 0.694E+01 0.845E-03 -.237E-02 -.790E-02
-.530E+02 0.363E+02 0.132E+03 0.651E+02 -.526E+02 -.153E+03 -.120E+02 0.162E+02 0.213E+02 -.234E-02 0.364E-02 0.811E-02
0.209E+02 -.105E+03 -.948E+02 -.254E+02 0.116E+03 0.112E+03 0.443E+01 -.110E+02 -.170E+02 -.301E-02 0.448E-02 -.291E-03
-.269E+02 0.657E+02 0.530E+02 0.227E+02 -.658E+02 -.516E+02 0.320E+01 -.749E+00 -.168E+01 -.349E-02 0.164E-03 -.238E-02
0.126E+03 0.477E+02 -.103E+02 -.144E+03 -.586E+02 0.126E+02 0.187E+02 0.115E+02 -.209E+01 0.216E-02 -.960E-03 0.198E-02
0.729E+02 0.109E+03 -.105E+03 -.755E+02 -.126E+03 0.125E+03 0.267E+01 0.161E+02 -.194E+02 0.127E-02 -.361E-02 0.752E-02
-.878E+02 0.692E+02 0.438E+02 0.994E+02 -.916E+02 -.459E+02 -.117E+02 0.223E+02 0.204E+01 -.221E-02 -.241E-02 0.681E-02
0.107E+03 0.262E+02 0.121E+03 -.116E+03 -.188E+02 -.145E+03 0.901E+01 -.745E+01 0.233E+02 0.271E-02 -.345E-02 -.708E-02
-.229E+02 -.478E+02 -.612E+02 0.299E+02 0.472E+02 0.786E+02 -.691E+01 0.115E+01 -.173E+02 0.332E-03 -.185E-02 -.280E-02
-.167E+03 0.992E+01 -.258E+02 0.188E+03 -.151E+02 0.303E+02 -.209E+02 0.503E+01 -.479E+01 -.243E-02 -.378E-05 0.822E-02
-.490E+02 0.589E+02 0.531E+02 0.625E+02 -.819E+02 -.613E+02 -.137E+02 0.230E+02 0.827E+01 -.366E-02 0.296E-02 0.953E-02
0.674E+00 0.438E+02 0.228E+02 -.145E+02 -.422E+02 -.126E+02 0.135E+02 -.158E+01 -.103E+02 -.387E-02 0.129E-02 0.633E-02
-.371E+02 0.430E+02 -.643E+02 0.407E+02 -.592E+02 0.676E+02 -.364E+01 0.162E+02 -.325E+01 -.207E-02 -.109E-02 -.714E-02
-.325E+01 0.164E+02 -.466E+01 0.215E+00 -.170E+02 0.735E+01 0.302E+01 0.571E+00 -.265E+01 -.927E-03 -.158E-02 -.253E-02
0.126E+02 -.299E+02 0.232E+02 -.175E+02 0.270E+02 -.268E+02 0.489E+01 0.290E+01 0.363E+01 -.105E-02 -.133E-02 -.610E-03
0.121E+02 -.834E+02 -.530E+02 -.971E+01 0.821E+02 0.523E+02 -.154E+01 0.856E+00 0.204E+00 -.727E-03 0.226E-02 -.467E-02
0.369E+01 0.229E+02 -.339E+01 -.117E+01 -.238E+02 0.224E+01 -.254E+01 0.905E+00 0.115E+01 -.131E-02 -.105E-02 0.214E-02
0.505E+02 -.372E+02 0.845E+02 -.491E+02 0.394E+02 -.880E+02 -.121E+01 -.288E+01 0.360E+01 0.246E-02 -.350E-03 0.384E-03
-.305E+02 -.403E+02 -.755E+01 0.318E+02 0.391E+02 0.544E+01 -.129E+01 0.125E+01 0.209E+01 -.155E-02 -.145E-02 0.400E-02
-.287E+02 0.539E+02 0.227E+02 0.283E+02 -.512E+02 -.219E+02 0.298E+00 -.274E+01 -.764E+00 -.178E-02 0.887E-03 -.526E-02
-.225E+02 0.386E+02 -.106E+02 0.195E+02 -.468E+02 0.121E+02 0.296E+01 0.817E+01 -.149E+01 -.234E-02 -.321E-02 -.611E-02
0.497E+02 0.523E+02 0.583E+01 -.521E+02 -.474E+02 -.220E+01 0.243E+01 -.489E+01 -.372E+01 0.196E-02 -.108E-02 0.599E-02
0.113E+01 -.637E+02 0.118E+03 0.369E+01 0.820E+02 -.128E+03 -.440E+01 -.195E+02 0.113E+02 -.114E-02 0.662E-03 0.245E-02
-.125E+03 -.352E+00 -.662E+02 0.128E+03 0.108E+02 0.829E+02 -.250E+01 -.103E+02 -.169E+02 0.574E-03 -.200E-02 0.531E-02
-.664E+02 -.825E+02 -.457E+02 0.675E+02 0.784E+02 0.538E+02 -.143E+01 0.413E+01 -.787E+01 -.150E-02 0.798E-03 -.636E-02
0.134E+02 -.184E+02 0.133E+02 -.848E+01 0.155E+02 -.102E+02 -.526E+01 0.267E+01 -.328E+01 -.136E-03 -.114E-03 0.625E-02
0.262E+02 -.267E+02 -.499E+02 -.353E+02 0.309E+02 0.614E+02 0.896E+01 -.356E+01 -.142E+02 0.209E-02 0.104E-02 0.576E-02
0.196E+02 -.213E+02 -.638E+02 -.480E+01 0.335E+01 0.724E+02 -.165E+02 0.191E+02 -.821E+01 0.257E-02 0.114E-02 0.606E-02
0.205E+02 0.474E+00 0.112E+02 -.191E+02 -.639E+00 -.103E+02 0.194E+00 -.144E+01 0.677E+00 0.174E-02 0.453E-03 0.336E-02
-.277E+02 -.384E+02 -.667E+00 0.305E+02 0.445E+02 0.187E+00 -.282E+01 -.618E+01 0.461E+00 -.493E-03 -.743E-03 -.117E-02
0.173E+02 0.637E+02 0.302E+02 -.174E+02 -.700E+02 -.338E+02 0.109E+00 0.612E+01 0.364E+01 0.462E-03 -.244E-03 0.113E-02
-.611E+02 0.280E+02 0.268E+02 0.665E+02 -.303E+02 -.303E+02 -.540E+01 0.235E+01 0.366E+01 0.232E-03 -.268E-03 0.148E-02
-.944E+01 -.583E+02 0.391E+02 0.924E+01 0.628E+02 -.442E+02 0.164E+00 -.453E+01 0.521E+01 -.220E-03 0.682E-03 -.180E-02
0.367E+02 -.359E+02 0.902E+01 -.411E+02 0.414E+02 -.855E+01 0.445E+01 -.548E+01 -.410E+00 -.229E-03 0.209E-03 0.140E-02
-.846E+01 0.166E+02 0.397E+02 0.938E+01 -.182E+02 -.447E+02 -.925E+00 0.169E+01 0.499E+01 -.238E-03 -.475E-03 0.595E-05
0.608E+01 -.428E+02 -.230E+02 -.581E+01 0.461E+02 0.269E+02 -.237E+00 -.338E+01 -.384E+01 -.254E-03 -.250E-03 0.421E-03
0.768E+01 -.219E+02 0.247E+02 -.906E+01 0.251E+02 -.289E+02 0.174E+01 -.295E+01 0.442E+01 -.539E-03 0.657E-03 -.864E-03
0.318E+02 -.128E+02 0.173E+02 -.361E+02 0.156E+02 -.193E+02 0.427E+01 -.281E+01 0.191E+01 -.425E-03 0.133E-03 0.862E-03
0.699E+01 -.230E+02 0.263E+01 -.460E+01 0.279E+02 -.206E+01 -.231E+01 -.521E+01 -.109E+01 0.662E-03 0.124E-03 0.183E-03
-.154E+02 -.882E+01 -.374E+02 0.173E+02 0.968E+01 0.424E+02 -.191E+01 -.859E+00 -.501E+01 -.378E-03 -.333E-03 0.122E-02
-.366E+02 0.278E+02 -.755E+01 0.410E+02 -.306E+02 0.910E+01 -.428E+01 0.292E+01 -.173E+01 -.378E-03 0.460E-03 -.130E-02
-.290E+02 -.221E+02 -.104E+02 0.333E+02 0.251E+02 0.119E+02 -.431E+01 -.306E+01 -.145E+01 -.306E-03 -.111E-03 -.995E-03
-.348E+02 0.162E+02 0.731E+01 0.399E+02 -.179E+02 -.724E+01 -.505E+01 0.164E+01 -.861E-01 -.410E-03 -.344E-03 -.189E-03
0.355E+02 -.355E+01 -.286E+02 -.395E+02 0.300E+01 0.315E+02 0.450E+01 0.110E+01 -.257E+01 -.572E-03 0.706E-03 -.149E-02
0.102E+02 0.310E+02 -.184E+02 -.120E+02 -.354E+02 0.213E+02 0.182E+01 0.439E+01 -.289E+01 -.422E-03 -.774E-03 0.155E-03
0.485E+02 -.140E+02 0.357E+02 -.537E+02 0.149E+02 -.389E+02 0.488E+01 -.720E+00 0.253E+01 0.380E-03 0.155E-03 -.699E-03
0.347E+01 -.450E+02 0.162E+02 -.588E+01 0.498E+02 -.179E+02 0.239E+01 -.474E+01 0.172E+01 -.253E-03 -.306E-03 0.110E-02
0.211E+02 0.339E+02 0.295E+02 -.239E+02 -.369E+02 -.328E+02 0.284E+01 0.302E+01 0.334E+01 -.481E-03 0.454E-03 -.193E-02
0.214E+02 -.501E+02 -.533E+02 -.221E+02 0.538E+02 0.573E+02 0.790E+00 -.446E+01 -.445E+01 0.768E-03 -.184E-03 0.135E-02
0.257E+02 0.348E+02 0.480E+02 -.277E+02 -.382E+02 -.510E+02 0.222E+01 0.405E+01 0.348E+01 -.296E-03 0.535E-03 0.459E-04
-.419E+02 -.771E-01 0.557E+01 0.467E+02 0.668E-01 -.554E+01 -.629E+01 0.475E+00 0.811E-01 0.301E-03 0.320E-03 0.135E-02
-----------------------------------------------------------------------------------------------
0.385E+02 -.106E+03 -.243E+02 -.298E-12 -.359E-12 0.358E-12 -.385E+02 0.106E+03 0.243E+02 -.187E-01 -.641E-02 0.206E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.17204 6.55698 8.51298 -0.923306 -0.324540 0.802572
8.00268 5.41566 8.32654 -0.064631 0.115149 0.030789
3.70722 4.68233 0.20615 -3.053310 0.302391 -2.190240
2.13188 8.24534 2.71181 -0.229127 -0.123538 -0.041644
6.94385 8.42473 0.24994 0.111135 0.025769 -0.007520
6.27402 5.46633 6.79573 0.093079 -0.350466 -0.232499
2.20174 1.16128 5.10223 -0.011521 0.752576 0.881634
5.30690 4.51628 2.73442 3.030472 -0.241740 1.070072
5.48053 1.11489 9.41537 -0.019218 0.048314 0.023939
0.16002 4.96865 5.48467 0.206504 -0.112059 -0.539006
4.42660 0.06267 6.90550 -0.122996 -0.054613 0.072107
2.19555 2.50050 9.85829 -0.173448 0.866649 0.113872
10.09924 1.12809 8.94285 0.133619 0.098094 -0.102457
8.58996 8.93296 4.21972 0.098115 -0.012046 0.096682
6.11897 1.65832 2.11782 -0.417777 0.616308 0.189761
9.94927 7.10985 0.74756 0.404822 -0.243834 -0.046360
8.81992 3.45026 7.34190 0.000861 -0.040519 -0.012208
6.11428 2.58599 6.96258 0.284035 -0.039014 0.225005
1.54177 2.08100 2.45948 -0.259770 -0.367371 -0.340223
5.87245 8.17083 5.41334 0.221469 0.238614 0.282563
0.25737 9.49691 6.52515 0.008884 -0.023966 -0.002653
5.04881 8.91149 2.57076 -0.072950 0.197332 -0.238514
0.25489 6.94286 7.84263 0.243943 0.002187 0.245564
8.29187 5.98234 3.27358 -0.226112 -0.120549 -0.129605
9.35878 1.35008 1.85787 -0.389731 -0.375289 -0.281590
6.24191 7.45822 9.27972 -0.315876 0.028577 -0.012507
3.85055 6.10461 9.44290 0.704857 -0.837704 -0.029745
5.01814 4.65830 1.10025 0.881293 -0.371270 1.360583
2.02068 0.82913 3.47458 0.371261 0.638193 0.281722
2.41406 1.69575 1.11238 0.160085 -0.256454 0.109396
3.59361 3.30738 9.44279 0.384264 -0.169424 -0.415865
5.51060 4.02983 6.46618 0.580224 -0.288532 0.594173
6.03205 8.09264 1.57263 -0.051608 0.013404 0.058746
6.24563 6.59049 5.59473 -0.105922 0.115579 0.104061
4.25385 0.42934 8.50764 0.020162 -0.025515 -0.021395
5.18158 1.66239 0.75820 0.063787 0.106576 0.333157
8.15656 7.60625 3.39892 -0.090006 -0.173239 -0.028564
6.03237 2.43072 8.58597 0.014838 -0.052871 0.002657
5.34301 1.31135 6.30854 0.066859 0.031904 0.037897
0.51130 6.67287 9.45291 -0.287649 0.049194 0.035386
1.55593 1.44585 8.77848 0.073596 -0.118729 0.117115
5.60535 2.84048 3.19379 -0.639971 1.515845 -1.497086
8.77737 6.86161 7.70072 0.040126 -0.063491 -0.040786
1.03946 7.92529 1.49956 -0.026501 0.106022 0.074843
7.68488 2.50356 6.55795 0.018442 -0.104027 -0.044661
9.34685 2.55065 8.61967 -0.098348 0.009168 0.002704
6.81307 5.28937 3.05792 -0.931488 -0.790067 -0.349078
4.94107 8.21992 4.05903 0.221699 0.585675 0.160575
5.04206 8.66630 6.79225 0.043031 -0.009312 -0.034810
9.81206 8.58589 5.27464 -0.080727 -0.028141 -0.056968
3.52889 8.85077 1.96147 0.141515 0.003408 -0.012584
5.79051 0.20027 2.79802 0.105872 0.479905 0.038212
0.79675 5.79425 6.76683 0.085230 -0.123235 -0.355088
9.97665 3.50450 6.15843 -0.171540 0.027028 0.162003
8.98607 5.49654 4.70621 -0.293894 0.079854 -0.151370
9.81224 0.73373 0.36627 -0.050286 -0.004457 0.052914
6.81737 10.05107 9.55257 -0.021356 -0.000331 0.039470
9.31165 0.15086 3.23861 0.050411 0.089311 0.002702
1.19177 3.96367 0.11384 0.803520 -0.393240 -0.500229
9.30670 10.01962 7.87890 -0.018650 -0.006021 0.003734
4.04287 5.54668 3.63078 0.129202 -0.732624 0.199153
7.18788 9.40814 5.28747 0.028623 0.037106 -0.020450
9.35491 5.65637 1.77509 -0.124840 -0.003374 0.083072
8.63628 8.20644 0.47114 0.017703 -0.039611 0.027473
3.20540 10.10376 5.75090 0.019147 -0.025796 -0.077650
1.30728 4.67569 4.19294 0.422373 -1.222366 1.071533
1.21098 8.32954 7.38032 -0.061267 0.071986 -0.099953
7.77090 2.02485 1.63207 -0.259604 -0.006777 0.238999
0.76508 0.86756 5.93591 -0.314161 -0.241306 -0.186748
2.83200 2.75812 5.54313 -0.075329 0.644575 -2.615397
3.77169 4.92550 4.91491 -1.620876 1.108409 0.409879
2.52764 4.10190 4.81892 1.558309 -1.605808 1.593831
9.05671 9.14635 0.39280 -0.007792 -0.016278 -0.019846
3.18898 9.22286 5.23738 -0.034771 -0.101360 -0.040391
1.99533 7.96883 6.82756 -0.007380 0.018497 0.078779
7.73866 2.69978 0.85407 -0.039552 0.001950 0.092868
0.10337 1.64271 6.00086 0.027408 0.009844 0.055622
7.00017 9.70735 8.52466 -0.006540 0.016854 0.018577
9.35286 0.89390 4.06647 0.038504 0.000681 0.038427
0.86418 4.53669 9.39963 0.358549 0.237898 0.213570
8.44332 0.41327 7.49622 -0.006663 0.007391 -0.006498
4.49184 6.52318 3.81801 0.071064 -0.308256 -0.528874
7.56591 9.57938 6.29809 0.009812 0.005740 -0.008692
0.04777 5.06216 2.12465 0.114269 0.140670 -0.178565
7.68070 0.50095 9.83622 -0.001225 -0.015992 -0.013386
0.19951 9.96197 3.23800 -0.007528 -0.054403 -0.013287
0.27499 3.73367 0.68752 0.580565 0.555646 0.394135
8.95760 9.15977 8.45521 0.000623 -0.002704 0.006665
3.10305 5.69179 3.08990 -0.290311 0.180347 -0.698340
6.70930 0.17007 4.94773 -0.021491 0.020007 0.010113
8.76835 5.02422 1.08596 0.014049 -0.003693 -0.001221
3.63141 5.67707 5.63665 0.143830 -0.717077 -0.491484
0.88629 3.90707 3.58208 0.229159 0.677170 0.462146
3.89075 2.66005 5.52558 -1.404143 0.465235 0.114586
-----------------------------------------------------------------------------------
total drift: -0.002431 -0.036834 -0.005690
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -626.0361497711 eV
energy without entropy= -625.9862578781 energy(sigma->0) = -626.01951914
d Force = 0.3048918E+00[-0.146E+01, 0.207E+01] d Energy = 0.6850286E+00-0.380E+00
d Force = 0.2563720E+02[ 0.120E+02, 0.393E+02] d Ewald = 0.2752922E+02-0.189E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 1) ---------------------------------------
eigenvalue-minimisations : 3894
total energy-change (2. order) :-0.3532513E-01 (-0.5541980E+01)
number of electron 379.0000105 magnetization
augmentation part 18.5498877 magnetization
free energy = -0.626071474043E+03 energy without entropy= -0.626020385036E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 4470
total energy-change (2. order) :-0.1414504E+00 (-0.1933742E+00)
number of electron 379.0000104 magnetization
augmentation part 18.5532851 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9295
0.9295
free energy = -0.626212924473E+03 energy without entropy= -0.626161558395E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.3002734E-01 (-0.6009017E-02)
number of electron 379.0000104 magnetization
augmentation part 18.5463672 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4141
0.9889 1.8393
free energy = -0.626182897132E+03 energy without entropy= -0.626131511516E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
eigenvalue-minimisations : 4353
total energy-change (2. order) : 0.1155483E-01 (-0.4765821E-02)
number of electron 379.0000104 magnetization
augmentation part 18.5455035 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2690
1.9866 0.9101 0.9101
free energy = -0.626171342304E+03 energy without entropy= -0.626120107135E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
eigenvalue-minimisations : 4839
total energy-change (2. order) : 0.1473522E-03 (-0.1271468E-02)
number of electron 379.0000104 magnetization
augmentation part 18.5444763 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2449
2.2765 1.0360 1.0360 0.6312
free energy = -0.626171194952E+03 energy without entropy= -0.626120102414E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 6) ---------------------------------------
eigenvalue-minimisations : 4398
total energy-change (2. order) : 0.7503856E-04 (-0.2840510E-03)
number of electron 379.0000104 magnetization
augmentation part 18.5452785 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2502
2.4086 1.0504 1.0504 0.8708 0.8708
free energy = -0.626171119913E+03 energy without entropy= -0.626120172093E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 7) ---------------------------------------
eigenvalue-minimisations : 4758
total energy-change (2. order) : 0.1339183E-03 (-0.2336763E-04)
number of electron 379.0000104 magnetization
augmentation part 18.5452920 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3445
2.6083 1.6223 0.9874 0.9874 1.1639 0.6978
free energy = -0.626170985995E+03 energy without entropy= -0.626120143843E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 8) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.6103115E-04 (-0.3010341E-04)
number of electron 379.0000104 magnetization
augmentation part 18.5455081 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3768
2.8552 1.9078 1.3179 0.9400 0.9400 0.8901 0.7867
free energy = -0.626170924964E+03 energy without entropy= -0.626120253132E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 9) ---------------------------------------
eigenvalue-minimisations : 4542
total energy-change (2. order) : 0.4990692E-05 (-0.6281139E-05)
number of electron 379.0000104 magnetization
augmentation part 18.5455081 magnetization
free energy = -0.626170919973E+03 energy without entropy= -0.626120334386E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -87.0266 2 -84.8482 3 -86.9982 4 -85.9880 5 -86.4763
6 -86.5015 7 -86.1023 8 -87.2231 9 -86.5685 10 -86.7035
11 -87.1272 12 -86.0737 13 -86.4689 14 -85.8377 15 -87.2148
16 -86.3757 17 -86.1759 18 -86.9026 19 -86.0415 20 -86.8729
21 -85.7061 22 -87.1627 23 -86.5346 24 -86.6329 25 -86.2750
26 -73.1144 27 -73.1472 28 -72.8410 29 -72.7996 30 -72.4689
31 -72.4787 32 -73.1143 33 -72.7793 34 -73.2531 35 -72.9496
36 -72.6296 37 -72.5209 38 -72.6278 39 -73.1467 40 -72.3194
41 -72.5015 42 -73.0412 43 -72.0519 44 -72.5478 45 -72.6403
46 -72.5008 47 -72.7110 48 -73.2698 49 -73.2478 50 -72.1232
51 -72.6444 52 -73.1313 53 -72.6822 54 -72.5314 55 -72.6759
56 -72.9234 57 -50.0787 58 -50.1425 59 -50.1424 60 -49.9122
61 -50.9454 62 -49.9428 63 -50.0416 64 -64.7888 65 -65.0574
66 -64.8970 67 -64.6383 68 -65.3864 69 -64.4294 70 -65.0132
71 -64.7728 72 -29.6041 73 -35.6483 74 -36.1322 75 -35.6554
76 -36.1021 77 -35.4844 78 -34.5559 79 -34.4873 80 -33.6797
81 -34.4100 82 -34.2996 83 -34.4254 84 -34.1296 85 -34.4356
86 -34.3716 87 -33.9515 88 -34.2263 89 -33.9359 90 -34.2678
91 -34.0692 92 -35.5080 93 -35.4666 94 -35.3154
E-fermi : 3.9983 XC(G=0): -9.0827 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.3707 2.00000
2 -18.1474 2.00000
3 -17.8233 2.00000
4 -17.7029 2.00000
5 -17.6673 2.00000
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63 -5.1735 2.00000
64 -4.9861 2.00000
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98 -2.7062 2.00000
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100 -2.5929 2.00000
101 -2.5811 2.00000
102 -2.5576 2.00000
103 -2.4062 2.00000
104 -2.3922 2.00000
105 -2.2887 2.00000
106 -2.2223 2.00000
107 -2.1958 2.00000
108 -2.1200 2.00000
109 -2.0784 2.00000
110 -2.0485 2.00000
111 -1.9503 2.00000
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113 -1.8122 2.00000
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149 -0.3265 2.00000
150 -0.3201 2.00000
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152 -0.2027 2.00000
153 -0.1460 2.00000
154 -0.1036 2.00000
155 -0.0672 2.00000
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157 0.0141 2.00000
158 0.0428 2.00000
159 0.1362 2.00000
160 0.1734 2.00000
161 0.1873 2.00000
162 0.2011 2.00000
163 0.2975 2.00000
164 0.3314 2.00000
165 0.3914 2.00000
166 0.4482 2.00000
167 0.5106 2.00000
168 0.5552 2.00000
169 0.5792 2.00000
170 0.5953 2.00000
171 0.7146 2.00000
172 0.7554 2.00000
173 0.7712 2.00000
174 0.8297 2.00000
175 1.0054 2.00000
176 1.0523 2.00000
177 1.1574 2.00000
178 1.2399 2.00000
179 1.2536 2.00000
180 1.3265 2.00000
181 1.5067 2.00000
182 1.6239 2.00000
183 1.7920 2.00000
184 2.0545 2.00000
185 2.1853 2.00000
186 2.4242 2.00000
187 2.5040 2.00000
188 2.9175 2.00000
189 3.5674 2.00941
190 4.0075 0.92197
191 5.0909 -0.00000
192 5.4514 -0.00000
193 6.1564 -0.00000
194 6.1998 -0.00000
195 6.4495 -0.00000
196 6.7320 -0.00000
197 7.0449 -0.00000
198 7.1015 -0.00000
199 7.2098 -0.00000
200 7.4102 -0.00000
201 7.5185 -0.00000
202 7.7909 -0.00000
203 7.9891 -0.00000
204 8.0454 -0.00000
205 8.1847 -0.00000
206 8.2605 -0.00000
207 8.2771 -0.00000
208 8.3881 -0.00000
209 8.5241 -0.00000
210 8.5615 -0.00000
211 8.6018 -0.00000
212 8.6451 -0.00000
213 8.7063 -0.00000
214 8.8185 -0.00000
215 8.8465 -0.00000
216 8.9346 -0.00000
217 9.0039 -0.00000
218 9.1175 -0.00000
219 9.1401 -0.00000
220 9.1777 -0.00000
221 9.2924 -0.00000
222 9.3224 0.00000
223 9.3913 0.00000
224 9.3984 0.00000
225 9.4284 0.00000
226 9.4906 0.00000
227 9.5760 0.00000
228 9.6245 0.00000
229 9.7964 0.00000
230 9.8355 0.00000
231 9.9103 0.00000
232 9.9317 0.00000
233 10.0072 0.00000
234 10.0510 0.00000
235 10.1030 0.00000
236 10.2047 0.00000
237 10.2269 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.3685 2.00000
2 -18.1463 2.00000
3 -17.8143 2.00000
4 -17.7437 2.00000
5 -17.6629 2.00000
6 -17.5511 2.00000
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30 -16.1030 2.00000
31 -15.7374 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
18.825 26.267 0.011 0.014 -0.005 0.022 0.027 -0.009
26.267 36.656 0.016 0.020 -0.007 0.030 0.037 -0.013
0.011 0.016 4.231 -0.002 -0.000 7.888 -0.003 -0.001
0.014 0.020 -0.002 4.224 0.001 -0.003 7.876 0.002
-0.005 -0.007 -0.000 0.001 4.230 -0.001 0.002 7.886
0.022 0.030 7.888 -0.003 -0.001 14.716 -0.006 -0.002
0.027 0.037 -0.003 7.876 0.002 -0.006 14.693 0.003
-0.009 -0.013 -0.001 0.002 7.886 -0.002 0.003 14.713
total augmentation occupancy for first ion, spin component: 1
8.887 -4.498 0.903 2.743 0.692 -0.353 -0.994 -0.248
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0.903 -0.718 3.049 1.017 1.878 -0.902 -0.312 -0.688
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0.692 -0.379 1.878 -0.358 4.962 -0.691 0.107 -1.621
-0.353 0.253 -0.902 -0.319 -0.691 0.281 0.100 0.254
-0.994 0.637 -0.312 -1.106 0.107 0.100 0.332 -0.031
-0.248 0.123 -0.688 0.113 -1.621 0.254 -0.031 0.549
------------------------ 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 -4275.04695 -4010.91047 -3699.36686 469.75589 -284.89637 414.56599
Hartree 2564.33391 2611.49053 2854.40165 87.85733 -208.43135 176.09096
E(xc) -1639.18464 -1638.49003 -1639.08239 0.56779 -0.35331 0.66952
Local -3549.89012 -3811.38210 -4383.96453 -520.39153 495.68441 -558.66129
n-local -102.55749 -98.11673 -96.99911 13.87441 1.00250 3.86443
augment 90.31074 87.56020 85.91810 -3.38803 -0.79599 -1.25548
Kinetic 6435.65535 6377.93481 6395.78338 -60.10608 -0.52192 -40.08190
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.9984858 -4.5361276 -5.9320872 -11.8302216 1.6879709 -4.8077677
in kB 1.5253564 -6.9297046 -9.0622697 -18.0726707 2.5786619 -7.3446810
external PRESSURE = -4.8222059 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
-----------------------------------------------------------------------------------------------
0.587E+02 0.303E+02 0.590E+02 -.559E+02 -.336E+02 -.631E+02 -.370E+01 0.290E+01 0.477E+01 -.221E-03 0.830E-03 -.216E-02
0.307E+02 0.619E+02 -.929E+02 -.340E+02 -.663E+02 0.972E+02 0.324E+01 0.443E+01 -.425E+01 0.166E-02 0.263E-03 -.237E-02
0.119E+03 -.684E+02 -.427E+02 -.113E+03 0.653E+02 0.425E+02 -.933E+01 0.317E+01 -.177E+01 -.239E-02 -.859E-03 0.283E-02
0.268E+02 0.564E+02 -.772E+02 -.281E+02 -.590E+02 0.863E+02 0.116E+01 0.258E+01 -.914E+01 -.147E-02 -.217E-03 0.457E-02
-.180E+02 -.104E+01 0.557E+01 0.189E+02 0.548E+01 -.727E+01 -.992E+00 -.449E+01 0.158E+01 0.164E-02 0.436E-03 0.392E-02
-.115E+02 -.817E+01 -.777E+02 0.173E+02 0.829E+01 0.836E+02 -.556E+01 -.213E+00 -.572E+01 0.495E-03 -.104E-04 -.626E-02
-.116E+01 -.281E+02 0.140E+02 -.101E+01 0.263E+02 -.893E+01 0.198E+01 0.212E+01 -.458E+01 -.195E-03 0.100E-02 -.230E-02
0.395E+02 -.249E+00 0.142E+02 -.432E+02 0.551E+01 -.106E+02 0.546E+01 -.542E+01 -.617E+01 0.206E-02 -.120E-02 0.424E-02
0.492E+00 0.477E+02 -.235E+02 0.639E+01 -.503E+02 0.240E+02 -.694E+01 0.280E+01 -.243E+00 0.925E-03 -.111E-03 0.737E-03
-.431E+02 -.237E+02 0.414E+02 0.439E+02 0.201E+02 -.436E+02 -.476E+00 0.336E+01 0.200E+01 -.236E-03 -.187E-03 -.432E-02
0.576E+02 0.351E+02 -.198E+02 -.597E+02 -.348E+02 0.161E+02 0.213E+01 -.347E+00 0.395E+01 -.284E-03 -.290E-05 -.551E-02
0.267E+02 -.448E+02 0.941E+01 -.332E+02 0.511E+02 -.557E+01 0.668E+01 -.571E+01 -.391E+01 -.558E-03 -.113E-03 0.240E-02
-.870E+01 0.484E+02 0.929E+01 0.647E+01 -.492E+02 -.122E+02 0.239E+01 0.948E+00 0.287E+01 -.952E-03 -.458E-03 -.794E-04
-.933E+01 -.652E+02 0.310E+02 0.769E+01 0.677E+02 -.285E+02 0.175E+01 -.231E+01 -.243E+01 0.567E-03 0.121E-02 -.220E-03
-.579E+02 -.323E+02 -.329E+02 0.570E+02 0.324E+02 0.297E+02 0.512E+00 0.170E+00 0.275E+01 0.140E-02 0.164E-02 0.649E-02
-.899E+01 0.577E+02 -.310E+02 0.587E+01 -.589E+02 0.328E+02 0.336E+01 0.116E+01 -.194E+01 -.971E-04 0.278E-03 0.467E-02
0.169E+02 -.938E+02 -.471E+02 -.174E+02 0.971E+02 0.471E+02 0.537E+00 -.329E+01 0.109E+00 0.809E-03 -.125E-02 -.488E-02
0.547E+01 -.340E+02 0.275E+02 -.253E+01 0.331E+02 -.250E+02 -.263E+01 0.662E+00 -.208E+01 0.104E-02 -.723E-03 -.600E-02
0.751E+02 -.114E+03 -.270E+02 -.762E+02 0.115E+03 0.272E+02 0.861E+00 -.227E+01 -.608E+00 -.173E-02 0.584E-03 0.425E-02
-.128E+02 -.487E+01 -.238E+02 0.174E+02 0.949E+01 0.229E+02 -.448E+01 -.435E+01 0.119E+01 0.141E-02 0.825E-03 -.346E-02
-.306E+02 -.324E+01 -.156E+02 0.276E+02 0.483E+01 0.195E+02 0.291E+01 -.173E+01 -.385E+01 -.507E-03 0.696E-04 -.494E-02
0.500E+02 0.309E+01 0.243E+02 -.500E+02 -.433E+01 -.259E+02 0.326E-01 0.144E+01 0.141E+01 0.455E-03 0.548E-03 0.417E-02
-.697E+02 -.104E+02 -.203E+02 0.677E+02 0.119E+02 0.198E+02 0.208E+01 -.164E+01 0.511E+00 -.214E-03 0.795E-03 -.323E-02
-.521E+02 0.690E+02 0.656E+02 0.563E+02 -.674E+02 -.699E+02 -.407E+01 -.135E+01 0.434E+01 -.788E-03 -.181E-02 0.159E-02
-.304E+02 -.772E+02 -.751E+02 0.298E+02 0.745E+02 0.781E+02 0.317E+00 0.237E+01 -.326E+01 0.164E-04 0.532E-03 0.524E-02
0.232E+02 0.578E+02 0.178E+02 -.133E+02 -.566E+02 -.226E+02 -.102E+02 -.112E+01 0.490E+01 0.320E-02 0.205E-02 0.125E-02
0.121E+03 -.926E+02 0.239E+02 -.141E+03 0.108E+03 -.231E+02 0.200E+02 -.159E+02 -.121E+01 -.301E-02 0.247E-02 0.971E-03
-.633E+02 -.527E+02 0.665E+01 0.905E+02 0.548E+02 -.933E+01 -.251E+02 -.260E+01 0.711E+01 0.596E-02 -.156E-02 0.259E-01
0.559E+00 0.463E+02 0.511E+02 0.520E+01 -.698E+02 -.614E+02 -.534E+01 0.242E+02 0.110E+02 -.167E-02 -.129E-03 0.342E-02
-.185E+02 0.528E+02 -.504E+02 0.384E+02 -.750E+02 0.532E+02 -.198E+02 0.221E+02 -.275E+01 -.312E-02 0.115E-02 0.758E-02
0.653E+01 -.668E+02 0.961E+02 0.151E+02 0.570E+02 -.118E+03 -.218E+02 0.919E+01 0.210E+02 -.309E-02 -.362E-02 0.184E-02
0.768E+02 -.591E+02 0.137E+02 -.103E+03 0.614E+02 -.295E+02 0.263E+02 -.269E+01 0.161E+02 -.130E-02 -.113E-02 -.110E-01
0.241E+02 0.108E+03 0.378E+02 -.217E+02 -.131E+03 -.333E+02 -.244E+01 0.230E+02 -.442E+01 0.248E-02 0.610E-03 0.880E-02
-.416E+01 0.582E+02 -.165E+02 0.117E+02 -.678E+02 -.230E+01 -.769E+01 0.969E+01 0.188E+02 0.159E-02 0.804E-03 -.796E-02
0.149E+03 0.106E+03 -.798E+02 -.173E+03 -.112E+03 0.939E+02 0.244E+02 0.594E+01 -.141E+02 0.634E-03 0.830E-03 -.446E-02
0.639E+02 -.262E+02 -.336E+02 -.869E+02 0.373E+02 0.380E+02 0.232E+02 -.110E+02 -.396E+01 0.269E-02 -.896E-03 0.698E-02
-.365E+02 -.798E+01 0.682E+02 0.259E+02 0.125E+02 -.829E+02 0.104E+02 -.506E+01 0.145E+02 0.153E-02 -.112E-02 0.297E-02
-.583E+02 -.129E+03 -.841E+02 0.661E+02 0.150E+03 0.101E+03 -.772E+01 -.211E+02 -.169E+02 0.138E-02 -.264E-02 -.299E-02
-.940E+01 -.103E+02 0.119E+03 0.105E+02 0.708E+01 -.143E+03 -.104E+01 0.336E+01 0.242E+02 0.493E-03 -.366E-03 -.892E-02
-.124E+03 0.576E+02 -.544E+02 0.142E+03 -.684E+02 0.601E+02 -.183E+02 0.108E+02 -.558E+01 -.169E-02 0.563E-03 0.173E-02
-.744E+02 0.548E+02 0.636E+02 0.913E+02 -.688E+02 -.869E+02 -.168E+02 0.139E+02 0.235E+02 -.337E-02 0.378E-03 -.119E-02
-.275E+01 -.237E+01 -.889E+02 -.161E+01 -.360E+01 0.114E+03 0.380E+01 0.725E+01 -.258E+02 0.164E-02 -.187E-02 0.573E-02
0.770E+02 -.167E+02 -.613E+01 -.963E+02 0.348E+02 -.494E+01 0.196E+02 -.182E+02 0.110E+02 0.210E-02 0.121E-02 -.655E-02
-.752E+02 0.108E+02 0.198E+01 0.795E+02 -.256E+01 -.895E+01 -.442E+01 -.818E+01 0.698E+01 -.244E-02 0.202E-03 0.821E-02
-.532E+02 0.371E+02 0.133E+03 0.653E+02 -.535E+02 -.154E+03 -.121E+02 0.162E+02 0.211E+02 0.152E-02 -.158E-02 -.103E-01
0.208E+02 -.105E+03 -.953E+02 -.253E+02 0.116E+03 0.112E+03 0.437E+01 -.111E+02 -.171E+02 0.115E-02 -.215E-02 -.175E-02
-.317E+02 0.606E+02 0.571E+02 0.303E+02 -.586E+02 -.575E+02 0.122E+01 -.248E+01 0.502E+00 0.398E-02 -.168E-03 0.422E-02
0.126E+03 0.481E+02 -.959E+01 -.144E+03 -.587E+02 0.119E+02 0.186E+02 0.112E+02 -.214E+01 -.102E-03 -.296E-03 -.667E-05
0.731E+02 0.109E+03 -.105E+03 -.757E+02 -.125E+03 0.125E+03 0.271E+01 0.162E+02 -.195E+02 0.225E-03 0.185E-02 -.876E-02
-.881E+02 0.694E+02 0.438E+02 0.998E+02 -.917E+02 -.457E+02 -.117E+02 0.223E+02 0.191E+01 0.819E-04 -.103E-03 -.520E-02
0.108E+03 0.270E+02 0.121E+03 -.117E+03 -.196E+02 -.144E+03 0.917E+01 -.736E+01 0.233E+02 -.147E-02 0.450E-03 0.959E-02
-.231E+02 -.477E+02 -.612E+02 0.302E+02 0.467E+02 0.782E+02 -.706E+01 0.161E+01 -.169E+02 0.154E-02 0.139E-02 0.601E-02
-.166E+03 0.882E+01 -.260E+02 0.187E+03 -.139E+02 0.305E+02 -.207E+02 0.507E+01 -.481E+01 -.994E-03 0.108E-02 -.796E-02
-.494E+02 0.584E+02 0.534E+02 0.631E+02 -.810E+02 -.615E+02 -.138E+02 0.226E+02 0.822E+01 0.383E-03 -.104E-02 -.905E-02
0.148E+01 0.428E+02 0.243E+02 -.153E+02 -.408E+02 -.141E+02 0.133E+02 -.184E+01 -.106E+02 -.820E-04 -.249E-03 -.577E-02
-.373E+02 0.430E+02 -.640E+02 0.411E+02 -.592E+02 0.671E+02 -.383E+01 0.162E+02 -.309E+01 -.548E-03 0.796E-03 0.501E-02
-.326E+01 0.166E+02 -.491E+01 0.191E+00 -.172E+02 0.760E+01 0.307E+01 0.554E+00 -.267E+01 0.158E-02 0.513E-03 0.139E-02
0.126E+02 -.297E+02 0.230E+02 -.174E+02 0.269E+02 -.266E+02 0.485E+01 0.281E+01 0.366E+01 -.287E-03 0.363E-03 0.240E-02
0.144E+02 -.837E+02 -.534E+02 -.121E+02 0.827E+02 0.529E+02 -.179E+01 0.902E+00 0.194E+00 -.217E-02 -.399E-03 0.365E-02
0.364E+01 0.231E+02 -.343E+01 -.112E+01 -.240E+02 0.230E+01 -.252E+01 0.884E+00 0.110E+01 0.446E-03 0.785E-04 -.332E-02
0.514E+02 -.369E+02 0.889E+02 -.508E+02 0.393E+02 -.926E+02 -.122E+01 -.270E+01 0.399E+01 -.766E-03 -.390E-03 0.550E-03
-.307E+02 -.404E+02 -.729E+01 0.320E+02 0.392E+02 0.519E+01 -.127E+01 0.124E+01 0.209E+01 0.119E-02 0.767E-03 -.346E-02
-.284E+02 0.537E+02 0.222E+02 0.281E+02 -.511E+02 -.215E+02 0.897E-01 -.275E+01 -.610E+00 -.392E-03 -.403E-03 0.563E-02
-.232E+02 0.393E+02 -.110E+02 0.205E+02 -.476E+02 0.125E+02 0.297E+01 0.815E+01 -.142E+01 0.191E-02 0.294E-03 0.554E-02
0.504E+02 0.520E+02 0.649E+01 -.528E+02 -.472E+02 -.292E+01 0.239E+01 -.463E+01 -.360E+01 -.787E-03 0.829E-03 -.553E-02
-.904E+00 -.634E+02 0.118E+03 0.656E+01 0.815E+02 -.127E+03 -.481E+01 -.192E+02 0.109E+02 -.602E-03 0.840E-03 -.128E-02
-.125E+03 -.332E+00 -.660E+02 0.127E+03 0.108E+02 0.826E+02 -.244E+01 -.104E+02 -.168E+02 -.156E-02 0.302E-03 -.629E-02
-.660E+02 -.826E+02 -.458E+02 0.671E+02 0.783E+02 0.536E+02 -.149E+01 0.433E+01 -.757E+01 0.132E-02 0.623E-03 0.744E-02
0.129E+02 -.182E+02 0.140E+02 -.817E+01 0.153E+02 -.112E+02 -.491E+01 0.293E+01 -.308E+01 -.297E-03 0.538E-03 -.573E-02
0.264E+02 -.227E+02 -.497E+02 -.357E+02 0.266E+02 0.607E+02 0.907E+01 -.334E+01 -.133E+02 -.769E-03 -.198E-02 -.175E-02
0.205E+02 -.242E+02 -.623E+02 -.650E+01 0.670E+01 0.701E+02 -.151E+02 0.180E+02 -.786E+01 0.119E-02 -.119E-02 -.460E-02
0.237E+02 -.263E+01 0.130E+02 -.229E+02 0.266E+01 -.123E+02 -.103E+00 -.121E+01 0.476E+00 0.265E-03 -.111E-02 -.131E-02
-.279E+02 -.383E+02 -.701E+00 0.307E+02 0.445E+02 0.217E+00 -.283E+01 -.619E+01 0.462E+00 0.277E-03 0.112E-03 0.100E-02
0.174E+02 0.639E+02 0.303E+02 -.176E+02 -.702E+02 -.341E+02 0.113E+00 0.617E+01 0.367E+01 -.221E-03 -.220E-03 -.101E-02
-.611E+02 0.280E+02 0.267E+02 0.665E+02 -.303E+02 -.303E+02 -.540E+01 0.235E+01 0.365E+01 -.357E-03 0.123E-03 -.149E-02
-.948E+01 -.582E+02 0.389E+02 0.925E+01 0.627E+02 -.440E+02 0.163E+00 -.452E+01 0.520E+01 0.343E-03 -.119E-03 0.173E-02
0.364E+02 -.361E+02 0.900E+01 -.409E+02 0.416E+02 -.852E+01 0.443E+01 -.550E+01 -.414E+00 -.100E-03 0.427E-04 -.132E-02
-.848E+01 0.166E+02 0.397E+02 0.939E+01 -.183E+02 -.446E+02 -.923E+00 0.169E+01 0.499E+01 0.374E-03 0.151E-03 -.544E-03
0.608E+01 -.427E+02 -.230E+02 -.580E+01 0.461E+02 0.269E+02 -.237E+00 -.338E+01 -.385E+01 -.209E-03 0.188E-03 -.406E-04
0.807E+01 -.223E+02 0.244E+02 -.949E+01 0.254E+02 -.287E+02 0.176E+01 -.299E+01 0.437E+01 -.337E-03 -.135E-03 0.470E-03
0.318E+02 -.128E+02 0.173E+02 -.361E+02 0.156E+02 -.193E+02 0.427E+01 -.281E+01 0.191E+01 0.269E-03 -.176E-03 -.120E-02
0.733E+01 -.234E+02 0.330E+01 -.501E+01 0.283E+02 -.273E+01 -.224E+01 -.523E+01 -.105E+01 -.151E-03 0.396E-04 0.800E-04
-.154E+02 -.880E+01 -.374E+02 0.174E+02 0.967E+01 0.424E+02 -.191E+01 -.858E+00 -.501E+01 0.212E-03 0.945E-04 -.142E-02
-.367E+02 0.278E+02 -.758E+01 0.411E+02 -.306E+02 0.915E+01 -.430E+01 0.293E+01 -.172E+01 -.226E-03 -.187E-03 0.148E-02
-.290E+02 -.220E+02 -.105E+02 0.333E+02 0.251E+02 0.119E+02 -.431E+01 -.306E+01 -.145E+01 0.348E-03 0.263E-04 0.685E-03
-.349E+02 0.162E+02 0.728E+01 0.400E+02 -.179E+02 -.721E+01 -.505E+01 0.164E+01 -.881E-01 -.129E-03 -.745E-05 0.581E-03
0.353E+02 -.391E+01 -.287E+02 -.390E+02 0.345E+01 0.315E+02 0.439E+01 0.102E+01 -.254E+01 -.225E-03 -.107E-03 0.138E-02
0.102E+02 0.310E+02 -.184E+02 -.120E+02 -.354E+02 0.213E+02 0.182E+01 0.439E+01 -.290E+01 0.287E-03 0.269E-03 -.535E-03
0.475E+02 -.139E+02 0.355E+02 -.520E+02 0.147E+02 -.384E+02 0.469E+01 -.738E+00 0.238E+01 -.229E-03 0.466E-04 0.866E-03
0.347E+01 -.451E+02 0.162E+02 -.589E+01 0.498E+02 -.179E+02 0.239E+01 -.474E+01 0.171E+01 0.307E-03 0.247E-03 -.755E-03
0.211E+02 0.339E+02 0.293E+02 -.239E+02 -.369E+02 -.327E+02 0.284E+01 0.302E+01 0.334E+01 0.709E-04 -.172E-03 0.166E-02
0.210E+02 -.517E+02 -.548E+02 -.218E+02 0.564E+02 0.598E+02 0.781E+00 -.482E+01 -.485E+01 -.173E-03 0.160E-03 -.133E-02
0.259E+02 0.351E+02 0.491E+02 -.281E+02 -.388E+02 -.525E+02 0.230E+01 0.419E+01 0.366E+01 -.695E-03 -.852E-03 -.313E-03
-.434E+02 0.360E+00 0.434E+01 0.490E+02 -.485E+00 -.414E+01 -.656E+01 0.512E+00 -.324E-01 -.606E-03 -.172E-03 -.107E-02
-----------------------------------------------------------------------------------------------
0.527E+02 -.106E+03 -.177E+02 0.263E-12 -.207E-12 -.259E-12 -.527E+02 0.106E+03 0.177E+02 0.116E-01 -.200E-02 -.163E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.16514 6.55558 8.51888 -0.815725 -0.410705 0.734449
8.00240 5.41682 8.32689 -0.078540 0.072131 0.008468
3.68666 4.68613 0.18916 -3.124785 0.069470 -1.977772
2.12921 8.24409 2.71141 -0.090661 -0.071013 -0.026273
6.94604 8.42554 0.25090 -0.061508 -0.046555 -0.113489
6.27385 5.46195 6.79118 0.188524 -0.091665 0.127792
2.20309 1.16979 5.11112 -0.186507 0.321175 0.510730
5.34498 4.50857 2.83578 1.706798 -0.167163 -2.484591
5.48072 1.11412 9.41363 -0.056652 0.169602 0.243388
0.16047 4.96905 5.47881 0.304509 -0.239765 -0.265393
4.42496 0.06282 6.90490 -0.025098 -0.113325 0.191311
2.19152 2.50811 9.86059 0.208410 0.582387 -0.067169
10.09977 1.12815 8.94191 0.165082 0.152259 -0.061707
8.59041 8.93123 4.21990 0.117342 0.180781 0.143408
6.11558 1.66543 2.12477 -0.329837 0.252758 -0.429539
9.95335 7.10670 0.74770 0.239318 -0.061944 -0.089301
8.81994 3.44915 7.34069 0.004525 0.051602 0.114002
6.11588 2.58774 6.96183 0.309222 -0.294046 0.477459
1.54025 2.07811 2.45784 -0.276495 -0.295352 -0.397210
5.87457 8.17216 5.41501 0.138514 0.270483 0.288641
0.25824 9.49764 6.52456 -0.088110 -0.132097 0.059688
5.04779 8.91285 2.56913 -0.001739 0.192553 -0.222196
0.25796 6.94380 7.84621 0.077845 -0.096631 -0.000450
8.28745 5.97909 3.27103 0.110426 0.172039 0.058010
9.35548 1.34741 1.85587 -0.296405 -0.327293 -0.253804
6.23951 7.45784 9.27913 -0.268222 0.089251 0.039407
3.85786 6.09551 9.44588 0.361293 -0.287773 -0.480606
5.00501 4.66229 1.02047 2.074714 -0.487439 4.453406
2.02262 0.83330 3.47364 0.418451 0.618362 0.583136
2.41548 1.69355 1.11385 0.111262 -0.189099 0.014559
3.60050 3.30962 9.44208 -0.150924 -0.596870 -0.675002
5.51605 4.02819 6.47186 0.369763 -0.309366 0.363923
6.03151 8.09244 1.57267 -0.025217 0.042357 0.093970
6.24491 6.59140 5.59640 -0.100422 0.085585 -0.009716
4.25425 0.42953 8.50833 -0.011908 -0.065200 -0.117184
5.18116 1.66377 0.75996 0.151200 0.033197 0.367926
8.15677 7.60860 3.39969 -0.175581 -0.554147 -0.136405
6.03213 2.43025 8.58730 0.055111 -0.034972 -0.151368
5.34364 1.31105 6.30912 0.044542 0.091621 -0.002438
0.50893 6.67335 9.45221 -0.223871 0.025559 0.143150
1.55647 1.44499 8.77888 0.059465 -0.101052 0.155033
5.60076 2.85039 3.17835 -0.554066 1.274885 -0.797033
8.77624 6.86078 7.70057 0.191188 -0.017718 -0.050872
1.03970 7.92631 1.50054 -0.076816 0.064979 0.014033
7.68531 2.50333 6.55830 -0.017883 -0.150062 -0.117264
9.34634 2.55113 8.61982 -0.108752 -0.036049 -0.010139
6.80373 5.28330 3.05290 -0.193396 -0.482178 0.026172
4.94256 8.22423 4.06022 0.211702 0.517262 0.145673
5.04246 8.66584 6.79217 0.028994 0.035105 -0.050164
9.81125 8.58574 5.27410 -0.043313 -0.029961 -0.031370
3.53106 8.85098 1.96121 -0.008133 -0.019052 0.007331
5.79124 0.20223 2.79777 0.096842 0.583744 0.092058
0.79754 5.79274 6.76419 0.058159 -0.042072 -0.308683
9.97490 3.50427 6.16052 -0.097065 0.069089 0.045213
8.98646 5.49650 4.70750 -0.544209 0.140432 -0.396513
9.81207 0.73387 0.36693 -0.064468 -0.027622 0.003716
6.81701 10.05121 9.55290 0.005359 -0.016708 0.028654
9.31238 0.15224 3.23828 0.005783 -0.005409 0.043435
1.19910 3.95808 0.10814 0.489956 -0.016269 -0.217643
9.30644 10.01970 7.87923 -0.000967 -0.018737 -0.032201
4.05059 5.53888 3.63104 -0.638770 -0.340484 0.304673
7.18753 9.40829 5.28729 0.090353 0.046006 -0.011213
9.35507 5.65693 1.77535 -0.225347 -0.067647 0.103829
8.63471 8.20730 0.47085 0.210121 -0.164026 0.077071
3.20622 10.10145 5.75016 -0.059792 0.224560 -0.043039
1.30602 4.66727 4.19806 0.844836 -1.102358 1.266262
1.21017 8.33004 7.37967 -0.013785 0.065977 -0.096863
7.77027 2.02408 1.63311 -0.370921 0.074145 0.288604
0.76168 0.86452 5.93529 -0.148543 -0.060447 -0.251013
2.83282 2.76256 5.52390 -0.217493 0.521571 -2.281041
3.75717 4.93666 4.91979 -1.121602 0.537334 -0.003957
2.54455 4.08858 4.83290 0.760781 -1.191813 1.120691
9.05660 9.14612 0.39269 -0.000887 -0.001421 -0.021359
3.18887 9.22273 5.23765 -0.047825 -0.161634 -0.103605
1.99531 7.96893 6.82800 -0.010557 0.020085 0.086029
7.73859 2.70003 0.85444 -0.059633 -0.024332 0.120605
0.10381 1.64269 6.00108 -0.002386 0.017973 0.069786
7.00012 9.70749 8.52467 -0.006171 0.013302 0.031351
9.35308 0.89383 4.06669 0.041396 0.010335 0.039972
0.86659 4.53877 9.40149 0.344596 0.177970 0.162293
8.44330 0.41332 7.49614 -0.009000 0.006684 -0.002702
4.49224 6.52103 3.81420 0.079589 -0.292997 -0.484175
7.56596 9.57940 6.29811 0.011333 0.007121 -0.016434
0.04855 5.06320 2.12331 0.110619 0.121624 -0.153159
7.68075 0.50080 9.83618 -0.008235 -0.010172 -0.017249
0.19935 9.96153 3.23794 0.005421 -0.043517 -0.015773
0.27696 3.73719 0.69128 0.768797 0.554143 0.255127
8.95764 9.15981 8.45526 -0.003880 -0.008892 0.006973
3.09621 5.69445 3.08393 0.227042 0.005084 -0.546985
6.70918 0.17026 4.94780 -0.023308 0.013634 0.008177
8.76827 5.02413 1.08614 0.032621 0.002404 -0.020968
3.63320 5.66821 5.62970 0.048171 -0.115511 0.062156
0.88852 3.91313 3.58624 0.134619 0.454410 0.296983
3.87815 2.66358 5.52602 -0.949181 0.387528 0.164307
-----------------------------------------------------------------------------------
total drift: -0.014293 -0.040239 -0.020215
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -626.1709199729 eV
energy without entropy= -626.1203343864 energy(sigma->0) = -626.15405811
d Force = 0.1836918E+00[-0.239E+00, 0.606E+00] d Energy = 0.1347702E+00 0.489E-01
d Force =-0.7875158E+01[-0.108E+02,-0.496E+01] d Ewald =-0.8035165E+01 0.160E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.3543856E-01 (-0.4349403E+00)
number of electron 379.0000068 magnetization
augmentation part 18.5407589 magnetization
free energy = -0.626206363521E+03 energy without entropy= -0.626156124648E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 2) ---------------------------------------
eigenvalue-minimisations : 4452
total energy-change (2. order) :-0.9864366E-02 (-0.1417977E-01)
number of electron 379.0000068 magnetization
augmentation part 18.5409350 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8574
0.8574
free energy = -0.626216227887E+03 energy without entropy= -0.626166105068E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 3) ---------------------------------------
eigenvalue-minimisations : 4497
total energy-change (2. order) : 0.2001469E-02 (-0.4724159E-03)
number of electron 379.0000068 magnetization
augmentation part 18.5405307 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2888
1.0393 1.5384
free energy = -0.626214226419E+03 energy without entropy= -0.626164144953E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 4) ---------------------------------------
eigenvalue-minimisations : 4317
total energy-change (2. order) : 0.9143321E-03 (-0.4663274E-03)
number of electron 379.0000068 magnetization
augmentation part 18.5396410 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1974
1.8146 0.8887 0.8887
free energy = -0.626213312086E+03 energy without entropy= -0.626163225667E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 5) ---------------------------------------
eigenvalue-minimisations : 5064
total energy-change (2. order) : 0.9447099E-04 (-0.8554071E-04)
number of electron 379.0000068 magnetization
augmentation part 18.5400952 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2222
2.1770 0.9977 0.9977 0.7166
free energy = -0.626213217615E+03 energy without entropy= -0.626163095986E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 6) ---------------------------------------
eigenvalue-minimisations : 4290
total energy-change (2. order) : 0.2093730E-05 (-0.4314198E-04)
number of electron 379.0000068 magnetization
augmentation part 18.5400399 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2311
2.3897 1.0103 1.0103 0.8725 0.8725
free energy = -0.626213215522E+03 energy without entropy= -0.626163047264E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 7) ---------------------------------------
eigenvalue-minimisations : 4272
total energy-change (2. order) : 0.9120213E-05 (-0.3968420E-05)
number of electron 379.0000068 magnetization
augmentation part 18.5400399 magnetization
free energy = -0.626213206401E+03 energy without entropy= -0.626163008210E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -87.0490 2 -84.8612 3 -87.1210 4 -85.9821 5 -86.4833
6 -86.5000 7 -86.0789 8 -87.1816 9 -86.5804 10 -86.7098
11 -87.1244 12 -86.1008 13 -86.4771 14 -85.8349 15 -87.1937
16 -86.3602 17 -86.1877 18 -86.8972 19 -86.0600 20 -86.8703
21 -85.7023 22 -87.1640 23 -86.5306 24 -86.5753 25 -86.2828
26 -73.1352 27 -73.1861 28 -73.0603 29 -72.8084 30 -72.4888
31 -72.5376 32 -73.0870 33 -72.7848 34 -73.2388 35 -72.9552
36 -72.6567 37 -72.5004 38 -72.6416 39 -73.1400 40 -72.3038
41 -72.5212 42 -72.9480 43 -72.0612 44 -72.5342 45 -72.6362
46 -72.5130 47 -72.5909 48 -73.2673 49 -73.2514 50 -72.1201
51 -72.6465 52 -73.1265 53 -72.6910 54 -72.5385 55 -72.6545
56 -72.9289 57 -50.0865 58 -50.1437 59 -50.1781 60 -49.9151
61 -50.9028 62 -49.9399 63 -50.0176 64 -64.7891 65 -65.0462
66 -64.9075 67 -64.6342 68 -65.3835 69 -64.4170 70 -64.9681
71 -64.7448 72 -29.5979 73 -35.6483 74 -36.1167 75 -35.6518
76 -36.1077 77 -35.4755 78 -34.5627 79 -34.4880 80 -33.6935
81 -34.4118 82 -34.2685 83 -34.4251 84 -34.1128 85 -34.4415
86 -34.3729 87 -33.9817 88 -34.2284 89 -33.9515 90 -34.2627
91 -34.0532 92 -35.4152 93 -35.4532 94 -35.2333
E-fermi : 3.9822 XC(G=0): -9.0833 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.3681 2.00000
2 -18.1450 2.00000
3 -17.8415 2.00000
4 -17.7081 2.00000
5 -17.6967 2.00000
6 -17.5809 2.00000
7 -17.5146 2.00000
8 -17.4941 2.00000
9 -17.2928 2.00000
10 -17.1896 2.00000
11 -17.1608 2.00000
12 -17.0634 2.00000
13 -17.0333 2.00000
14 -16.9007 2.00000
15 -16.8735 2.00000
16 -16.8349 2.00000
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18 -16.7814 2.00000
19 -16.6731 2.00000
20 -16.6420 2.00000
21 -16.5146 2.00000
22 -16.5025 2.00000
23 -16.4599 2.00000
24 -16.4171 2.00000
25 -16.3584 2.00000
26 -16.3133 2.00000
27 -16.2378 2.00000
28 -16.1931 2.00000
29 -16.1712 2.00000
30 -16.1001 2.00000
31 -15.7375 2.00000
32 -14.3172 2.00000
33 -13.5855 2.00000
34 -13.2188 2.00000
35 -13.0035 2.00000
36 -12.9635 2.00000
37 -12.8354 2.00000
38 -12.6030 2.00000
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40 -10.0360 2.00000
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42 -9.5068 2.00000
43 -9.3634 2.00000
44 -9.2242 2.00000
45 -8.5367 2.00000
46 -8.4055 2.00000
47 -7.7429 2.00000
48 -7.2723 2.00000
49 -6.9809 2.00000
50 -6.9641 2.00000
51 -6.8303 2.00000
52 -6.5722 2.00000
53 -6.5026 2.00000
54 -6.4597 2.00000
55 -6.2827 2.00000
56 -6.1454 2.00000
57 -6.0380 2.00000
58 -5.8517 2.00000
59 -5.6599 2.00000
60 -5.5397 2.00000
61 -5.3831 2.00000
62 -5.2337 2.00000
63 -5.1826 2.00000
64 -4.9640 2.00000
65 -4.8623 2.00000
66 -4.8210 2.00000
67 -4.7850 2.00000
68 -4.6655 2.00000
69 -4.5923 2.00000
70 -4.5067 2.00000
71 -4.4805 2.00000
72 -4.2955 2.00000
73 -4.2713 2.00000
74 -4.2308 2.00000
75 -4.1785 2.00000
76 -4.0909 2.00000
77 -3.9940 2.00000
78 -3.8677 2.00000
79 -3.8161 2.00000
80 -3.7912 2.00000
81 -3.7383 2.00000
82 -3.6752 2.00000
83 -3.6070 2.00000
84 -3.5553 2.00000
85 -3.5221 2.00000
86 -3.4560 2.00000
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88 -3.3634 2.00000
89 -3.2742 2.00000
90 -3.2130 2.00000
91 -3.1387 2.00000
92 -3.0921 2.00000
93 -3.0030 2.00000
94 -2.9621 2.00000
95 -2.8841 2.00000
96 -2.8284 2.00000
97 -2.8078 2.00000
98 -2.7088 2.00000
99 -2.6345 2.00000
100 -2.6033 2.00000
101 -2.5775 2.00000
102 -2.5660 2.00000
103 -2.4180 2.00000
104 -2.4088 2.00000
105 -2.2935 2.00000
106 -2.2265 2.00000
107 -2.2043 2.00000
108 -2.1045 2.00000
109 -2.0773 2.00000
110 -2.0601 2.00000
111 -1.9610 2.00000
112 -1.9408 2.00000
113 -1.8073 2.00000
114 -1.7518 2.00000
115 -1.7038 2.00000
116 -1.6839 2.00000
117 -1.6548 2.00000
118 -1.6226 2.00000
119 -1.5714 2.00000
120 -1.4781 2.00000
121 -1.4437 2.00000
122 -1.4169 2.00000
123 -1.3874 2.00000
124 -1.3605 2.00000
125 -1.3101 2.00000
126 -1.2649 2.00000
127 -1.1997 2.00000
128 -1.1832 2.00000
129 -1.1510 2.00000
130 -1.1026 2.00000
131 -1.0294 2.00000
132 -0.9846 2.00000
133 -0.9684 2.00000
134 -0.8892 2.00000
135 -0.8880 2.00000
136 -0.8168 2.00000
137 -0.7847 2.00000
138 -0.7265 2.00000
139 -0.6956 2.00000
140 -0.6292 2.00000
141 -0.6261 2.00000
142 -0.5217 2.00000
143 -0.4990 2.00000
144 -0.4786 2.00000
145 -0.4601 2.00000
146 -0.4428 2.00000
147 -0.4011 2.00000
148 -0.3742 2.00000
149 -0.3320 2.00000
150 -0.3118 2.00000
151 -0.2567 2.00000
152 -0.2091 2.00000
153 -0.1374 2.00000
154 -0.0801 2.00000
155 -0.0555 2.00000
156 -0.0492 2.00000
157 0.0119 2.00000
158 0.0426 2.00000
159 0.1148 2.00000
160 0.1710 2.00000
161 0.1853 2.00000
162 0.2109 2.00000
163 0.3070 2.00000
164 0.3334 2.00000
165 0.3730 2.00000
166 0.4411 2.00000
167 0.4967 2.00000
168 0.5478 2.00000
169 0.5764 2.00000
170 0.6091 2.00000
171 0.7165 2.00000
172 0.7570 2.00000
173 0.7753 2.00000
174 0.8471 2.00000
175 1.0204 2.00000
176 1.0539 2.00000
177 1.1680 2.00000
178 1.2413 2.00000
179 1.2480 2.00000
180 1.3341 2.00000
181 1.5014 2.00000
182 1.6243 2.00000
183 1.7954 2.00000
184 2.0644 2.00000
185 2.1661 2.00000
186 2.4333 2.00000
187 2.4935 2.00000
188 2.9389 2.00000
189 3.5561 2.01026
190 3.9920 0.91692
191 5.0383 -0.00000
192 5.4184 -0.00000
193 6.1383 -0.00000
194 6.2047 -0.00000
195 6.4422 -0.00000
196 6.7352 -0.00000
197 7.0352 -0.00000
198 7.0838 -0.00000
199 7.2116 -0.00000
200 7.4032 -0.00000
201 7.5181 -0.00000
202 7.7961 -0.00000
203 7.9880 -0.00000
204 8.0527 -0.00000
205 8.1753 -0.00000
206 8.2581 -0.00000
207 8.2829 -0.00000
208 8.3982 -0.00000
209 8.5231 -0.00000
210 8.5636 -0.00000
211 8.6296 -0.00000
212 8.6662 -0.00000
213 8.7380 -0.00000
214 8.8161 -0.00000
215 8.8476 -0.00000
216 8.9367 -0.00000
217 9.0012 -0.00000
218 9.1196 -0.00000
219 9.1375 -0.00000
220 9.1818 -0.00000
221 9.2994 -0.00000
222 9.3281 0.00000
223 9.3833 0.00000
224 9.3912 0.00000
225 9.4413 0.00000
226 9.5143 0.00000
227 9.5775 0.00000
228 9.6174 0.00000
229 9.7958 0.00000
230 9.8318 0.00000
231 9.9162 0.00000
232 9.9380 0.00000
233 10.0059 0.00000
234 10.0531 0.00000
235 10.1058 0.00000
236 10.2061 0.00000
237 10.2293 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.3658 2.00000
2 -18.1438 2.00000
3 -17.8338 2.00000
4 -17.7523 2.00000
5 -17.6903 2.00000
6 -17.5571 2.00000
7 -17.5182 2.00000
8 -17.4743 2.00000
9 -17.3155 2.00000
10 -17.2017 2.00000
11 -17.1267 2.00000
12 -17.0660 2.00000
13 -17.0337 2.00000
14 -16.9004 2.00000
15 -16.8728 2.00000
16 -16.8554 2.00000
17 -16.8281 2.00000
18 -16.7618 2.00000
19 -16.6721 2.00000
20 -16.6114 2.00000
21 -16.5537 2.00000
22 -16.4945 2.00000
23 -16.4730 2.00000
24 -16.4175 2.00000
25 -16.3521 2.00000
26 -16.3045 2.00000
27 -16.2337 2.00000
28 -16.1962 2.00000
29 -16.1669 2.00000
30 -16.0997 2.00000
31 -15.7390 2.00000
32 -14.3163 2.00000
33 -13.5849 2.00000
34 -13.2183 2.00000
35 -13.0065 2.00000
36 -12.9662 2.00000
37 -12.8354 2.00000
38 -12.6025 2.00000
39 -12.3832 2.00000
40 -10.0393 2.00000
41 -9.9902 2.00000
42 -9.5081 2.00000
43 -9.3649 2.00000
44 -9.2214 2.00000
45 -8.5107 2.00000
46 -8.4251 2.00000
47 -7.7089 2.00000
48 -7.2449 2.00000
49 -7.0255 2.00000
50 -6.9857 2.00000
51 -6.8246 2.00000
52 -6.6056 2.00000
53 -6.4934 2.00000
54 -6.4293 2.00000
55 -6.2435 2.00000
56 -6.1357 2.00000
57 -6.0779 2.00000
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60 -5.5241 2.00000
61 -5.3650 2.00000
62 -5.2700 2.00000
63 -5.2012 2.00000
64 -5.0304 2.00000
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71 -4.3998 2.00000
72 -4.3001 2.00000
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76 -4.0639 2.00000
77 -3.9513 2.00000
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79 -3.8493 2.00000
80 -3.7395 2.00000
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85 -3.4725 2.00000
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92 -3.1035 2.00000
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94 -2.9946 2.00000
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100 -2.5858 2.00000
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102 -2.4747 2.00000
103 -2.4428 2.00000
104 -2.3708 2.00000
105 -2.3313 2.00000
106 -2.2631 2.00000
107 -2.2385 2.00000
108 -2.1829 2.00000
109 -2.0357 2.00000
110 -1.9879 2.00000
111 -1.9578 2.00000
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115 -1.7300 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.828 26.271 0.011 0.014 -0.005 0.022 0.027 -0.010
26.271 36.661 0.016 0.020 -0.007 0.030 0.038 -0.013
0.011 0.016 4.231 -0.002 -0.000 7.889 -0.003 -0.001
0.014 0.020 -0.002 4.225 0.001 -0.003 7.876 0.002
-0.005 -0.007 -0.000 0.001 4.231 -0.001 0.002 7.887
0.022 0.030 7.889 -0.003 -0.001 14.717 -0.006 -0.002
0.027 0.038 -0.003 7.876 0.002 -0.006 14.695 0.003
-0.010 -0.013 -0.001 0.002 7.887 -0.002 0.003 14.714
total augmentation occupancy for first ion, spin component: 1
8.872 -4.489 0.911 2.729 0.717 -0.357 -0.989 -0.257
-4.489 2.671 -0.724 -2.015 -0.394 0.255 0.634 0.128
0.911 -0.724 3.046 1.030 1.866 -0.901 -0.316 -0.684
2.729 -2.015 1.030 4.078 -0.345 -0.323 -1.105 0.109
0.717 -0.394 1.866 -0.345 4.945 -0.687 0.102 -1.614
-0.357 0.255 -0.901 -0.323 -0.687 0.281 0.102 0.252
-0.989 0.634 -0.316 -1.105 0.102 0.102 0.332 -0.030
-0.257 0.128 -0.684 0.109 -1.614 0.252 -0.030 0.546
------------------------ 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 -4281.70183 -4024.28344 -3682.18616 466.32382 -284.72629 421.90137
Hartree 2562.78330 2606.91543 2857.90582 86.73747 -207.57388 177.77428
E(xc) -1639.04269 -1638.36893 -1638.98987 0.56319 -0.35455 0.67966
Local -3542.02499 -3794.59499 -4403.41951 -516.11967 494.29114 -566.86769
n-local -103.15338 -98.37670 -95.97000 13.88314 1.05360 4.05664
augment 90.36922 87.59239 85.82268 -3.37558 -0.78459 -1.30880
Kinetic 6435.68869 6378.04090 6393.85455 -59.91689 -0.38970 -41.32839
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.2959843 -5.6976757 -5.6048297 -11.9045167 1.5157307 -5.0929330
in kB 0.4521662 -8.7041664 -8.5623284 -18.1861691 2.3155358 -7.7803193
external PRESSURE = -5.6047762 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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-----------------------------------------------------------------------------------------------
0.488E+02 -.106E+03 -.190E+02 -.419E-12 -.168E-13 -.462E-12 -.489E+02 0.106E+03 0.189E+02 -.399E-02 0.864E-02 0.534E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.16709 6.55597 8.51721 -0.845091 -0.384363 0.756698
8.00248 5.41649 8.32679 -0.075623 0.084766 0.015920
3.69247 4.68505 0.19396 -3.095086 0.131645 -2.033336
2.12997 8.24445 2.71153 -0.128271 -0.085865 -0.031879
6.94543 8.42531 0.25063 -0.013312 -0.026076 -0.087249
6.27390 5.46319 6.79246 0.162506 -0.166764 0.026540
2.20271 1.16738 5.10860 -0.138671 0.440618 0.613806
5.33422 4.51075 2.80714 2.060285 -0.167392 -1.795474
5.48066 1.11434 9.41412 -0.046538 0.137641 0.180942
0.16034 4.96894 5.48046 0.278019 -0.205763 -0.342484
4.42542 0.06277 6.90507 -0.052524 -0.096202 0.161222
2.19266 2.50596 9.85994 0.095988 0.670926 -0.018676
10.09962 1.12814 8.94218 0.158146 0.139474 -0.073974
8.59028 8.93172 4.21985 0.111354 0.127431 0.129216
6.11654 1.66342 2.12281 -0.355983 0.350665 -0.264822
9.95220 7.10759 0.74766 0.286029 -0.112407 -0.080821
8.81993 3.44947 7.34103 0.003284 0.026430 0.081702
6.11542 2.58724 6.96204 0.302122 -0.219940 0.408009
1.54068 2.07893 2.45830 -0.270134 -0.317394 -0.385329
5.87397 8.17178 5.41453 0.160429 0.260998 0.288088
0.25799 9.49744 6.52473 -0.060407 -0.100774 0.044561
5.04808 8.91246 2.56959 -0.022578 0.193119 -0.229347
0.25709 6.94353 7.84520 0.124573 -0.068333 0.071590
8.28870 5.98001 3.27175 0.015677 0.089079 0.005278
9.35641 1.34816 1.85644 -0.323504 -0.341071 -0.263231
6.24019 7.45795 9.27930 -0.281178 0.072933 0.025224
3.85579 6.09808 9.44504 0.460844 -0.453999 -0.346165
5.00872 4.66116 1.04302 1.774112 -0.475583 3.869575
2.02207 0.83212 3.47390 0.405358 0.624748 0.499639
2.41508 1.69417 1.11344 0.124689 -0.208177 0.044587
3.59855 3.30899 9.44228 0.000489 -0.472398 -0.598614
5.51451 4.02865 6.47026 0.430217 -0.304195 0.429075
6.03166 8.09250 1.57266 -0.033044 0.034527 0.086245
6.24512 6.59114 5.59593 -0.101960 0.096377 0.020957
4.25414 0.42947 8.50814 -0.003124 -0.054159 -0.090925
5.18128 1.66338 0.75947 0.126873 0.053666 0.360574
8.15671 7.60794 3.39947 -0.152135 -0.447412 -0.105673
6.03220 2.43038 8.58693 0.043955 -0.039839 -0.108275
5.34347 1.31114 6.30896 0.050505 0.074534 0.007406
0.50960 6.67321 9.45241 -0.242248 0.033286 0.113201
1.55632 1.44523 8.77876 0.063841 -0.107278 0.143736
5.60206 2.84759 3.18271 -0.578566 1.359453 -0.991710
8.77656 6.86101 7.70061 0.149413 -0.029238 -0.049055
1.03963 7.92602 1.50026 -0.062049 0.076770 0.032878
7.68519 2.50339 6.55820 -0.007766 -0.137513 -0.097655
9.34648 2.55099 8.61977 -0.106339 -0.023443 -0.006709
6.80637 5.28502 3.05432 -0.432983 -0.587280 -0.079729
4.94214 8.22302 4.05989 0.213999 0.536360 0.149860
5.04235 8.66597 6.79219 0.033770 0.022503 -0.046992
9.81148 8.58578 5.27426 -0.054749 -0.029529 -0.039955
3.53045 8.85092 1.96128 0.033717 -0.012399 0.002798
5.79103 0.20168 2.79784 0.099736 0.556735 0.078163
0.79732 5.79316 6.76493 0.066198 -0.065007 -0.323184
9.97539 3.50433 6.15993 -0.116865 0.057589 0.076324
8.98635 5.49651 4.70714 -0.474299 0.123673 -0.329108
9.81212 0.73383 0.36674 -0.061063 -0.020535 0.020360
6.81711 10.05117 9.55281 -0.001560 -0.011650 0.032291
9.31217 0.15185 3.23837 0.018657 0.021612 0.032120
1.19703 3.95966 0.10975 0.584354 -0.125895 -0.296609
9.30651 10.01968 7.87914 -0.005916 -0.015267 -0.022395
4.04841 5.54109 3.63096 -0.427055 -0.451291 0.278091
7.18762 9.40825 5.28734 0.073124 0.043818 -0.014156
9.35503 5.65677 1.77528 -0.198411 -0.050141 0.099616
8.63515 8.20705 0.47093 0.156536 -0.129411 0.064290
3.20599 10.10210 5.75037 -0.037697 0.153691 -0.053874
1.30638 4.66965 4.19661 0.727782 -1.140374 1.210739
1.21040 8.32990 7.37986 -0.027085 0.067993 -0.098588
7.77045 2.02430 1.63282 -0.339632 0.052089 0.276641
0.76264 0.86538 5.93546 -0.195550 -0.111615 -0.233373
2.83259 2.76130 5.52933 -0.178189 0.564783 -2.379561
3.76128 4.93351 4.91841 -1.263329 0.708730 0.127550
2.53977 4.09235 4.82895 0.987744 -1.318968 1.262159
9.05663 9.14619 0.39272 -0.002782 -0.005359 -0.020922
3.18890 9.22276 5.23757 -0.044136 -0.144077 -0.085418
1.99532 7.96891 6.82788 -0.009455 0.019793 0.084360
7.73861 2.69996 0.85433 -0.054007 -0.016892 0.112374
0.10369 1.64269 6.00102 0.006090 0.016002 0.066265
7.00014 9.70745 8.52467 -0.006154 0.014365 0.027771
9.35302 0.89385 4.06663 0.040649 0.007579 0.039717
0.86591 4.53819 9.40096 0.348525 0.194580 0.176596
8.44331 0.41330 7.49616 -0.008444 0.007210 -0.003463
4.49213 6.52164 3.81528 0.077323 -0.296220 -0.496279
7.56595 9.57939 6.29810 0.010895 0.006857 -0.014263
0.04833 5.06290 2.12369 0.111624 0.127280 -0.160517
7.68074 0.50084 9.83619 -0.005968 -0.011403 -0.016145
0.19940 9.96166 3.23795 0.001579 -0.046231 -0.014968
0.27641 3.73619 0.69022 0.716076 0.554897 0.294036
8.95763 9.15980 8.45525 -0.002641 -0.007101 0.006946
3.09814 5.69370 3.08562 0.085853 0.054663 -0.588186
6.70921 0.17020 4.94778 -0.022607 0.015409 0.009046
8.76830 5.02416 1.08609 0.027579 0.001019 -0.015543
3.63269 5.67072 5.63167 0.074887 -0.296298 -0.105472
0.88789 3.91142 3.58507 0.162238 0.519383 0.345973
3.88171 2.66258 5.52590 -1.080934 0.410823 0.149347
-----------------------------------------------------------------------------------
total drift: -0.014597 -0.057815 -0.027891
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -626.2132064015 eV
energy without entropy= -626.1630082095 energy(sigma->0) = -626.19647367
d Force = 0.4157594E-01[ 0.157E-01, 0.675E-01] d Energy = 0.4228643E-01-0.710E-03
d Force = 0.2843900E+01[ 0.264E+01, 0.305E+01] d Ewald = 0.2847156E+01-0.326E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.2399965E+00 (-0.3326141E+02)
number of electron 378.9999972 magnetization
augmentation part 18.6291286 magnetization
free energy = -0.625973218993E+03 energy without entropy= -0.625918856705E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 2) ---------------------------------------
eigenvalue-minimisations : 4434
total energy-change (2. order) :-0.7560327E+00 (-0.1071672E+01)
number of electron 378.9999971 magnetization
augmentation part 18.6638991 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8986
0.8986
free energy = -0.626729251736E+03 energy without entropy= -0.626674698966E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 3) ---------------------------------------
eigenvalue-minimisations : 4461
total energy-change (2. order) : 0.1992326E+00 (-0.4417434E-01)
number of electron 378.9999971 magnetization
augmentation part 18.6291520 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2863
1.0659 1.5067
free energy = -0.626530019118E+03 energy without entropy= -0.626475565357E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 4) ---------------------------------------
eigenvalue-minimisations : 4443
total energy-change (2. order) : 0.5038018E-01 (-0.3688914E-01)
number of electron 378.9999971 magnetization
augmentation part 18.6141572 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2516
1.7918 0.9816 0.9816
free energy = -0.626479638938E+03 energy without entropy= -0.626425210050E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 5) ---------------------------------------
eigenvalue-minimisations : 4785
total energy-change (2. order) : 0.4126319E-02 (-0.5848003E-02)
number of electron 378.9999971 magnetization
augmentation part 18.6152269 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2978
2.3447 1.0433 1.0433 0.7598
free energy = -0.626475512619E+03 energy without entropy= -0.626421104499E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 6) ---------------------------------------
eigenvalue-minimisations : 4461
total energy-change (2. order) : 0.1364666E-03 (-0.1642684E-02)
number of electron 378.9999971 magnetization
augmentation part 18.6140967 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2739
2.4243 0.9153 0.9153 1.0572 1.0572
free energy = -0.626475376153E+03 energy without entropy= -0.626420966499E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 7) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.4573793E-03 (-0.1426902E-03)
number of electron 378.9999971 magnetization
augmentation part 18.6158461 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3563
2.6236 1.4741 1.0486 1.0486 1.1861 0.7568
free energy = -0.626474918773E+03 energy without entropy= -0.626420499438E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 8) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.1827924E-03 (-0.1203617E-03)
number of electron 378.9999971 magnetization
augmentation part 18.6159341 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3322
2.6163 1.6686 0.9986 0.9986 1.2307 0.9063 0.9063
free energy = -0.626474735981E+03 energy without entropy= -0.626420311386E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 9) ---------------------------------------
eigenvalue-minimisations : 4722
total energy-change (2. order) : 0.2300285E-04 (-0.3062100E-04)
number of electron 378.9999971 magnetization
augmentation part 18.6160795 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3014
2.6627 1.9649 1.0160 1.0160 1.0444 1.0444 0.9599 0.7027
free energy = -0.626474712978E+03 energy without entropy= -0.626420290451E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 10) ---------------------------------------
eigenvalue-minimisations : 4425
total energy-change (2. order) : 0.9930303E-05 (-0.1300481E-04)
number of electron 378.9999971 magnetization
augmentation part 18.6160267 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3354
2.8100 2.0589 1.2655 1.0174 1.0174 0.8314 0.9930 1.0126 1.0126
free energy = -0.626474703048E+03 energy without entropy= -0.626420280602E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 11) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.4032994E-05 (-0.1257202E-05)
number of electron 378.9999971 magnetization
augmentation part 18.6160267 magnetization
free energy = -0.626474699015E+03 energy without entropy= -0.626420276449E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -87.0896 2 -84.8505 3 -87.5599 4 -85.9533 5 -86.4846
6 -86.5277 7 -86.2334 8 -86.0961 9 -86.6909 10 -86.6002
11 -87.1352 12 -86.3539 13 -86.5540 14 -85.8728 15 -87.0330
16 -86.4537 17 -86.1814 18 -86.8470 19 -85.9097 20 -86.7558
21 -85.7992 22 -87.0637 23 -86.6717 24 -86.6394 25 -86.2125
26 -73.0880 27 -73.8984 28 -71.8191 29 -72.6473 30 -72.4933
31 -72.9905 32 -73.1601 33 -72.7254 34 -73.1615 35 -73.0300
36 -72.6503 37 -72.4867 38 -72.7565 39 -73.0953 40 -72.6051
41 -72.6179 42 -72.7902 43 -72.0704 44 -72.6387 45 -72.6434
46 -72.6101 47 -72.8104 48 -73.0012 49 -73.2266 50 -72.1812
51 -72.5844 52 -72.9713 53 -72.6393 54 -72.5038 55 -72.6478
56 -72.9700 57 -50.1148 58 -50.1368 59 -50.6035 60 -49.9671
61 -50.3692 62 -49.9090 63 -50.1201 64 -64.7821 65 -65.0916
66 -64.5500 67 -64.7513 68 -65.3118 69 -64.5749 70 -65.3489
71 -64.3780 72 -29.1258 73 -35.6264 74 -36.0486 75 -35.7746
76 -36.0181 77 -35.6042 78 -34.5804 79 -34.4837 80 -34.2005
81 -34.4501 82 -33.6131 83 -34.4298 84 -34.2142 85 -34.4692
86 -34.3554 87 -34.3279 88 -34.2695 89 -33.2707 90 -34.2322
91 -34.1673 92 -35.8425 93 -35.3963 94 -36.0354
E-fermi : 4.2017 XC(G=0): -9.0719 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.3956 2.00000
2 -18.2583 2.00000
3 -18.0207 2.00000
4 -17.7954 2.00000
5 -17.7103 2.00000
6 -17.6864 2.00000
7 -17.5367 2.00000
8 -17.5144 2.00000
9 -17.3628 2.00000
10 -17.2998 2.00000
11 -17.2090 2.00000
12 -17.1573 2.00000
13 -17.0657 2.00000
14 -16.9841 2.00000
15 -16.9160 2.00000
16 -16.8590 2.00000
17 -16.8266 2.00000
18 -16.7609 2.00000
19 -16.6941 2.00000
20 -16.6274 2.00000
21 -16.6196 2.00000
22 -16.5481 2.00000
23 -16.4522 2.00000
24 -16.4286 2.00000
25 -16.4086 2.00000
26 -16.2999 2.00000
27 -16.2378 2.00000
28 -16.2078 2.00000
29 -16.1610 2.00000
30 -15.7976 2.00000
31 -15.0814 2.00000
32 -14.3958 2.00000
33 -13.6827 2.00000
34 -13.2445 2.00000
35 -13.1522 2.00000
36 -12.9343 2.00000
37 -12.9226 2.00000
38 -12.6465 2.00000
39 -12.6414 2.00000
40 -10.0616 2.00000
41 -9.9898 2.00000
42 -9.5197 2.00000
43 -9.5097 2.00000
44 -9.2665 2.00000
45 -8.9731 2.00000
46 -8.0029 2.00000
47 -7.7175 2.00000
48 -7.2754 2.00000
49 -7.1287 2.00000
50 -6.9840 2.00000
51 -6.8193 2.00000
52 -6.6532 2.00000
53 -6.5833 2.00000
54 -6.4270 2.00000
55 -6.3345 2.00000
56 -6.2449 2.00000
57 -6.0601 2.00000
58 -5.8441 2.00000
59 -5.7446 2.00000
60 -5.6053 2.00000
61 -5.5459 2.00000
62 -5.3480 2.00000
63 -5.1560 2.00000
64 -5.0223 2.00000
65 -4.8817 2.00000
66 -4.8518 2.00000
67 -4.8125 2.00000
68 -4.6866 2.00000
69 -4.6408 2.00000
70 -4.5473 2.00000
71 -4.4774 2.00000
72 -4.3393 2.00000
73 -4.3272 2.00000
74 -4.2477 2.00000
75 -4.1230 2.00000
76 -4.0769 2.00000
77 -4.0118 2.00000
78 -4.0001 2.00000
79 -3.8779 2.00000
80 -3.8682 2.00000
81 -3.7728 2.00000
82 -3.7144 2.00000
83 -3.6482 2.00000
84 -3.6116 2.00000
85 -3.5434 2.00000
86 -3.4757 2.00000
87 -3.4540 2.00000
88 -3.3830 2.00000
89 -3.3200 2.00000
90 -3.2337 2.00000
91 -3.2199 2.00000
92 -3.1562 2.00000
93 -3.0745 2.00000
94 -2.9694 2.00000
95 -2.8923 2.00000
96 -2.8427 2.00000
97 -2.7980 2.00000
98 -2.6939 2.00000
99 -2.6679 2.00000
100 -2.6107 2.00000
101 -2.5952 2.00000
102 -2.5421 2.00000
103 -2.4401 2.00000
104 -2.3613 2.00000
105 -2.2993 2.00000
106 -2.2658 2.00000
107 -2.1969 2.00000
108 -2.1376 2.00000
109 -2.1023 2.00000
110 -2.0639 2.00000
111 -2.0402 2.00000
112 -1.9168 2.00000
113 -1.8453 2.00000
114 -1.7947 2.00000
115 -1.7127 2.00000
116 -1.6917 2.00000
117 -1.6782 2.00000
118 -1.6332 2.00000
119 -1.5902 2.00000
120 -1.5320 2.00000
121 -1.5046 2.00000
122 -1.4448 2.00000
123 -1.4043 2.00000
124 -1.3364 2.00000
125 -1.2881 2.00000
126 -1.2600 2.00000
127 -1.2113 2.00000
128 -1.1863 2.00000
129 -1.1411 2.00000
130 -1.1059 2.00000
131 -1.0572 2.00000
132 -1.0124 2.00000
133 -0.9913 2.00000
134 -0.9332 2.00000
135 -0.8657 2.00000
136 -0.8178 2.00000
137 -0.7844 2.00000
138 -0.7701 2.00000
139 -0.7415 2.00000
140 -0.6663 2.00000
141 -0.6257 2.00000
142 -0.5441 2.00000
143 -0.5221 2.00000
144 -0.5135 2.00000
145 -0.4799 2.00000
146 -0.4429 2.00000
147 -0.4201 2.00000
148 -0.3859 2.00000
149 -0.3362 2.00000
150 -0.2775 2.00000
151 -0.2594 2.00000
152 -0.2116 2.00000
153 -0.1627 2.00000
154 -0.1458 2.00000
155 -0.1059 2.00000
156 -0.0213 2.00000
157 0.0290 2.00000
158 0.0669 2.00000
159 0.1413 2.00000
160 0.1628 2.00000
161 0.2035 2.00000
162 0.2127 2.00000
163 0.3012 2.00000
164 0.3272 2.00000
165 0.3764 2.00000
166 0.4398 2.00000
167 0.4683 2.00000
168 0.5231 2.00000
169 0.5545 2.00000
170 0.6615 2.00000
171 0.6931 2.00000
172 0.7474 2.00000
173 0.8244 2.00000
174 0.8661 2.00000
175 1.0135 2.00000
176 1.0744 2.00000
177 1.1354 2.00000
178 1.2370 2.00000
179 1.2970 2.00000
180 1.4463 2.00000
181 1.5697 2.00000
182 1.6466 2.00000
183 1.7159 2.00000
184 1.7402 2.00000
185 1.9466 2.00000
186 2.4638 2.00000
187 2.5170 2.00000
188 3.3954 2.00000
189 3.5817 2.00011
190 4.2128 0.90650
191 4.9588 -0.00000
192 5.4045 -0.00000
193 6.1338 -0.00000
194 6.2635 -0.00000
195 6.7515 -0.00000
196 6.9235 -0.00000
197 7.0581 -0.00000
198 7.1458 -0.00000
199 7.3622 -0.00000
200 7.5014 -0.00000
201 7.5973 -0.00000
202 7.8854 -0.00000
203 8.0453 -0.00000
204 8.0746 -0.00000
205 8.1483 -0.00000
206 8.2340 -0.00000
207 8.2933 -0.00000
208 8.4132 -0.00000
209 8.4713 -0.00000
210 8.5687 -0.00000
211 8.6733 -0.00000
212 8.7697 -0.00000
213 8.7741 -0.00000
214 8.8200 -0.00000
215 8.8933 -0.00000
216 8.9584 -0.00000
217 8.9996 -0.00000
218 9.1193 -0.00000
219 9.1565 -0.00000
220 9.2148 -0.00000
221 9.2922 -0.00000
222 9.3249 -0.00000
223 9.3765 -0.00000
224 9.3821 -0.00000
225 9.4778 -0.00000
226 9.5794 0.00000
227 9.6618 0.00000
228 9.7462 0.00000
229 9.8236 0.00000
230 9.8704 0.00000
231 9.8765 0.00000
232 10.0154 0.00000
233 10.0439 0.00000
234 10.0581 0.00000
235 10.1009 0.00000
236 10.1416 0.00000
237 10.2531 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.3909 2.00000
2 -18.2608 2.00000
3 -18.0181 2.00000
4 -17.8075 2.00000
5 -17.7581 2.00000
6 -17.6207 2.00000
7 -17.5620 2.00000
8 -17.4578 2.00000
9 -17.4253 2.00000
10 -17.2628 2.00000
11 -17.2406 2.00000
12 -17.1327 2.00000
13 -17.0739 2.00000
14 -16.9608 2.00000
15 -16.9231 2.00000
16 -16.8772 2.00000
17 -16.8258 2.00000
18 -16.7510 2.00000
19 -16.6938 2.00000
20 -16.6479 2.00000
21 -16.6370 2.00000
22 -16.5200 2.00000
23 -16.4635 2.00000
24 -16.4360 2.00000
25 -16.3843 2.00000
26 -16.3017 2.00000
27 -16.2468 2.00000
28 -16.1891 2.00000
29 -16.1701 2.00000
30 -15.7988 2.00000
31 -15.0812 2.00000
32 -14.3966 2.00000
33 -13.6818 2.00000
34 -13.2442 2.00000
35 -13.1521 2.00000
36 -12.9350 2.00000
37 -12.9251 2.00000
38 -12.6481 2.00000
39 -12.6401 2.00000
40 -10.0651 2.00000
41 -9.9906 2.00000
42 -9.5262 2.00000
43 -9.5045 2.00000
44 -9.2580 2.00000
45 -8.9783 2.00000
46 -7.9960 2.00000
47 -7.6829 2.00000
48 -7.2639 2.00000
49 -7.0906 2.00000
50 -7.0499 2.00000
51 -6.8429 2.00000
52 -6.6766 2.00000
53 -6.5617 2.00000
54 -6.4036 2.00000
55 -6.3444 2.00000
56 -6.1648 2.00000
57 -6.1386 2.00000
58 -5.8905 2.00000
59 -5.7340 2.00000
60 -5.6273 2.00000
61 -5.5198 2.00000
62 -5.3269 2.00000
63 -5.2562 2.00000
64 -5.0151 2.00000
65 -4.9266 2.00000
66 -4.8904 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
18.838 26.286 0.010 0.019 -0.010 0.018 0.036 -0.019
26.286 36.682 0.013 0.027 -0.014 0.026 0.051 -0.026
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total augmentation occupancy for first ion, spin component: 1
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3.179 -2.292 0.725 4.232 -0.810 -0.212 -1.164 0.287
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0.099 -0.085 -0.777 0.287 -1.833 0.287 -0.098 0.629
------------------------ 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 -4272.64054 -3915.61416 -3750.36598 502.70033 -287.77867 350.86267
Hartree 2577.08908 2649.90002 2843.98105 98.48634 -194.40932 157.42638
E(xc) -1640.76049 -1640.17158 -1640.78003 0.54514 -0.28981 0.85052
Local -3566.94088 -3935.39130 -4326.25708 -560.41084 482.07421 -478.82171
n-local -105.08528 -97.80288 -100.72884 15.63460 -1.02647 -0.44218
augment 90.37515 87.60483 86.31780 -3.54916 -0.74626 -0.95152
Kinetic 6443.16370 6382.24411 6410.30327 -62.66054 2.05613 -38.29386
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.5784030 8.1467078 -0.1521499 -9.2541423 -0.1201878 -9.3696885
in kB 3.9389480 12.4454785 -0.2324348 -14.1372726 -0.1836072 -14.3137890
external PRESSURE = 5.3839972 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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0.350E+02 -.459E+01 -.293E+02 -.383E+02 0.432E+01 0.321E+02 0.431E+01 0.853E+00 -.262E+01 0.473E-03 0.322E-03 -.159E-02
0.102E+02 0.311E+02 -.185E+02 -.121E+02 -.355E+02 0.215E+02 0.182E+01 0.439E+01 -.290E+01 0.109E-02 -.340E-03 -.287E-03
0.462E+02 -.146E+02 0.363E+02 -.501E+02 0.152E+02 -.391E+02 0.431E+01 -.817E+00 0.241E+01 -.116E-02 -.534E-04 -.266E-03
0.362E+01 -.450E+02 0.163E+02 -.605E+01 0.498E+02 -.181E+02 0.242E+01 -.473E+01 0.171E+01 0.440E-03 -.216E-03 0.172E-02
0.203E+02 0.338E+02 0.298E+02 -.232E+02 -.369E+02 -.333E+02 0.284E+01 0.303E+01 0.339E+01 0.126E-02 0.329E-03 -.157E-02
0.170E+02 -.550E+02 -.595E+02 -.177E+02 0.624E+02 0.673E+02 0.428E+00 -.570E+01 -.597E+01 -.854E-03 -.994E-04 0.226E-02
0.282E+02 0.328E+02 0.539E+02 -.309E+02 -.370E+02 -.583E+02 0.266E+01 0.414E+01 0.425E+01 0.552E-04 0.296E-03 0.495E-03
-.486E+02 0.213E+01 -.410E+01 0.565E+02 -.267E+01 0.525E+01 -.735E+01 0.634E+00 -.838E+00 -.306E-03 0.764E-04 0.234E-02
-----------------------------------------------------------------------------------------------
0.518E+02 -.108E+03 -.388E+02 -.249E-12 -.176E-12 -.512E-12 -.519E+02 0.108E+03 0.388E+02 0.144E-01 -.576E-02 0.549E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.12576 6.53880 8.55396 1.575084 0.339622 -0.813681
7.99910 5.42108 8.32778 -0.043625 0.069051 0.016228
3.54550 4.69405 0.09414 1.648288 -0.462315 2.971980
2.12218 8.23973 2.70984 0.259988 -0.005590 0.230565
6.94693 8.42500 0.24793 -0.088392 -0.187510 0.099950
6.28045 5.45220 6.78929 0.036764 0.438049 0.223420
2.19825 1.19355 5.14227 -0.295308 -0.604089 -0.594767
5.45495 4.49661 2.82818 -4.346025 0.776127 -2.771667
5.47892 1.11930 9.41995 -0.039316 0.032104 0.418729
0.17222 4.96083 5.46083 -0.156372 -0.099481 -0.190964
4.42171 0.05894 6.91116 0.181105 -0.065242 -0.221313
2.19285 2.54077 9.86133 0.325128 -2.114407 -0.109125
10.10665 1.13394 8.93824 -0.116584 -0.129980 0.098780
8.59530 8.93535 4.22534 -0.264584 -0.302915 -0.350350
6.09867 1.68456 2.11840 -0.066582 0.508400 0.391410
9.96783 7.10000 0.74446 -0.427582 0.232404 0.378298
8.82008 3.44951 7.34327 -0.176417 0.133739 -0.059546
6.12939 2.57982 6.97817 0.136709 -0.523891 -0.139803
1.52810 2.06312 2.44086 -0.398805 -0.173077 0.112301
5.88258 8.18380 5.42798 -0.124515 -0.063204 -0.239499
0.25631 9.49397 6.52602 -0.228249 -0.155050 -0.054710
5.04619 8.92170 2.55860 0.241621 0.405666 0.470046
0.26510 6.94159 7.85152 -0.144697 -0.235898 -0.634928
8.28520 5.98064 3.26958 -0.375486 -0.251047 -0.100299
9.33998 1.33158 1.84371 -0.322232 -0.041246 0.121001
6.22634 7.46060 9.27979 -0.572872 -0.139974 -0.049983
3.88166 6.07081 9.43355 -1.320324 -0.240389 0.358234
5.06958 4.64528 1.12778 -2.526226 -0.059125 -0.411287
2.04062 0.86181 3.49364 0.267735 0.636950 0.580770
2.42155 1.68352 1.11666 0.122797 0.266992 -0.825315
3.60503 3.29161 9.41692 0.024829 -0.445612 -0.956432
5.53738 4.01457 6.49329 -0.045010 -0.081085 0.052388
6.02980 8.09374 1.57625 0.185304 0.104027 -0.146870
6.24024 6.59598 5.59836 -0.063478 -0.103581 0.235314
4.25438 0.42742 8.50503 0.019391 0.078393 0.217129
5.18612 1.66689 0.77599 -0.348310 -0.099331 -0.812179
8.15064 7.59169 3.39584 -0.097483 0.413292 0.173075
6.03379 2.42829 8.58371 0.001319 -0.145562 0.489165
5.34614 1.31394 6.30981 -0.139746 -0.011092 0.128133
0.49738 6.67503 9.45641 0.208376 -0.219794 -0.091348
1.55946 1.44000 8.78506 0.280935 0.378931 0.354953
5.57388 2.91297 3.12731 0.263788 -1.671720 -0.070281
8.78167 6.85902 7.69845 0.295799 0.008064 -0.014300
1.03731 7.93015 1.50254 -0.135352 -0.041919 -0.229774
7.68528 2.49750 6.55450 0.320935 -0.132665 -0.023192
9.34162 2.55048 8.61963 0.015922 -0.073950 0.131495
6.77974 5.25509 3.04632 4.250568 1.810375 0.861635
4.95237 8.24919 4.06719 0.235666 0.558710 0.010984
5.04411 8.66646 6.79018 -0.094171 0.199059 0.174134
9.80846 8.58442 5.27210 0.147557 -0.045056 0.162729
3.53388 8.85061 1.96116 -0.299810 -0.032447 -0.079399
5.79583 0.22648 2.80084 -0.138544 0.138931 0.073636
0.80079 5.78906 6.74912 0.000553 0.274516 0.138034
9.96893 3.50650 6.16503 -0.117086 0.005669 0.087180
8.96714 5.50157 4.69478 0.236693 -0.304189 0.148751
9.80945 0.73311 0.36819 -0.017547 -0.112904 -0.473475
6.81670 10.05082 9.55445 -0.047555 0.064603 -0.011232
9.31362 0.15404 3.23939 -0.016217 -0.150552 0.061512
1.22801 3.94922 0.09216 -0.053166 1.284935 0.149023
9.30602 10.01912 7.87853 0.049386 0.054002 0.005708
4.03804 5.51515 3.64268 0.474856 -0.290984 -0.287408
7.19031 9.41020 5.28658 0.213387 0.149280 0.062176
9.34699 5.65523 1.77964 0.108884 -0.067020 -0.117286
8.64013 8.20252 0.47332 0.165985 -0.113782 0.010308
3.20520 10.10628 5.74745 -0.027626 0.209067 0.102448
1.33521 4.61470 4.25137 0.778000 -0.565714 1.091334
1.20852 8.33317 7.37518 0.022536 -0.116682 0.138862
7.75585 2.02572 1.64521 -0.067917 0.155099 0.038151
0.75138 0.85792 5.92526 -0.091008 0.204219 -0.028882
2.82601 2.78877 5.41312 -0.126431 -2.759005 0.193003
3.69554 4.97323 4.92826 0.191296 -1.109601 -1.097742
2.59638 4.02544 4.89413 -1.243719 2.869661 -1.309339
9.05642 9.14575 0.39176 -0.010694 -0.097066 -0.014729
3.18698 9.21669 5.23431 -0.073813 0.243427 -0.001488
1.99491 7.96982 6.83177 0.071608 -0.002507 -0.005250
7.73631 2.69950 0.85932 -0.088125 -0.083580 0.242262
0.10435 1.64333 6.00396 -0.107599 0.036996 0.074597
6.99984 9.70817 8.52582 -0.025285 0.020771 0.020654
9.35490 0.89409 4.06848 0.033501 0.034415 -0.004524
0.88255 4.54817 9.40999 0.222183 0.144879 -0.111713
8.44294 0.41364 7.49595 0.004659 -0.000197 -0.003772
4.49569 6.50740 3.79124 -0.188219 -0.581546 -0.271806
7.56645 9.57970 6.29753 0.058294 0.046291 0.006344
0.05366 5.06913 2.11580 0.016108 0.086698 -0.052645
7.68054 0.50023 9.83548 0.004629 0.003234 -0.004521
0.19931 9.95933 3.23728 0.044940 -0.026881 -0.019998
0.30780 3.76238 0.70588 1.077714 0.583768 0.154986
8.95756 9.15955 8.45557 0.000985 0.002768 0.019709
3.09526 5.69845 3.05576 0.476007 -0.235102 -0.383792
6.70817 0.17101 4.94822 -0.014256 0.001095 -0.004059
8.76936 5.02412 1.08562 -0.026252 -0.060048 -0.082492
3.63747 5.65018 5.62080 -0.189443 1.673882 1.808623
0.89667 3.93853 3.60324 -0.002132 -0.135283 -0.126653
3.82530 2.68284 5.53248 0.632370 0.092727 0.313673
-----------------------------------------------------------------------------------
total drift: -0.028760 0.005264 0.024401
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -626.4746990149 eV
energy without entropy= -626.4202764487 energy(sigma->0) = -626.45655816
d Force = 0.3672391E+00[-0.223E+01, 0.297E+01] d Energy = 0.2614926E+00 0.106E+00
d Force =-0.4902922E+02[-0.603E+02,-0.378E+02] d Ewald =-0.4955089E+02 0.522E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.261493 1 .order -0.367239 -2.967160 2.232682
(g-gl).g = 0.395E+01 g.g = 0.353E+01 gl.gl = 0.273E+02
g(Force) = 0.353E+01 g(Stress)= 0.000E+00 ortho =-0.420E+00
gamma = 0.14488
trial = 0.85511
opt step = 0.46203 (harmonic = 0.48795) maximal distance =0.06523332
next E = -626.998132 (d E = -0.78493)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 1) ---------------------------------------
eigenvalue-minimisations : 3798
total energy-change (2. order) :-0.4296570E+00 (-0.7062619E+01)
number of electron 379.0000000 magnetization
augmentation part 18.5798265 magnetization
free energy = -0.626904360047E+03 energy without entropy= -0.626850251558E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 2) ---------------------------------------
eigenvalue-minimisations : 4479
total energy-change (2. order) :-0.1330304E+00 (-0.2086054E+00)
number of electron 378.9999998 magnetization
augmentation part 18.5938336 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8934
0.8934
free energy = -0.627037390476E+03 energy without entropy= -0.626983168342E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 3) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.3780253E-01 (-0.8832024E-02)
number of electron 378.9999998 magnetization
augmentation part 18.5850238 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2677
1.0558 1.4797
free energy = -0.626999587947E+03 energy without entropy= -0.626945352307E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 4) ---------------------------------------
eigenvalue-minimisations : 4425
total energy-change (2. order) : 0.1054166E-01 (-0.7511106E-02)
number of electron 378.9999999 magnetization
augmentation part 18.5800102 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2302
1.7715 0.9596 0.9596
free energy = -0.626989046287E+03 energy without entropy= -0.626934849036E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 5) ---------------------------------------
eigenvalue-minimisations : 4947
total energy-change (2. order) : 0.1005061E-02 (-0.1179783E-02)
number of electron 378.9999999 magnetization
augmentation part 18.5825252 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2986
2.3459 1.0372 1.0372 0.7741
free energy = -0.626988041226E+03 energy without entropy= -0.626933847242E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 6) ---------------------------------------
eigenvalue-minimisations : 4407
total energy-change (2. order) :-0.2469801E-04 (-0.3615571E-03)
number of electron 378.9999999 magnetization
augmentation part 18.5826899 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2945
2.4278 1.0069 1.0069 1.0154 1.0154
free energy = -0.626988065924E+03 energy without entropy= -0.626933887376E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 7) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.1043087E-03 (-0.3797335E-04)
number of electron 378.9999999 magnetization
augmentation part 18.5831788 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3528
2.6026 1.4832 1.0138 1.0138 1.2508 0.7527
free energy = -0.626987961615E+03 energy without entropy= -0.626933791047E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 8) ---------------------------------------
eigenvalue-minimisations : 4497
total energy-change (2. order) : 0.3168158E-04 (-0.2336815E-04)
number of electron 378.9999999 magnetization
augmentation part 18.5832885 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3266
2.5970 1.6342 1.3677 0.9768 0.9768 0.8670 0.8670
free energy = -0.626987929934E+03 energy without entropy= -0.626933770337E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 9) ---------------------------------------
eigenvalue-minimisations : 4371
total energy-change (2. order) : 0.8645718E-05 (-0.4731723E-05)
number of electron 378.9999999 magnetization
augmentation part 18.5832885 magnetization
free energy = -0.626987921288E+03 energy without entropy= -0.626933765211E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -87.0788 2 -84.8634 3 -87.3572 4 -85.9657 5 -86.4857
6 -86.5200 7 -86.1535 8 -86.5801 9 -86.6398 10 -86.6511
11 -87.1304 12 -86.2352 13 -86.5198 14 -85.8528 15 -87.1027
16 -86.4107 17 -86.1888 18 -86.8710 19 -85.9711 20 -86.8071
21 -85.7548 22 -87.1067 23 -86.6098 24 -86.6094 25 -86.2391
26 -73.1160 27 -73.5753 28 -72.3659 29 -72.7186 30 -72.4900
31 -72.7855 32 -73.1274 33 -72.7520 34 -73.1987 35 -72.9964
36 -72.6503 37 -72.4910 38 -72.7048 39 -73.1153 40 -72.4668
41 -72.5723 42 -72.8573 43 -72.0711 44 -72.5906 45 -72.6425
46 -72.5675 47 -72.6996 48 -73.1197 49 -73.2387 50 -72.1517
51 -72.6121 52 -73.0396 53 -72.6641 54 -72.5217 55 -72.6493
56 -72.9498 57 -50.1021 58 -50.1366 59 -50.4032 60 -49.9438
61 -50.6071 62 -49.9217 63 -50.0723 64 -64.7861 65 -65.0688
66 -64.7118 67 -64.6988 68 -65.3415 69 -64.4988 70 -65.1590
71 -64.5285 72 -29.3250 73 -35.6373 74 -36.0774 75 -35.7216
76 -36.0561 77 -35.5443 78 -34.5728 79 -34.4819 80 -33.9611
81 -34.4344 82 -33.9058 83 -34.4254 84 -34.1661 85 -34.4569
86 -34.3596 87 -34.1671 88 -34.2526 89 -33.5749 90 -34.2437
91 -34.1149 92 -35.6105 93 -35.4208 94 -35.6603
E-fermi : 4.1047 XC(G=0): -9.0770 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.3695 2.00000
2 -18.0846 2.00000
3 -17.9356 2.00000
4 -17.7608 2.00000
5 -17.7027 2.00000
6 -17.6344 2.00000
7 -17.5074 2.00000
8 -17.4856 2.00000
9 -17.2942 2.00000
10 -17.2333 2.00000
11 -17.1870 2.00000
12 -17.0930 2.00000
13 -17.0516 2.00000
14 -16.9665 2.00000
15 -16.9013 2.00000
16 -16.8623 2.00000
17 -16.8100 2.00000
18 -16.7699 2.00000
19 -16.6837 2.00000
20 -16.6238 2.00000
21 -16.5826 2.00000
22 -16.5227 2.00000
23 -16.4366 2.00000
24 -16.4210 2.00000
25 -16.3625 2.00000
26 -16.2888 2.00000
27 -16.2286 2.00000
28 -16.1992 2.00000
29 -16.1400 2.00000
30 -15.7867 2.00000
31 -15.7809 2.00000
32 -14.2968 2.00000
33 -13.6346 2.00000
34 -13.1796 2.00000
35 -13.0480 2.00000
36 -12.9454 2.00000
37 -12.8739 2.00000
38 -12.7250 2.00000
39 -12.5618 2.00000
40 -10.0492 2.00000
41 -9.9878 2.00000
42 -9.5094 2.00000
43 -9.4345 2.00000
44 -9.2454 2.00000
45 -8.7275 2.00000
46 -8.2194 2.00000
47 -7.7188 2.00000
48 -7.2688 2.00000
49 -7.0322 2.00000
50 -6.9700 2.00000
51 -6.8194 2.00000
52 -6.6130 2.00000
53 -6.5387 2.00000
54 -6.4419 2.00000
55 -6.3016 2.00000
56 -6.1937 2.00000
57 -6.0351 2.00000
58 -5.8467 2.00000
59 -5.7007 2.00000
60 -5.5313 2.00000
61 -5.5189 2.00000
62 -5.2990 2.00000
63 -5.1677 2.00000
64 -4.9776 2.00000
65 -4.8626 2.00000
66 -4.8175 2.00000
67 -4.8103 2.00000
68 -4.6742 2.00000
69 -4.5995 2.00000
70 -4.5313 2.00000
71 -4.4852 2.00000
72 -4.3095 2.00000
73 -4.2872 2.00000
74 -4.2294 2.00000
75 -4.1505 2.00000
76 -4.0697 2.00000
77 -4.0080 2.00000
78 -3.9276 2.00000
79 -3.8420 2.00000
80 -3.8005 2.00000
81 -3.7642 2.00000
82 -3.6814 2.00000
83 -3.6287 2.00000
84 -3.5846 2.00000
85 -3.5369 2.00000
86 -3.4685 2.00000
87 -3.4252 2.00000
88 -3.3594 2.00000
89 -3.3088 2.00000
90 -3.2622 2.00000
91 -3.1907 2.00000
92 -3.1116 2.00000
93 -3.0520 2.00000
94 -2.9495 2.00000
95 -2.8860 2.00000
96 -2.8417 2.00000
97 -2.7981 2.00000
98 -2.7152 2.00000
99 -2.6581 2.00000
100 -2.5985 2.00000
101 -2.5805 2.00000
102 -2.5528 2.00000
103 -2.4161 2.00000
104 -2.3451 2.00000
105 -2.3075 2.00000
106 -2.2233 2.00000
107 -2.1739 2.00000
108 -2.1454 2.00000
109 -2.0760 2.00000
110 -2.0611 2.00000
111 -1.9846 2.00000
112 -1.9041 2.00000
113 -1.8407 2.00000
114 -1.7683 2.00000
115 -1.7157 2.00000
116 -1.6727 2.00000
117 -1.6655 2.00000
118 -1.6460 2.00000
119 -1.5946 2.00000
120 -1.4932 2.00000
121 -1.4832 2.00000
122 -1.4310 2.00000
123 -1.4031 2.00000
124 -1.3531 2.00000
125 -1.2969 2.00000
126 -1.2534 2.00000
127 -1.2002 2.00000
128 -1.1661 2.00000
129 -1.1402 2.00000
130 -1.0881 2.00000
131 -1.0424 2.00000
132 -1.0201 2.00000
133 -0.9813 2.00000
134 -0.9183 2.00000
135 -0.8767 2.00000
136 -0.8058 2.00000
137 -0.7834 2.00000
138 -0.7600 2.00000
139 -0.7253 2.00000
140 -0.6532 2.00000
141 -0.6072 2.00000
142 -0.5491 2.00000
143 -0.5120 2.00000
144 -0.5003 2.00000
145 -0.4816 2.00000
146 -0.4278 2.00000
147 -0.4177 2.00000
148 -0.3630 2.00000
149 -0.3354 2.00000
150 -0.3144 2.00000
151 -0.2469 2.00000
152 -0.2087 2.00000
153 -0.1508 2.00000
154 -0.1211 2.00000
155 -0.0892 2.00000
156 -0.0217 2.00000
157 0.0247 2.00000
158 0.0399 2.00000
159 0.1549 2.00000
160 0.1792 2.00000
161 0.2060 2.00000
162 0.2245 2.00000
163 0.3165 2.00000
164 0.3598 2.00000
165 0.3879 2.00000
166 0.4074 2.00000
167 0.5084 2.00000
168 0.5585 2.00000
169 0.6064 2.00000
170 0.6387 2.00000
171 0.6811 2.00000
172 0.7408 2.00000
173 0.7869 2.00000
174 0.8418 2.00000
175 0.9385 2.00000
176 0.9649 2.00000
177 1.0822 2.00000
178 1.1930 2.00000
179 1.2789 2.00000
180 1.3931 2.00000
181 1.5778 2.00000
182 1.6208 2.00000
183 1.7459 2.00000
184 1.8693 2.00000
185 2.0053 2.00000
186 2.4552 2.00000
187 2.4968 2.00000
188 3.1823 2.00000
189 3.5594 2.00079
190 4.1146 0.91668
191 5.0065 -0.00000
192 5.4089 -0.00000
193 6.1322 -0.00000
194 6.2427 -0.00000
195 6.6822 -0.00000
196 6.8071 -0.00000
197 7.0487 -0.00000
198 7.1104 -0.00000
199 7.3096 -0.00000
200 7.4647 -0.00000
201 7.5622 -0.00000
202 7.8956 -0.00000
203 8.0493 -0.00000
204 8.0893 -0.00000
205 8.1662 -0.00000
206 8.2561 -0.00000
207 8.3039 -0.00000
208 8.4228 -0.00000
209 8.4956 -0.00000
210 8.5632 -0.00000
211 8.6727 -0.00000
212 8.7448 -0.00000
213 8.8069 -0.00000
214 8.8419 -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 -4278.77481 -3966.37816 -3719.02607 485.14471 -287.44512 382.84400
Hartree 2570.07619 2629.25558 2849.91054 92.94171 -200.99846 167.12235
E(xc) -1639.85556 -1639.26373 -1639.87728 0.56166 -0.32064 0.79127
Local -3553.42751 -3869.25766 -4361.17539 -539.17938 489.35567 -519.40844
n-local -105.21224 -98.47572 -98.97405 14.68585 -0.06093 1.32914
augment 90.46264 87.65802 86.14839 -3.46821 -0.76504 -1.09749
Kinetic 6439.09374 6379.64991 6402.26260 -61.41525 0.98658 -39.77010
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.2598711 0.5659048 -3.3535979 -10.7288946 0.7520691 -8.1892672
in kB -0.3969972 0.8645157 -5.1231898 -16.3902070 1.1489131 -12.5104951
external PRESSURE = -1.5518904 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.175E+02 0.637E+02 0.300E+02 -.177E+02 -.697E+02 -.336E+02 0.103E+00 0.608E+01 0.359E+01 0.131E-02 -.115E-03 -.195E-02
-.613E+02 0.280E+02 0.265E+02 0.668E+02 -.304E+02 -.302E+02 -.544E+01 0.238E+01 0.365E+01 0.414E-03 0.341E-03 -.213E-02
-.103E+02 -.578E+02 0.392E+02 0.101E+02 0.622E+02 -.442E+02 0.123E+00 -.448E+01 0.518E+01 -.138E-02 0.109E-03 0.177E-02
0.362E+02 -.362E+02 0.846E+01 -.407E+02 0.417E+02 -.793E+01 0.440E+01 -.553E+01 -.455E+00 -.459E-03 -.393E-03 -.182E-02
-.848E+01 0.167E+02 0.396E+02 0.939E+01 -.184E+02 -.446E+02 -.923E+00 0.169E+01 0.499E+01 -.630E-03 0.134E-03 0.296E-03
0.607E+01 -.426E+02 -.229E+02 -.579E+01 0.460E+02 0.268E+02 -.240E+00 -.339E+01 -.386E+01 -.109E-02 0.881E-04 -.101E-02
0.876E+01 -.228E+02 0.243E+02 -.103E+02 0.260E+02 -.286E+02 0.183E+01 -.308E+01 0.434E+01 -.777E-03 -.709E-03 0.155E-02
0.317E+02 -.126E+02 0.172E+02 -.360E+02 0.154E+02 -.191E+02 0.427E+01 -.281E+01 0.191E+01 -.109E-02 -.236E-03 -.652E-03
0.682E+01 -.240E+02 0.409E+01 -.462E+01 0.287E+02 -.356E+01 -.227E+01 -.514E+01 -.901E+00 0.976E-03 0.756E-03 -.765E-03
-.154E+02 -.869E+01 -.375E+02 0.174E+02 0.957E+01 0.425E+02 -.191E+01 -.852E+00 -.502E+01 -.990E-03 -.238E-04 -.145E-02
-.372E+02 0.276E+02 -.767E+01 0.415E+02 -.303E+02 0.925E+01 -.430E+01 0.288E+01 -.168E+01 -.938E-03 -.646E-04 0.133E-02
-.291E+02 -.219E+02 -.104E+02 0.334E+02 0.250E+02 0.118E+02 -.432E+01 -.306E+01 -.144E+01 -.103E-02 0.259E-03 0.160E-02
-.352E+02 0.163E+02 0.737E+01 0.403E+02 -.180E+02 -.730E+01 -.505E+01 0.165E+01 -.843E-01 -.273E-03 -.138E-04 -.472E-04
0.352E+02 -.424E+01 -.290E+02 -.387E+02 0.387E+01 0.318E+02 0.437E+01 0.940E+00 -.259E+01 -.806E-03 -.531E-03 0.175E-02
0.102E+02 0.311E+02 -.185E+02 -.120E+02 -.355E+02 0.214E+02 0.182E+01 0.439E+01 -.290E+01 -.128E-02 0.430E-03 0.137E-03
0.470E+02 -.143E+02 0.360E+02 -.512E+02 0.150E+02 -.389E+02 0.451E+01 -.782E+00 0.242E+01 0.116E-02 0.353E-03 0.363E-03
0.355E+01 -.450E+02 0.163E+02 -.597E+01 0.498E+02 -.180E+02 0.241E+01 -.474E+01 0.171E+01 -.731E-03 0.249E-03 -.192E-02
0.207E+02 0.338E+02 0.296E+02 -.235E+02 -.369E+02 -.330E+02 0.284E+01 0.302E+01 0.337E+01 -.172E-02 -.257E-03 0.181E-02
0.191E+02 -.533E+02 -.572E+02 -.198E+02 0.593E+02 0.634E+02 0.620E+00 -.524E+01 -.537E+01 0.961E-03 0.918E-03 -.246E-02
0.272E+02 0.339E+02 0.516E+02 -.296E+02 -.379E+02 -.554E+02 0.249E+01 0.417E+01 0.396E+01 0.138E-03 0.619E-04 -.113E-03
-.462E+02 0.124E+01 0.112E+00 0.531E+02 -.156E+01 0.513E+00 -.699E+01 0.576E+00 -.417E+00 0.221E-02 -.338E-03 -.275E-02
-----------------------------------------------------------------------------------------------
0.492E+02 -.107E+03 -.307E+02 0.639E-13 -.115E-12 -.201E-12 -.492E+02 0.107E+03 0.307E+02 -.112E-01 -.264E-02 -.180E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.14476 6.54670 8.53707 0.372833 -0.040910 -0.037809
8.00065 5.41897 8.32732 -0.055599 0.082057 0.009197
3.61306 4.68992 0.14003 0.445954 -0.194690 1.364674
2.12576 8.24190 2.71061 0.081291 -0.035654 0.110337
6.94624 8.42515 0.24917 -0.053239 -0.107945 0.023075
6.27744 5.45725 6.79075 0.084677 0.160354 0.130744
2.20030 1.18152 5.12679 -0.217189 -0.111250 -0.042529
5.39945 4.50311 2.81851 -1.098256 0.454221 -2.257211
5.47972 1.11702 9.41727 -0.041932 0.081627 0.318659
0.16676 4.96456 5.46986 0.045507 -0.143831 -0.284541
4.42342 0.06070 6.90836 0.077869 -0.073975 -0.047753
2.19276 2.52477 9.86069 0.188444 -0.788266 -0.057621
10.10342 1.13127 8.94005 0.011013 -0.012501 0.021839
8.59299 8.93368 4.22281 -0.094722 -0.117861 -0.137041
6.10688 1.67484 2.12042 -0.207337 0.433511 0.079066
9.96064 7.10349 0.74593 -0.098124 0.066792 0.164958
8.82001 3.44949 7.34224 -0.091251 0.078245 0.003215
6.12297 2.58323 6.97076 0.205581 -0.384036 0.111365
1.53388 2.07039 2.44888 -0.348461 -0.239546 -0.112456
5.87862 8.17828 5.42180 0.003187 0.088058 -0.001831
0.25709 9.49556 6.52543 -0.153046 -0.126832 -0.016949
5.04706 8.91745 2.56365 0.121147 0.312506 0.155631
0.26142 6.94248 7.84861 -0.017046 -0.162507 -0.310719
8.28681 5.98035 3.27058 -0.221012 -0.104326 -0.049914
9.34753 1.33921 1.84956 -0.319973 -0.177514 -0.056853
6.23271 7.45938 9.27956 -0.442047 -0.047242 -0.021649
3.86977 6.08334 9.43883 -0.429717 -0.284446 -0.047262
5.04161 4.65258 1.08882 -1.505966 -0.246780 0.969092
2.03210 0.84816 3.48457 0.333778 0.627114 0.553619
2.41857 1.68842 1.11518 0.122256 0.056200 -0.442177
3.60205 3.29960 9.42858 0.012186 -0.493945 -0.823716
5.52687 4.02104 6.48270 0.174834 -0.182854 0.225208
6.03066 8.09317 1.57460 0.087107 0.071752 -0.045190
6.24248 6.59376 5.59724 -0.080622 -0.016253 0.145251
4.25427 0.42836 8.50646 0.008789 0.017200 0.075109
5.18390 1.66527 0.76840 -0.119391 -0.029753 -0.265982
8.15343 7.59916 3.39751 -0.118692 0.021561 0.051073
6.03306 2.42925 8.58519 0.022603 -0.095434 0.204984
5.34491 1.31265 6.30942 -0.054157 0.028175 0.073544
0.50300 6.67420 9.45457 -0.001410 -0.100285 0.005678
1.55802 1.44240 8.78217 0.185436 0.157721 0.261888
5.58683 2.88291 3.15278 -0.110448 -0.075488 -0.529205
8.77932 6.85994 7.69944 0.225565 -0.012270 -0.028119
1.03838 7.92825 1.50149 -0.100391 0.011769 -0.110103
7.68524 2.50021 6.55620 0.171500 -0.130331 -0.053691
9.34386 2.55071 8.61970 -0.041023 -0.047832 0.066828
6.79198 5.26885 3.05000 1.735960 0.475933 0.360382
4.94767 8.23716 4.06383 0.226183 0.549136 0.075524
5.04330 8.66624 6.79111 -0.035051 0.116300 0.074038
9.80985 8.58505 5.27309 0.054995 -0.038262 0.072150
3.53230 8.85075 1.96122 -0.149517 -0.024782 -0.043242
5.79363 0.21508 2.79946 -0.032086 0.324118 0.075099
0.79920 5.79095 6.75639 0.029518 0.121416 -0.070514
9.97190 3.50550 6.16269 -0.120465 0.030604 0.086297
8.97597 5.49924 4.70046 -0.080566 -0.109702 -0.065646
9.81068 0.73344 0.36753 -0.037960 -0.069485 -0.251007
6.81689 10.05098 9.55370 -0.026706 0.027901 0.006877
9.31296 0.15304 3.23892 -0.001463 -0.073965 0.048900
1.21377 3.95402 0.10025 0.282302 0.595867 -0.063514
9.30625 10.01938 7.87881 0.024408 0.022119 -0.006450
4.04281 5.52707 3.63730 0.094113 -0.399996 -0.050738
7.18908 9.40930 5.28693 0.148233 0.098729 0.028683
9.35068 5.65594 1.77763 -0.033700 -0.059144 -0.015726
8.63784 8.20461 0.47222 0.162066 -0.123268 0.033569
3.20556 10.10436 5.74879 -0.031047 0.179530 0.030581
1.32195 4.63996 4.22620 0.771971 -0.827052 1.152447
1.20938 8.33167 7.37733 0.000076 -0.032738 0.031588
7.76256 2.02507 1.63951 -0.195770 0.107884 0.146669
0.75655 0.86135 5.92995 -0.142164 0.052756 -0.117737
2.82903 2.77614 5.46654 -0.277368 -0.680764 -1.146890
3.72576 4.95497 4.92373 -0.407274 -0.192204 -0.416180
2.57036 4.05620 4.86417 -0.139041 0.377041 0.062970
9.05652 9.14595 0.39220 -0.007093 -0.054320 -0.017499
3.18787 9.21948 5.23581 -0.059796 0.068990 -0.038402
1.99510 7.96940 6.82998 0.033982 0.007914 0.035434
7.73737 2.69971 0.85702 -0.071793 -0.053691 0.183130
0.10404 1.64304 6.00261 -0.054286 0.027508 0.071291
6.99998 9.70784 8.52529 -0.016134 0.017906 0.023484
9.35404 0.89398 4.06763 0.037049 0.022100 0.015391
0.87490 4.54358 9.40584 0.287824 0.170046 0.021395
8.44311 0.41349 7.49605 -0.000927 0.002612 -0.003808
4.49405 6.51395 3.80229 -0.069043 -0.455118 -0.376679
7.56622 9.57956 6.29779 0.036657 0.028236 -0.003114
0.05121 5.06627 2.11943 0.060630 0.105180 -0.102013
7.68063 0.50051 9.83581 -0.000192 -0.003699 -0.009310
0.19935 9.96040 3.23759 0.025698 -0.035376 -0.017605
0.29337 3.75034 0.69868 0.914530 0.573402 0.224629
8.95759 9.15966 8.45542 -0.000672 -0.001142 0.014070
3.09658 5.69626 3.06949 0.306303 -0.104912 -0.479173
6.70865 0.17064 4.94802 -0.018106 0.007603 0.001618
8.76887 5.02414 1.08584 -0.001180 -0.032566 -0.050754
3.63527 5.65962 5.62580 -0.105892 0.688416 0.819998
0.89263 3.92607 3.59489 0.070865 0.153126 0.099652
3.85123 2.67352 5.52945 -0.148573 0.255502 0.205425
-----------------------------------------------------------------------------------
total drift: -0.036860 -0.022046 -0.000927
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -626.9879212878 eV
energy without entropy= -626.9337652111 energy(sigma->0) = -626.96986926
d Force = 0.5108119E+00[-0.470E-02, 0.103E+01] d Energy = 0.5132223E+00-0.241E-02
d Force = 0.2551424E+02[ 0.233E+02, 0.277E+02] d Ewald = 0.2555852E+02-0.443E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.2798392E+00 (-0.1799409E+02)
number of electron 378.9999900 magnetization
augmentation part 18.6277452 magnetization
free energy = -0.627267769141E+03 energy without entropy= -0.627213150732E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 2) ---------------------------------------
eigenvalue-minimisations : 4443
total energy-change (2. order) :-0.3488487E+00 (-0.4373806E+00)
number of electron 378.9999901 magnetization
augmentation part 18.6485099 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9111
0.9111
free energy = -0.627616617887E+03 energy without entropy= -0.627561997396E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 3) ---------------------------------------
eigenvalue-minimisations : 4515
total energy-change (2. order) : 0.5551161E-01 (-0.1123616E-01)
number of electron 378.9999901 magnetization
augmentation part 18.6283103 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3620
1.0544 1.6696
free energy = -0.627561106275E+03 energy without entropy= -0.627506527681E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 4) ---------------------------------------
eigenvalue-minimisations : 4407
total energy-change (2. order) : 0.1563026E-01 (-0.9336652E-02)
number of electron 378.9999901 magnetization
augmentation part 18.6241105 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2383
1.7773 0.9688 0.9688
free energy = -0.627545476013E+03 energy without entropy= -0.627490915380E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 5) ---------------------------------------
eigenvalue-minimisations : 4578
total energy-change (2. order) :-0.3025756E-03 (-0.1694821E-02)
number of electron 378.9999901 magnetization
augmentation part 18.6239087 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2724
2.1871 0.8299 1.0363 1.0363
free energy = -0.627545778589E+03 energy without entropy= -0.627491213327E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 6) ---------------------------------------
eigenvalue-minimisations : 4398
total energy-change (2. order) :-0.1853904E-03 (-0.3245308E-03)
number of electron 378.9999901 magnetization
augmentation part 18.6220856 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2813
2.2318 0.9945 0.9945 1.0928 1.0928
free energy = -0.627545963979E+03 energy without entropy= -0.627491397061E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 7) ---------------------------------------
eigenvalue-minimisations : 4443
total energy-change (2. order) : 0.7514664E-04 (-0.4026479E-04)
number of electron 378.9999901 magnetization
augmentation part 18.6235403 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3468
2.4993 1.0609 1.0609 1.3363 1.3363 0.7872
free energy = -0.627545888832E+03 energy without entropy= -0.627491317934E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 8) ---------------------------------------
eigenvalue-minimisations : 4560
total energy-change (2. order) : 0.5303154E-05 (-0.1748844E-04)
number of electron 378.9999901 magnetization
augmentation part 18.6237603 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3184
2.5503 1.4532 1.4532 0.9910 0.9910 0.8949 0.8949
free energy = -0.627545883529E+03 energy without entropy= -0.627491311011E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 9) ---------------------------------------
eigenvalue-minimisations : 4092
total energy-change (2. order) : 0.1927376E-05 (-0.3707401E-05)
number of electron 378.9999901 magnetization
augmentation part 18.6237603 magnetization
free energy = -0.627545881602E+03 energy without entropy= -0.627491309666E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -87.0691 2 -84.8774 3 -87.5927 4 -85.9884 5 -86.5464
6 -86.5028 7 -86.0243 8 -86.6496 9 -86.6002 10 -86.6129
11 -87.0775 12 -86.1747 13 -86.5430 14 -85.8410 15 -87.0623
16 -86.3255 17 -86.1819 18 -86.8137 19 -86.0045 20 -86.8085
21 -85.7294 22 -87.1749 23 -86.5386 24 -86.3563 25 -86.2799
26 -73.2113 27 -73.6116 28 -72.9318 29 -72.6978 30 -72.5354
31 -72.6509 32 -73.0416 33 -72.8139 34 -73.1821 35 -72.9085
36 -72.7289 37 -72.4246 38 -72.6884 39 -73.0866 40 -72.3572
41 -72.6349 42 -72.8847 43 -72.0652 44 -72.5742 45 -72.6366
46 -72.5708 47 -72.6563 48 -73.1335 49 -73.2433 50 -72.1375
51 -72.6322 52 -73.0388 53 -72.5873 54 -72.4818 55 -72.5804
56 -72.9877 57 -50.1017 58 -50.1665 59 -50.5126 60 -49.9323
61 -50.6677 62 -49.9083 63 -49.9944 64 -64.7822 65 -65.0083
66 -64.6620 67 -64.6548 68 -65.3685 69 -64.4836 70 -65.0995
71 -64.5541 72 -29.0929 73 -35.6335 74 -35.9692 75 -35.6847
76 -36.1405 77 -35.5517 78 -34.5703 79 -34.4819 80 -34.1165
81 -34.4192 82 -33.9451 83 -34.4439 84 -34.1498 85 -34.4578
86 -34.3824 87 -34.2802 88 -34.2268 89 -33.5343 90 -34.2362
91 -34.0798 92 -35.2238 93 -35.3828 94 -35.6631
E-fermi : 4.1706 XC(G=0): -9.0708 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.3530 2.00000
2 -18.0928 2.00000
3 -17.9549 2.00000
4 -17.7995 2.00000
5 -17.7048 2.00000
6 -17.6400 2.00000
7 -17.5588 2.00000
8 -17.4505 2.00000
9 -17.3191 2.00000
10 -17.2207 2.00000
11 -17.2011 2.00000
12 -17.0800 2.00000
13 -17.0500 2.00000
14 -16.9715 2.00000
15 -16.8968 2.00000
16 -16.8494 2.00000
17 -16.7810 2.00000
18 -16.7610 2.00000
19 -16.6922 2.00000
20 -16.6333 2.00000
21 -16.5673 2.00000
22 -16.5307 2.00000
23 -16.4850 2.00000
24 -16.4536 2.00000
25 -16.3914 2.00000
26 -16.3372 2.00000
27 -16.2688 2.00000
28 -16.2358 2.00000
29 -16.1524 2.00000
30 -16.0906 2.00000
31 -15.7531 2.00000
32 -14.3585 2.00000
33 -13.6060 2.00000
34 -13.2429 2.00000
35 -13.0895 2.00000
36 -12.9329 2.00000
37 -12.8343 2.00000
38 -12.7689 2.00000
39 -12.5507 2.00000
40 -10.0416 2.00000
41 -9.9937 2.00000
42 -9.5108 2.00000
43 -9.3926 2.00000
44 -9.2401 2.00000
45 -8.7767 2.00000
46 -8.2500 2.00000
47 -7.7484 2.00000
48 -7.2574 2.00000
49 -7.0610 2.00000
50 -6.9499 2.00000
51 -6.8812 2.00000
52 -6.6078 2.00000
53 -6.5897 2.00000
54 -6.4505 2.00000
55 -6.3189 2.00000
56 -6.2001 2.00000
57 -6.0653 2.00000
58 -5.8455 2.00000
59 -5.6922 2.00000
60 -5.5655 2.00000
61 -5.5499 2.00000
62 -5.2976 2.00000
63 -5.2184 2.00000
64 -5.0025 2.00000
65 -4.8568 2.00000
66 -4.8394 2.00000
67 -4.7792 2.00000
68 -4.6795 2.00000
69 -4.5950 2.00000
70 -4.5411 2.00000
71 -4.5302 2.00000
72 -4.3494 2.00000
73 -4.3241 2.00000
74 -4.2722 2.00000
75 -4.1862 2.00000
76 -4.1177 2.00000
77 -4.0313 2.00000
78 -3.9312 2.00000
79 -3.8383 2.00000
80 -3.8318 2.00000
81 -3.7694 2.00000
82 -3.7261 2.00000
83 -3.6683 2.00000
84 -3.5861 2.00000
85 -3.5584 2.00000
86 -3.4638 2.00000
87 -3.4437 2.00000
88 -3.3577 2.00000
89 -3.3094 2.00000
90 -3.2646 2.00000
91 -3.2100 2.00000
92 -3.1718 2.00000
93 -3.0582 2.00000
94 -2.9386 2.00000
95 -2.8926 2.00000
96 -2.8485 2.00000
97 -2.7908 2.00000
98 -2.7099 2.00000
99 -2.6572 2.00000
100 -2.6174 2.00000
101 -2.5735 2.00000
102 -2.5524 2.00000
103 -2.4471 2.00000
104 -2.3532 2.00000
105 -2.3028 2.00000
106 -2.2550 2.00000
107 -2.2368 2.00000
108 -2.1696 2.00000
109 -2.0707 2.00000
110 -2.0389 2.00000
111 -2.0091 2.00000
112 -1.9764 2.00000
113 -1.8243 2.00000
114 -1.8151 2.00000
115 -1.7178 2.00000
116 -1.7019 2.00000
117 -1.6705 2.00000
118 -1.6284 2.00000
119 -1.6173 2.00000
120 -1.5085 2.00000
121 -1.4857 2.00000
122 -1.4468 2.00000
123 -1.4206 2.00000
124 -1.3594 2.00000
125 -1.3024 2.00000
126 -1.2685 2.00000
127 -1.2031 2.00000
128 -1.1890 2.00000
129 -1.1513 2.00000
130 -1.1255 2.00000
131 -1.0423 2.00000
132 -1.0273 2.00000
133 -0.9795 2.00000
134 -0.9170 2.00000
135 -0.8941 2.00000
136 -0.8377 2.00000
137 -0.8078 2.00000
138 -0.7582 2.00000
139 -0.7408 2.00000
140 -0.6556 2.00000
141 -0.6214 2.00000
142 -0.5908 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
18.835 26.281 0.011 0.018 -0.007 0.020 0.034 -0.014
26.281 36.676 0.015 0.025 -0.010 0.028 0.047 -0.020
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0.018 0.025 -0.002 4.227 0.000 -0.004 7.881 0.001
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0.034 0.047 -0.004 7.881 0.001 -0.007 14.703 0.001
-0.014 -0.020 0.000 0.001 7.893 0.000 0.001 14.726
total augmentation occupancy for first ion, spin component: 1
9.441 -4.847 0.899 3.016 0.408 -0.350 -1.093 -0.140
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3.016 -2.191 0.946 4.170 -0.493 -0.293 -1.140 0.167
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-0.140 0.057 -0.769 0.167 -1.755 0.285 -0.052 0.600
------------------------ 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 -4255.49944 -3988.75233 -3684.48404 474.55393 -271.50021 379.23234
Hartree 2591.50702 2629.49150 2859.78985 84.00508 -185.23569 156.64394
E(xc) -1640.71337 -1640.18603 -1640.90211 0.54262 -0.30393 0.81640
Local -3597.66748 -3850.74217 -4402.07863 -519.04564 455.87340 -501.51133
n-local -106.60627 -100.44588 -97.28545 15.05095 0.23113 1.25895
augment 90.68990 87.99936 86.08587 -3.47446 -0.76567 -1.13328
Kinetic 6443.46629 6386.92266 6404.53008 -61.99030 0.76315 -42.00728
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.5543120 1.6647821 3.0332262 -10.3578061 -0.9378272 -6.7002718
in kB 3.9021451 2.5432371 4.6337676 -15.8233063 -1.4326901 -10.2358020
external PRESSURE = 3.6930499 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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-.309E+02 0.540E+02 0.228E+02 0.302E+02 -.511E+02 -.217E+02 0.863E+00 -.285E+01 -.110E+01 -.150E-02 -.988E-03 -.255E-02
-.198E+02 0.386E+02 -.990E+01 0.170E+02 -.469E+02 0.116E+02 0.258E+01 0.836E+01 -.172E+01 -.329E-02 -.173E-02 0.227E-02
0.494E+02 0.548E+02 0.559E+01 -.513E+02 -.503E+02 -.271E+01 0.199E+01 -.463E+01 -.286E+01 0.197E-02 0.143E-02 -.228E-02
0.107E+02 -.666E+02 0.121E+03 -.344E+01 0.824E+02 -.129E+03 -.783E+01 -.160E+02 0.801E+01 0.436E-02 -.146E-02 -.310E-02
-.125E+03 -.329E+00 -.667E+02 0.128E+03 0.107E+02 0.833E+02 -.228E+01 -.104E+02 -.166E+02 0.824E-04 -.135E-02 0.337E-02
-.728E+02 -.799E+02 -.455E+02 0.738E+02 0.759E+02 0.542E+02 -.101E+01 0.402E+01 -.852E+01 -.481E-02 0.296E-02 -.265E-02
0.154E+02 -.149E+02 0.124E+02 -.117E+02 0.110E+02 -.105E+02 -.398E+01 0.372E+01 -.182E+01 0.810E-03 0.189E-02 -.762E-03
0.164E+02 -.539E+01 -.441E+02 -.253E+02 0.701E+01 0.501E+02 0.933E+01 -.206E+01 -.605E+01 0.788E-03 0.158E-02 -.395E-02
0.110E+02 -.397E+02 -.676E+02 0.905E+00 0.258E+02 0.746E+02 -.113E+02 0.152E+02 -.578E+01 0.922E-03 -.903E-03 -.538E-02
0.201E+02 -.135E+02 0.453E+01 -.199E+02 0.141E+02 -.490E+01 -.690E+00 -.535E+00 0.127E+00 0.915E-03 -.829E-03 -.196E-02
-.270E+02 -.383E+02 -.472E+00 0.298E+02 0.444E+02 -.545E-01 -.275E+01 -.618E+01 0.490E+00 -.524E-03 -.724E-04 0.537E-03
0.176E+02 0.636E+02 0.297E+02 -.177E+02 -.692E+02 -.331E+02 0.103E+00 0.594E+01 0.349E+01 0.482E-03 -.220E-04 -.106E-02
-.615E+02 0.279E+02 0.264E+02 0.671E+02 -.302E+02 -.300E+02 -.546E+01 0.238E+01 0.363E+01 0.241E-03 -.396E-03 0.540E-03
-.112E+02 -.579E+02 0.399E+02 0.111E+02 0.624E+02 -.451E+02 0.655E-01 -.450E+01 0.526E+01 -.124E-02 0.824E-03 0.212E-04
0.361E+02 -.363E+02 0.753E+01 -.407E+02 0.420E+02 -.692E+01 0.440E+01 -.559E+01 -.533E+00 0.287E-03 0.281E-03 0.992E-04
-.860E+01 0.171E+02 0.395E+02 0.949E+01 -.187E+02 -.445E+02 -.929E+00 0.169E+01 0.499E+01 -.490E-03 -.145E-03 0.141E-02
0.609E+01 -.424E+02 -.224E+02 -.581E+01 0.458E+02 0.262E+02 -.249E+00 -.339E+01 -.385E+01 -.168E-03 0.124E-03 -.124E-02
0.946E+01 -.226E+02 0.249E+02 -.112E+02 0.262E+02 -.298E+02 0.195E+01 -.318E+01 0.451E+01 0.754E-03 -.270E-03 0.105E-02
0.317E+02 -.124E+02 0.170E+02 -.359E+02 0.152E+02 -.189E+02 0.427E+01 -.280E+01 0.191E+01 -.339E-03 0.877E-04 0.105E-02
0.563E+01 -.260E+02 0.447E+01 -.335E+01 0.309E+02 -.389E+01 -.229E+01 -.519E+01 -.779E+00 0.422E-03 -.635E-03 -.193E-02
-.153E+02 -.843E+01 -.377E+02 0.173E+02 0.934E+01 0.429E+02 -.190E+01 -.842E+00 -.507E+01 -.527E-03 -.203E-03 0.195E-04
-.378E+02 0.273E+02 -.815E+01 0.422E+02 -.301E+02 0.973E+01 -.433E+01 0.283E+01 -.165E+01 0.394E-03 -.348E-04 -.101E-02
-.292E+02 -.217E+02 -.105E+02 0.335E+02 0.247E+02 0.119E+02 -.432E+01 -.306E+01 -.143E+01 -.658E-03 0.236E-03 0.971E-03
-.358E+02 0.162E+02 0.764E+01 0.408E+02 -.179E+02 -.759E+01 -.503E+01 0.165E+01 -.758E-01 0.205E-03 0.515E-04 -.111E-02
0.353E+02 -.381E+01 -.299E+02 -.390E+02 0.343E+01 0.331E+02 0.444E+01 0.950E+00 -.280E+01 0.579E-03 0.366E-03 0.125E-04
0.104E+02 0.312E+02 -.186E+02 -.121E+02 -.356E+02 0.214E+02 0.181E+01 0.437E+01 -.288E+01 -.667E-03 0.612E-04 0.109E-02
0.466E+02 -.154E+02 0.358E+02 -.505E+02 0.161E+02 -.386E+02 0.429E+01 -.851E+00 0.243E+01 0.911E-03 -.308E-03 -.194E-02
0.371E+01 -.450E+02 0.163E+02 -.615E+01 0.497E+02 -.180E+02 0.244E+01 -.471E+01 0.172E+01 -.286E-03 -.135E-03 -.104E-02
0.205E+02 0.340E+02 0.301E+02 -.233E+02 -.371E+02 -.336E+02 0.283E+01 0.302E+01 0.339E+01 -.109E-02 -.178E-03 -.176E-03
0.162E+02 -.508E+02 -.556E+02 -.166E+02 0.550E+02 0.601E+02 0.326E+00 -.456E+01 -.485E+01 0.461E-03 -.280E-03 -.155E-03
0.289E+02 0.301E+02 0.545E+02 -.311E+02 -.337E+02 -.585E+02 0.262E+01 0.368E+01 0.416E+01 0.823E-03 0.222E-03 -.890E-03
-.475E+02 -.586E+00 -.565E+01 0.545E+02 0.291E+00 0.680E+01 -.702E+01 0.317E+00 -.997E+00 -.128E-02 0.702E-03 -.561E-03
-----------------------------------------------------------------------------------------------
0.312E+02 -.108E+03 -.392E+02 0.853E-13 -.259E-12 0.145E-12 -.312E+02 0.108E+03 0.392E+02 -.476E-02 0.162E-01 -.411E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.14704 6.54031 8.54605 -0.062988 -0.396713 -0.343963
7.99761 5.42334 8.32795 0.037853 0.093278 0.017673
3.58820 4.68517 0.16292 0.011121 -0.871239 0.263093
2.12660 8.23923 2.71427 -0.021566 -0.080970 -0.024585
6.94467 8.42101 0.24927 0.172233 -0.017783 -0.110903
6.28246 5.46015 6.79475 -0.090580 -0.085753 0.070053
2.19090 1.18475 5.13472 -0.117784 -0.470200 0.001348
5.39246 4.51613 2.73990 0.311168 0.770845 0.705892
5.47766 1.12148 9.43085 -0.091933 -0.245995 -0.341690
0.17183 4.95688 5.45364 -0.260392 0.098221 0.288302
4.42528 0.05685 6.90830 -0.064137 0.171162 0.062209
2.19987 2.50509 9.85893 0.331117 0.198400 -0.183787
10.10582 1.13245 8.93976 0.030133 -0.029168 -0.152509
8.59087 8.93029 4.21923 0.007102 -0.205313 -0.036031
6.09406 1.69706 2.12214 -0.030923 -0.126331 -0.112772
9.96139 7.10384 0.75121 -0.082593 -0.168823 -0.011571
8.81664 3.45243 7.34299 -0.066708 -0.000298 0.075555
6.13462 2.56674 6.97949 0.067762 -0.073218 0.038136
1.51727 2.05694 2.43973 -0.160703 -0.194064 -0.179498
5.88117 8.18497 5.42553 0.108016 -0.033321 0.062412
0.25088 9.48983 6.52516 -0.007869 0.036180 -0.002090
5.05106 8.93177 2.56637 0.017577 0.317687 0.005587
0.26305 6.93585 7.83876 0.195416 -0.074775 0.044102
8.27754 5.97662 3.26809 1.046037 0.427017 -0.011445
9.33090 1.32787 1.84383 -0.176369 -0.158120 -0.055014
6.21223 7.45836 9.27889 0.001428 0.352986 0.384078
3.86099 6.06497 9.43381 -0.260456 -0.441408 0.239029
5.00241 4.63884 1.14909 -1.637370 0.013598 -1.281903
2.04985 0.88005 3.51089 0.062608 0.385692 -0.348819
2.42498 1.68751 1.09952 -0.017319 -0.168146 0.364931
3.60434 3.27618 9.39055 0.041301 0.438719 0.080462
5.53989 4.01021 6.49765 0.150157 0.039927 0.156378
6.03339 8.09621 1.57392 -0.104326 0.145085 0.168615
6.23808 6.59452 5.60337 -0.124636 0.147433 0.062376
4.25467 0.42842 8.50839 0.088759 0.026572 0.090756
5.18079 1.66515 0.76311 -0.215944 0.154850 0.171782
8.14727 7.59537 3.39839 -0.052755 0.251378 0.096377
6.03435 2.42509 8.59196 0.157361 -0.070466 0.224096
5.34364 1.31450 6.31241 -0.076656 -0.124071 0.042392
0.49949 6.67096 9.45592 -0.001483 -0.084625 -0.160709
1.56585 1.44683 8.79376 -0.289952 -0.268174 -0.196871
5.57473 2.89858 3.11729 -0.141886 0.362323 -0.236907
8.78921 6.85891 7.69778 -0.109925 -0.057834 -0.035571
1.03396 7.92986 1.49801 0.146333 0.114193 0.123188
7.69169 2.49366 6.55315 0.206228 -0.159854 -0.001381
9.34094 2.54878 8.62216 0.002980 0.033185 0.046534
6.84947 5.27821 3.06123 -1.462229 -1.006218 -0.395464
4.95903 8.26513 4.06872 0.066633 0.305661 -0.026215
5.04249 8.67073 6.79331 0.055562 -0.030832 0.021262
9.81105 8.58323 5.27519 -0.092427 -0.089493 -0.122459
3.52767 8.84973 1.95956 0.131442 0.015049 0.058296
5.79378 0.23423 2.80312 -0.114965 0.186487 0.007229
0.80128 5.79434 6.74928 -0.006624 -0.075630 -0.259132
9.96556 3.50726 6.16736 -0.090733 0.086400 0.055729
8.96752 5.49657 4.69450 0.489094 -0.280529 0.188299
9.80850 0.73064 0.35853 -0.137337 -0.071510 0.004969
6.81577 10.05192 9.55442 -0.015468 -0.077213 0.084188
9.31331 0.15089 3.24104 0.005769 -0.057880 0.018840
1.23311 3.97339 0.09289 0.940366 -0.028027 0.119380
9.30702 10.02005 7.87839 -0.015686 -0.004774 0.032246
4.04340 5.50475 3.63871 0.094728 -0.156808 -0.458770
7.19539 9.41355 5.28779 0.022429 0.043153 0.002688
9.34715 5.65328 1.77828 0.133042 0.085459 -0.047782
8.64532 8.19871 0.47415 -0.277794 0.064554 -0.041534
3.20418 10.11227 5.74911 0.021952 -0.134949 0.013079
1.35903 4.59344 4.28486 -0.600602 -0.221210 -0.080649
1.20886 8.33137 7.37719 -0.012198 -0.036193 0.054672
7.75110 2.02951 1.64851 -0.022194 0.005384 0.132371
0.74804 0.86121 5.92265 -0.223149 -0.119632 0.070204
2.81678 2.75841 5.39071 0.445622 -0.442397 -0.112548
3.69191 4.95900 4.91092 0.629418 1.273088 1.235995
2.58116 4.05140 4.88497 -0.452959 0.049440 -0.238355
9.05619 9.14379 0.39127 -0.001954 -0.093839 -0.035581
3.18508 9.22035 5.23345 -0.072159 0.337314 0.104999
1.99625 7.96995 6.83241 0.043956 0.019557 0.017004
7.73403 2.69757 0.86529 -0.052258 0.057348 0.059910
0.10220 1.64425 6.00611 -0.139701 0.098262 0.076269
6.99929 9.70871 8.52649 -0.037133 0.035594 0.006599
9.35596 0.89487 4.06873 0.024911 -0.009563 -0.029369
0.89039 4.55277 9.40919 0.191454 0.411592 -0.304150
8.44297 0.41368 7.49584 0.018974 0.004246 0.005056
4.49247 6.49287 3.78138 -0.013342 -0.285948 -0.201608
7.56773 9.58070 6.29752 0.098708 0.068691 0.074019
0.05499 5.07197 2.11338 0.066324 0.053395 -0.069071
7.68057 0.50020 9.83526 0.006123 -0.015854 -0.006988
0.20029 9.95842 3.23674 0.026126 -0.030114 -0.027004
0.33651 3.77923 0.71153 0.693148 0.569266 0.381172
8.95755 9.15955 8.45604 0.023222 0.039219 0.003321
3.10724 5.69368 3.04309 0.362964 -0.174994 -0.370642
6.70767 0.17115 4.94820 0.001608 0.010684 0.006378
8.76913 5.02291 1.08380 -0.001411 -0.059264 -0.056812
3.63266 5.67960 5.65344 0.004638 -0.426298 -0.392652
0.89777 3.93947 3.60376 0.341734 0.114013 0.232698
3.82971 2.68883 5.53901 -0.023058 0.023245 0.152578
-----------------------------------------------------------------------------------
total drift: -0.019709 -0.019948 0.015435
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -627.5458816018 eV
energy without entropy= -627.4913096663 energy(sigma->0) = -627.52769096
d Force = 0.5341923E+00[-0.932E-01, 0.116E+01] d Energy = 0.5579603E+00-0.238E-01
d Force =-0.3548180E+02[-0.382E+02,-0.327E+02] d Ewald =-0.3544331E+02-0.385E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.557960 1 .order -0.534192 -1.161539 0.093155
(g-gl).g = 0.110E+01 g.g = 0.149E+01 gl.gl = 0.353E+01
g(Force) = 0.149E+01 g(Stress)= 0.000E+00 ortho = 0.120E-01
gamma = 0.31146
trial = 0.77649
opt step = 0.72437 (harmonic = 0.71884) maximal distance =0.05622937
next E = -627.549001 (d E = -0.56108)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 1) ---------------------------------------
eigenvalue-minimisations : 3810
total energy-change (2. order) :-0.1968928E-02 (-0.8153888E-01)
number of electron 378.9999908 magnetization
augmentation part 18.6208079 magnetization
free energy = -0.627547852457E+03 energy without entropy= -0.627493290790E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 2) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) :-0.1455228E-02 (-0.1888238E-02)
number of electron 378.9999908 magnetization
augmentation part 18.6213341 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9466
0.9466
free energy = -0.627549307685E+03 energy without entropy= -0.627494743665E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 3) ---------------------------------------
eigenvalue-minimisations : 4473
total energy-change (2. order) : 0.2477685E-03 (-0.5097073E-04)
number of electron 378.9999908 magnetization
augmentation part 18.6212552 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3880
1.0463 1.7296
free energy = -0.627549059917E+03 energy without entropy= -0.627494494870E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 4) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.6818853E-04 (-0.3699141E-04)
number of electron 378.9999908 magnetization
augmentation part 18.6207311 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3092
1.8790 1.0243 1.0243
free energy = -0.627548991728E+03 energy without entropy= -0.627494426492E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 5) ---------------------------------------
eigenvalue-minimisations : 4335
total energy-change (2. order) :-0.3511672E-05 (-0.7445256E-05)
number of electron 378.9999908 magnetization
augmentation part 18.6207311 magnetization
free energy = -0.627548995240E+03 energy without entropy= -0.627494429870E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -87.0701 2 -84.8762 3 -87.5778 4 -85.9869 5 -86.5430
6 -86.5038 7 -86.0323 8 -86.6470 9 -86.6033 10 -86.6140
11 -87.0800 12 -86.1799 13 -86.5410 14 -85.8409 15 -87.0664
16 -86.3314 17 -86.1817 18 -86.8168 19 -86.0020 20 -86.8077
21 -85.7294 22 -87.1713 23 -86.5421 24 -86.3746 25 -86.2770
26 -73.2051 27 -73.6094 28 -72.8934 29 -72.6997 30 -72.5325
31 -72.6612 32 -73.0466 33 -72.8096 34 -73.1826 35 -72.9144
36 -72.7255 37 -72.4296 38 -72.6901 39 -73.0882 40 -72.3641
41 -72.6310 42 -72.8835 43 -72.0649 44 -72.5754 45 -72.6371
46 -72.5702 47 -72.6608 48 -73.1313 49 -73.2424 50 -72.1378
51 -72.6312 52 -73.0396 53 -72.5920 54 -72.4841 55 -72.5849
56 -72.9851 57 -50.1018 58 -50.1640 59 -50.5057 60 -49.9323
61 -50.6641 62 -49.9087 63 -50.0005 64 -64.7825 65 -65.0116
66 -64.6649 67 -64.6565 68 -65.3671 69 -64.4839 70 -65.1052
71 -64.5513 72 -29.1073 73 -35.6340 74 -35.9745 75 -35.6847
76 -36.1359 77 -35.5494 78 -34.5708 79 -34.4814 80 -34.1071
81 -34.4188 82 -33.9438 83 -34.4414 84 -34.1511 85 -34.4581
86 -34.3805 87 -34.2739 88 -34.2273 89 -33.5381 90 -34.2356
91 -34.0824 92 -35.2467 93 -35.3858 94 -35.6643
E-fermi : 4.1663 XC(G=0): -9.0712 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.3534 2.00000
2 -18.0921 2.00000
3 -17.9525 2.00000
4 -17.7968 2.00000
5 -17.7027 2.00000
6 -17.6395 2.00000
7 -17.5529 2.00000
8 -17.4532 2.00000
9 -17.3176 2.00000
10 -17.2211 2.00000
11 -17.1980 2.00000
12 -17.0770 2.00000
13 -17.0521 2.00000
14 -16.9682 2.00000
15 -16.8964 2.00000
16 -16.8497 2.00000
17 -16.7805 2.00000
18 -16.7602 2.00000
19 -16.6930 2.00000
20 -16.6329 2.00000
21 -16.5677 2.00000
22 -16.5305 2.00000
23 -16.4771 2.00000
24 -16.4500 2.00000
25 -16.3812 2.00000
26 -16.3346 2.00000
27 -16.2669 2.00000
28 -16.2361 2.00000
29 -16.1552 2.00000
30 -16.0937 2.00000
31 -15.7546 2.00000
32 -14.3538 2.00000
33 -13.6068 2.00000
34 -13.2395 2.00000
35 -13.0866 2.00000
36 -12.9338 2.00000
37 -12.8353 2.00000
38 -12.7668 2.00000
39 -12.5502 2.00000
40 -10.0416 2.00000
41 -9.9929 2.00000
42 -9.5102 2.00000
43 -9.3956 2.00000
44 -9.2397 2.00000
45 -8.7744 2.00000
46 -8.2486 2.00000
47 -7.7466 2.00000
48 -7.2573 2.00000
49 -7.0592 2.00000
50 -6.9515 2.00000
51 -6.8759 2.00000
52 -6.6077 2.00000
53 -6.5860 2.00000
54 -6.4494 2.00000
55 -6.3178 2.00000
56 -6.1998 2.00000
57 -6.0634 2.00000
58 -5.8457 2.00000
59 -5.6925 2.00000
60 -5.5626 2.00000
61 -5.5485 2.00000
62 -5.2974 2.00000
63 -5.2138 2.00000
64 -5.0003 2.00000
65 -4.8568 2.00000
66 -4.8373 2.00000
67 -4.7809 2.00000
68 -4.6790 2.00000
69 -4.5953 2.00000
70 -4.5376 2.00000
71 -4.5286 2.00000
72 -4.3435 2.00000
73 -4.3226 2.00000
74 -4.2714 2.00000
75 -4.1850 2.00000
76 -4.1155 2.00000
77 -4.0296 2.00000
78 -3.9310 2.00000
79 -3.8382 2.00000
80 -3.8303 2.00000
81 -3.7689 2.00000
82 -3.7251 2.00000
83 -3.6661 2.00000
84 -3.5862 2.00000
85 -3.5574 2.00000
86 -3.4632 2.00000
87 -3.4440 2.00000
88 -3.3578 2.00000
89 -3.3097 2.00000
90 -3.2651 2.00000
91 -3.2084 2.00000
92 -3.1687 2.00000
93 -3.0580 2.00000
94 -2.9389 2.00000
95 -2.8920 2.00000
96 -2.8482 2.00000
97 -2.7907 2.00000
98 -2.7096 2.00000
99 -2.6561 2.00000
100 -2.6158 2.00000
101 -2.5745 2.00000
102 -2.5517 2.00000
103 -2.4448 2.00000
104 -2.3522 2.00000
105 -2.3019 2.00000
106 -2.2498 2.00000
107 -2.2351 2.00000
108 -2.1677 2.00000
109 -2.0704 2.00000
110 -2.0379 2.00000
111 -2.0098 2.00000
112 -1.9730 2.00000
113 -1.8254 2.00000
114 -1.8124 2.00000
115 -1.7175 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 -4257.10060 -3987.35252 -3686.83701 475.28157 -272.56187 379.50630
Hartree 2590.01778 2629.39052 2859.11257 84.64615 -186.29057 157.40285
E(xc) -1640.65102 -1640.12064 -1640.82838 0.54480 -0.30508 0.81554
Local -3594.60954 -3851.80209 -4399.30019 -520.46291 458.10303 -502.80765
n-local -106.54983 -100.36149 -97.45491 15.01569 0.21330 1.24215
augment 90.67909 87.97993 86.09502 -3.47354 -0.76587 -1.12997
Kinetic 6443.14247 6386.40356 6404.35966 -61.96074 0.77085 -41.87125
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.3060244 1.5149412 2.5244096 -10.4089797 -0.8362011 -6.8420214
in kB 3.5228435 2.3143297 3.8564640 -15.9014826 -1.2774391 -10.4523486
external PRESSURE = 3.2312124 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 -.291E+02 0.237E+02 -.161E+02 0.264E+02 -.271E+02 0.478E+01 0.265E+01 0.348E+01 0.270E-03 -.120E-03 0.783E-03
0.169E+02 -.821E+02 -.528E+02 -.154E+02 0.805E+02 0.520E+02 -.581E+00 0.164E+01 0.861E+00 -.184E-02 -.631E-03 0.160E-03
0.342E+01 0.235E+02 -.444E+01 -.959E+00 -.244E+02 0.336E+01 -.248E+01 0.879E+00 0.111E+01 0.312E-03 -.365E-03 -.777E-03
0.442E+02 -.390E+02 0.876E+02 -.423E+02 0.400E+02 -.922E+02 -.176E+01 -.115E+01 0.424E+01 0.772E-03 0.131E-02 0.270E-02
-.311E+02 -.400E+02 -.670E+01 0.325E+02 0.389E+02 0.449E+01 -.132E+01 0.118E+01 0.221E+01 -.736E-04 0.271E-04 0.429E-03
-.308E+02 0.540E+02 0.227E+02 0.301E+02 -.511E+02 -.217E+02 0.831E+00 -.285E+01 -.108E+01 0.138E-02 0.726E-04 0.207E-03
-.200E+02 0.387E+02 -.997E+01 0.172E+02 -.470E+02 0.116E+02 0.260E+01 0.835E+01 -.172E+01 0.400E-03 0.474E-03 -.669E-03
0.494E+02 0.547E+02 0.566E+01 -.514E+02 -.502E+02 -.276E+01 0.200E+01 -.461E+01 -.288E+01 0.515E-03 -.616E-03 0.437E-03
0.998E+01 -.665E+02 0.121E+03 -.273E+01 0.824E+02 -.129E+03 -.774E+01 -.162E+02 0.813E+01 -.343E-02 -.547E-04 -.736E-03
-.125E+03 -.304E+00 -.667E+02 0.127E+03 0.107E+02 0.833E+02 -.228E+01 -.104E+02 -.166E+02 0.110E-03 0.232E-03 -.103E-02
-.726E+02 -.799E+02 -.455E+02 0.736E+02 0.759E+02 0.541E+02 -.103E+01 0.403E+01 -.849E+01 0.203E-02 -.586E-03 0.101E-02
0.153E+02 -.150E+02 0.124E+02 -.115E+02 0.112E+02 -.105E+02 -.400E+01 0.370E+01 -.186E+01 -.395E-03 -.118E-02 0.265E-03
0.169E+02 -.572E+01 -.445E+02 -.258E+02 0.739E+01 0.507E+02 0.932E+01 -.212E+01 -.635E+01 0.217E-02 -.360E-02 -.146E-03
0.115E+02 -.391E+02 -.673E+02 0.498E+00 0.250E+02 0.742E+02 -.114E+02 0.153E+02 -.582E+01 0.190E-02 0.214E-02 0.138E-02
0.205E+02 -.134E+02 0.518E+01 -.203E+02 0.140E+02 -.553E+01 -.688E+00 -.536E+00 0.121E+00 -.699E-03 0.207E-03 -.107E-03
-.271E+02 -.383E+02 -.480E+00 0.298E+02 0.444E+02 -.436E-01 -.275E+01 -.618E+01 0.489E+00 0.198E-04 -.102E-03 -.182E-03
0.176E+02 0.636E+02 0.297E+02 -.177E+02 -.693E+02 -.331E+02 0.103E+00 0.595E+01 0.350E+01 0.294E-05 0.139E-03 0.254E-03
-.615E+02 0.279E+02 0.264E+02 0.670E+02 -.302E+02 -.300E+02 -.546E+01 0.238E+01 0.364E+01 -.115E-03 0.164E-03 -.117E-03
-.111E+02 -.579E+02 0.399E+02 0.110E+02 0.624E+02 -.451E+02 0.692E-01 -.450E+01 0.526E+01 0.544E-03 -.299E-03 0.165E-03
0.361E+02 -.363E+02 0.759E+01 -.407E+02 0.420E+02 -.698E+01 0.440E+01 -.559E+01 -.528E+00 -.354E-03 0.783E-05 0.108E-04
-.859E+01 0.170E+02 0.395E+02 0.949E+01 -.187E+02 -.445E+02 -.929E+00 0.169E+01 0.499E+01 0.290E-04 0.119E-03 -.152E-03
0.609E+01 -.424E+02 -.224E+02 -.581E+01 0.458E+02 0.263E+02 -.249E+00 -.339E+01 -.385E+01 0.901E-05 -.756E-04 0.122E-03
0.941E+01 -.226E+02 0.249E+02 -.112E+02 0.262E+02 -.297E+02 0.194E+01 -.317E+01 0.450E+01 -.126E-03 0.199E-03 -.227E-03
0.317E+02 -.124E+02 0.170E+02 -.359E+02 0.152E+02 -.189E+02 0.427E+01 -.280E+01 0.191E+01 0.915E-04 -.588E-04 -.174E-03
0.571E+01 -.259E+02 0.444E+01 -.344E+01 0.308E+02 -.387E+01 -.229E+01 -.519E+01 -.788E+00 -.383E-04 0.464E-04 0.624E-03
-.153E+02 -.844E+01 -.377E+02 0.173E+02 0.935E+01 0.429E+02 -.190E+01 -.843E+00 -.507E+01 0.510E-04 0.817E-04 -.373E-05
-.378E+02 0.273E+02 -.812E+01 0.422E+02 -.301E+02 0.970E+01 -.433E+01 0.284E+01 -.165E+01 -.199E-04 -.148E-03 0.178E-03
-.292E+02 -.217E+02 -.105E+02 0.335E+02 0.247E+02 0.119E+02 -.432E+01 -.306E+01 -.143E+01 0.467E-04 -.197E-03 -.258E-03
-.357E+02 0.162E+02 0.762E+01 0.408E+02 -.179E+02 -.757E+01 -.503E+01 0.165E+01 -.764E-01 -.864E-04 0.360E-05 0.176E-03
0.353E+02 -.384E+01 -.299E+02 -.390E+02 0.346E+01 0.330E+02 0.443E+01 0.950E+00 -.278E+01 0.155E-04 0.105E-03 0.276E-03
0.104E+02 0.312E+02 -.186E+02 -.121E+02 -.356E+02 0.214E+02 0.181E+01 0.438E+01 -.288E+01 0.174E-03 0.143E-04 -.173E-03
0.466E+02 -.154E+02 0.358E+02 -.505E+02 0.160E+02 -.387E+02 0.430E+01 -.846E+00 0.243E+01 -.136E-03 0.344E-03 0.492E-03
0.370E+01 -.450E+02 0.163E+02 -.614E+01 0.497E+02 -.180E+02 0.244E+01 -.471E+01 0.172E+01 -.103E-03 0.961E-04 0.193E-03
0.205E+02 0.340E+02 0.301E+02 -.233E+02 -.370E+02 -.335E+02 0.283E+01 0.302E+01 0.339E+01 0.406E-03 -.150E-03 -.940E-04
0.164E+02 -.510E+02 -.557E+02 -.168E+02 0.552E+02 0.603E+02 0.344E+00 -.461E+01 -.489E+01 0.340E-04 0.558E-03 0.276E-03
0.288E+02 0.304E+02 0.544E+02 -.311E+02 -.340E+02 -.583E+02 0.262E+01 0.372E+01 0.415E+01 -.264E-03 0.178E-04 0.260E-03
-.475E+02 -.459E+00 -.526E+01 0.545E+02 0.163E+00 0.638E+01 -.702E+01 0.336E+00 -.958E+00 0.947E-03 -.566E-03 -.701E-04
-----------------------------------------------------------------------------------------------
0.325E+02 -.108E+03 -.386E+02 -.107E-12 -.137E-12 0.147E-12 -.325E+02 0.108E+03 0.386E+02 0.108E-02 -.799E-02 -.138E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.14688 6.54074 8.54545 -0.027642 -0.370047 -0.327751
7.99782 5.42304 8.32791 0.032609 0.092270 0.017187
3.58987 4.68549 0.16138 0.035210 -0.835900 0.334783
2.12654 8.23941 2.71402 -0.015733 -0.078504 -0.014754
6.94478 8.42129 0.24926 0.157637 -0.020023 -0.103691
6.28213 5.45996 6.79448 -0.078703 -0.069463 0.073888
2.19153 1.18453 5.13419 -0.122369 -0.445412 -0.005057
5.39293 4.51526 2.74518 0.217742 0.762371 0.445322
5.47780 1.12118 9.42994 -0.089865 -0.224359 -0.298828
0.17149 4.95739 5.45473 -0.240397 0.083872 0.252106
4.42516 0.05711 6.90830 -0.054618 0.153622 0.053870
2.19940 2.50641 9.85905 0.319792 0.135880 -0.174029
10.10566 1.13237 8.93978 0.028392 -0.029722 -0.142765
8.59101 8.93052 4.21947 0.002393 -0.200377 -0.038552
6.09492 1.69557 2.12202 -0.042882 -0.085484 -0.095490
9.96134 7.10382 0.75085 -0.083432 -0.152665 -0.000503
8.81686 3.45224 7.34294 -0.068049 0.004023 0.069389
6.13384 2.56785 6.97890 0.072028 -0.091998 0.042175
1.51839 2.05785 2.44035 -0.175029 -0.195931 -0.175677
5.88100 8.18452 5.42528 0.102043 -0.023920 0.060133
0.25129 9.49021 6.52517 -0.014817 0.026817 -0.003081
5.05080 8.93081 2.56619 0.024515 0.319245 0.017167
0.26294 6.93629 7.83942 0.183214 -0.079573 0.018151
8.27816 5.97687 3.26826 0.940643 0.380169 -0.015310
9.33201 1.32863 1.84421 -0.186229 -0.160733 -0.055293
6.21361 7.45843 9.27893 -0.029690 0.324463 0.356919
3.86158 6.06621 9.43415 -0.272451 -0.430771 0.221573
5.00504 4.63977 1.14505 -1.608431 -0.008600 -1.069482
2.04865 0.87791 3.50912 0.082174 0.401068 -0.284455
2.42455 1.68757 1.10057 -0.008185 -0.152133 0.308550
3.60419 3.27775 9.39310 0.041771 0.385603 0.024770
5.53901 4.01093 6.49665 0.148338 0.025831 0.158755
6.03321 8.09601 1.57397 -0.091826 0.138719 0.154406
6.23837 6.59447 5.60296 -0.121817 0.135594 0.067716
4.25464 0.42842 8.50826 0.083660 0.026302 0.091238
5.18100 1.66516 0.76346 -0.206774 0.141469 0.140219
8.14768 7.59562 3.39833 -0.057328 0.234143 0.092884
6.03427 2.42537 8.59150 0.148334 -0.072841 0.223969
5.34372 1.31437 6.31221 -0.074823 -0.113841 0.044483
0.49973 6.67117 9.45583 -0.001079 -0.086446 -0.148501
1.56533 1.44653 8.79298 -0.256186 -0.235730 -0.162178
5.57554 2.89753 3.11967 -0.139532 0.329674 -0.257378
8.78855 6.85898 7.69789 -0.088042 -0.055250 -0.034697
1.03425 7.92975 1.49825 0.129960 0.107186 0.107530
7.69126 2.49410 6.55335 0.203086 -0.156529 -0.002946
9.34114 2.54891 8.62200 0.000275 0.028250 0.049019
6.84562 5.27758 3.06048 -1.245457 -0.906225 -0.344019
4.95827 8.26325 4.06839 0.075294 0.319646 -0.020916
5.04254 8.67043 6.79316 0.049617 -0.020473 0.024645
9.81097 8.58335 5.27504 -0.083108 -0.085850 -0.110065
3.52798 8.84980 1.95967 0.113919 0.012367 0.050968
5.79377 0.23295 2.80287 -0.109214 0.196266 0.010874
0.80114 5.79411 6.74976 -0.004897 -0.063099 -0.246717
9.96599 3.50714 6.16705 -0.092988 0.082521 0.058448
8.96809 5.49675 4.69490 0.449742 -0.268956 0.169632
9.80864 0.73083 0.35914 -0.130397 -0.071225 -0.012240
6.81585 10.05186 9.55437 -0.016373 -0.070259 0.079502
9.31329 0.15103 3.24090 0.005252 -0.059003 0.020395
1.23181 3.97209 0.09339 0.898707 0.014556 0.104368
9.30697 10.02001 7.87842 -0.013149 -0.002862 0.030027
4.04336 5.50625 3.63861 0.093509 -0.174515 -0.430407
7.19497 9.41326 5.28773 0.030787 0.046297 0.003598
9.34739 5.65346 1.77823 0.121037 0.075478 -0.045341
8.64482 8.19910 0.47403 -0.249051 0.051655 -0.036241
3.20427 10.11173 5.74909 0.018399 -0.113514 0.013406
1.35654 4.59656 4.28092 -0.491708 -0.264361 0.009651
1.20889 8.33139 7.37720 -0.011820 -0.036117 0.053568
7.75187 2.02922 1.64791 -0.035051 0.012417 0.132767
0.74861 0.86122 5.92314 -0.217316 -0.107672 0.057116
2.81761 2.75960 5.39580 0.386018 -0.457689 -0.184006
3.69418 4.95873 4.91178 0.552662 1.178494 1.132540
2.58043 4.05172 4.88357 -0.440885 0.074524 -0.221118
9.05621 9.14394 0.39134 -0.002246 -0.091326 -0.034533
3.18527 9.22029 5.23361 -0.071388 0.319347 0.095699
1.99618 7.96992 6.83224 0.043345 0.018630 0.018140
7.73425 2.69771 0.86474 -0.053493 0.049712 0.068091
0.10232 1.64417 6.00587 -0.134024 0.093317 0.075787
6.99934 9.70866 8.52641 -0.035758 0.034379 0.007788
9.35583 0.89481 4.06865 0.025794 -0.007608 -0.026286
0.88935 4.55216 9.40897 0.198520 0.394720 -0.281396
8.44298 0.41367 7.49586 0.017623 0.004086 0.004385
4.49258 6.49429 3.78278 -0.016615 -0.296791 -0.213416
7.56763 9.58063 6.29753 0.094632 0.065825 0.068598
0.05473 5.07159 2.11378 0.065887 0.056725 -0.071103
7.68058 0.50022 9.83530 0.005794 -0.015339 -0.007222
0.20023 9.95855 3.23680 0.026291 -0.030616 -0.026394
0.33361 3.77729 0.71066 0.707544 0.569550 0.370839
8.95755 9.15956 8.45600 0.021765 0.036311 0.003941
3.10653 5.69385 3.04486 0.359264 -0.170245 -0.378311
6.70774 0.17112 4.94819 0.000297 0.010350 0.006228
8.76911 5.02299 1.08394 -0.001238 -0.057594 -0.056512
3.63283 5.67826 5.65158 0.000760 -0.359697 -0.317951
0.89743 3.93857 3.60316 0.320394 0.114778 0.219889
3.83116 2.68780 5.53837 -0.024564 0.038767 0.157521
-----------------------------------------------------------------------------------
total drift: -0.024711 -0.005558 0.016534
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -627.5489952397 eV
energy without entropy= -627.4944298702 energy(sigma->0) = -627.53080678
d Force = 0.3129483E-02[ 0.570E-05, 0.625E-02] d Energy = 0.3113638E-02 0.158E-04
d Force = 0.2554263E+01[ 0.254E+01, 0.257E+01] d Ewald = 0.2554253E+01 0.102E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.1153763E+00 (-0.1540580E+02)
number of electron 378.9999949 magnetization
augmentation part 18.6623296 magnetization
free energy = -0.627664368030E+03 energy without entropy= -0.627609346662E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 2) ---------------------------------------
eigenvalue-minimisations : 4470
total energy-change (2. order) :-0.2890023E+00 (-0.3593636E+00)
number of electron 378.9999948 magnetization
augmentation part 18.6773607 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8534
0.8534
free energy = -0.627953370372E+03 energy without entropy= -0.627898419403E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 3) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.4155598E-01 (-0.9310729E-02)
number of electron 378.9999948 magnetization
augmentation part 18.6620807 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3288
1.0786 1.5790
free energy = -0.627911814395E+03 energy without entropy= -0.627856928245E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 4) ---------------------------------------
eigenvalue-minimisations : 4344
total energy-change (2. order) : 0.1491186E-01 (-0.8413004E-02)
number of electron 378.9999949 magnetization
augmentation part 18.6573325 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2093
1.7463 1.0290 0.8525
free energy = -0.627896902534E+03 energy without entropy= -0.627842060203E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 5) ---------------------------------------
eigenvalue-minimisations : 4785
total energy-change (2. order) : 0.9317337E-04 (-0.1666944E-02)
number of electron 378.9999949 magnetization
augmentation part 18.6569084 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2552
2.1497 1.0468 1.0468 0.7775
free energy = -0.627896809361E+03 energy without entropy= -0.627841971265E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 6) ---------------------------------------
eigenvalue-minimisations : 4353
total energy-change (2. order) :-0.4422382E-04 (-0.5672551E-03)
number of electron 378.9999949 magnetization
augmentation part 18.6562308 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2364
2.2704 0.9742 0.9742 0.9817 0.9817
free energy = -0.627896853584E+03 energy without entropy= -0.627842017030E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 7) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.7357037E-04 (-0.5670656E-04)
number of electron 378.9999949 magnetization
augmentation part 18.6571591 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3040
2.4854 1.0178 1.0178 1.2865 1.2865 0.7296
free energy = -0.627896780014E+03 energy without entropy= -0.627841942703E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 8) ---------------------------------------
eigenvalue-minimisations : 4479
total energy-change (2. order) : 0.2810575E-04 (-0.3474016E-04)
number of electron 378.9999949 magnetization
augmentation part 18.6573659 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3092
2.5820 1.5540 1.3992 0.9413 0.9413 0.9479 0.7987
free energy = -0.627896751908E+03 energy without entropy= -0.627841914543E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 9) ---------------------------------------
eigenvalue-minimisations : 4362
total energy-change (2. order) : 0.1000318E-04 (-0.4983583E-05)
number of electron 378.9999949 magnetization
augmentation part 18.6571662 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2907
2.6067 1.8919 0.9598 0.9598 1.1238 1.1238 0.9496 0.7099
free energy = -0.627896741905E+03 energy without entropy= -0.627841904830E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 10) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.1641958E-05 (-0.3318166E-05)
number of electron 378.9999949 magnetization
augmentation part 18.6571662 magnetization
free energy = -0.627896740263E+03 energy without entropy= -0.627841903189E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -87.0765 2 -84.9139 3 -87.4532 4 -85.9924 5 -86.5025
6 -86.5134 7 -85.9507 8 -86.6065 9 -86.5686 10 -86.6160
11 -87.0947 12 -86.1810 13 -86.5225 14 -85.8660 15 -86.9250
16 -86.4545 17 -86.1907 18 -86.8517 19 -85.9247 20 -86.7721
21 -85.7614 22 -87.1144 23 -86.5735 24 -86.6752 25 -86.2543
26 -73.1548 27 -73.3457 28 -73.1703 29 -72.6562 30 -72.4950
31 -72.5828 32 -73.0239 33 -72.7367 34 -73.1885 35 -72.9572
36 -72.6478 37 -72.6739 38 -72.6935 39 -73.1300 40 -72.3924
41 -72.6608 42 -72.6746 43 -72.0895 44 -72.6217 45 -72.6596
46 -72.5487 47 -72.7155 48 -73.0568 49 -73.2049 50 -72.1683
51 -72.5809 52 -73.0230 53 -72.6287 54 -72.4887 55 -72.8109
56 -72.9610 57 -50.0671 58 -50.1760 59 -50.4734 60 -49.9261
61 -50.6451 62 -49.8952 63 -50.2065 64 -64.8440 65 -65.0065
66 -64.6731 67 -64.6771 68 -65.3466 69 -64.5374 70 -64.9773
71 -64.4235 72 -29.0380 73 -35.6925 74 -36.0726 75 -35.6849
76 -36.1368 77 -35.5730 78 -34.5458 79 -34.4694 80 -33.9459
81 -34.4213 82 -33.9839 83 -34.4232 84 -34.3727 85 -34.4193
86 -34.3861 87 -34.2335 88 -34.2376 89 -33.5913 90 -34.2270
91 -34.2415 92 -35.6978 93 -35.6000 94 -35.6640
E-fermi : 4.3005 XC(G=0): -9.0652 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.3599 2.00000
2 -18.0581 2.00000
3 -17.9032 2.00000
4 -17.7313 2.00000
5 -17.7097 2.00000
6 -17.6381 2.00000
7 -17.5765 2.00000
8 -17.4891 2.00000
9 -17.2933 2.00000
10 -17.2407 2.00000
11 -17.2094 2.00000
12 -17.0812 2.00000
13 -17.0630 2.00000
14 -16.9593 2.00000
15 -16.8994 2.00000
16 -16.8757 2.00000
17 -16.8048 2.00000
18 -16.7447 2.00000
19 -16.7166 2.00000
20 -16.6831 2.00000
21 -16.5742 2.00000
22 -16.5254 2.00000
23 -16.4985 2.00000
24 -16.4194 2.00000
25 -16.3964 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 -4240.34319 -3998.54028 -3667.66129 452.48107 -232.73970 401.78143
Hartree 2596.46791 2633.94389 2869.28788 72.63574 -167.93624 158.20524
E(xc) -1641.41783 -1640.93402 -1641.53099 0.53064 -0.27130 0.81841
Local -3617.21669 -3847.87727 -4426.03450 -487.31135 403.57353 -522.10508
n-local -106.61053 -102.17913 -98.24318 14.71054 0.35754 2.03945
augment 90.79803 88.35344 86.23416 -3.46091 -0.81638 -1.22481
Kinetic 6444.98325 6394.69688 6404.83458 -61.57526 -0.63698 -43.77118
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.0386138 4.8411707 4.2643245 -11.9895266 1.5304664 -4.2565345
in kB 6.1696678 7.3957097 6.5144792 -18.3160362 2.3380471 -6.5025787
external PRESSURE = 6.6932856 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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0.105E+02 -.291E+02 0.239E+02 -.153E+02 0.265E+02 -.272E+02 0.473E+01 0.255E+01 0.331E+01 0.215E-03 -.257E-02 0.234E-03
0.223E+02 -.812E+02 -.501E+02 -.210E+02 0.797E+02 0.491E+02 -.539E+00 0.187E+01 0.883E+00 -.527E-02 0.253E-02 0.545E-03
0.348E+01 0.243E+02 -.470E+01 -.104E+01 -.252E+02 0.364E+01 -.247E+01 0.818E+00 0.103E+01 0.251E-03 -.212E-02 -.267E-03
0.459E+02 -.342E+02 0.810E+02 -.442E+02 0.342E+02 -.851E+02 -.183E+01 0.118E+00 0.458E+01 -.985E-04 0.136E-02 -.737E-04
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0.493E+02 0.553E+02 0.386E+01 -.507E+02 -.505E+02 -.849E+00 0.145E+01 -.478E+01 -.273E+01 -.285E-02 -.244E-02 0.325E-03
0.125E+02 -.670E+02 0.120E+03 -.596E+01 0.821E+02 -.127E+03 -.756E+01 -.145E+02 0.639E+01 -.600E-02 0.548E-02 -.353E-02
-.125E+03 -.828E+00 -.666E+02 0.127E+03 0.113E+02 0.833E+02 -.223E+01 -.105E+02 -.167E+02 -.392E-02 -.274E-02 -.905E-03
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0.158E+02 -.153E+02 0.130E+02 -.125E+02 0.115E+02 -.114E+02 -.349E+01 0.372E+01 -.157E+01 -.231E-02 -.773E-03 -.723E-04
0.115E+02 -.767E+01 -.364E+02 -.203E+02 0.930E+01 0.395E+02 0.898E+01 -.105E+01 -.300E+01 -.326E-02 0.324E-02 0.238E-02
0.137E+02 -.401E+02 -.658E+02 -.286E+01 0.248E+02 0.707E+02 -.109E+02 0.138E+02 -.609E+01 -.689E-03 0.418E-03 -.325E-02
0.916E+01 -.157E+02 0.554E+00 -.809E+01 0.162E+02 -.481E+00 -.484E-01 -.561E+00 0.211E+00 -.255E-02 0.216E-02 -.662E-03
-.274E+02 -.380E+02 -.426E+00 0.302E+02 0.442E+02 -.128E+00 -.279E+01 -.619E+01 0.506E+00 0.195E-03 -.893E-03 0.203E-03
0.177E+02 0.646E+02 0.305E+02 -.178E+02 -.708E+02 -.342E+02 0.135E+00 0.613E+01 0.365E+01 -.593E-03 -.603E-03 -.317E-04
-.616E+02 0.276E+02 0.263E+02 0.670E+02 -.299E+02 -.299E+02 -.545E+01 0.235E+01 0.361E+01 -.866E-03 -.511E-03 -.180E-03
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0.353E+02 -.364E+02 0.718E+01 -.397E+02 0.420E+02 -.655E+01 0.430E+01 -.559E+01 -.574E+00 -.362E-03 0.309E-03 -.316E-04
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0.605E+01 -.424E+02 -.221E+02 -.580E+01 0.457E+02 0.258E+02 -.258E+00 -.340E+01 -.383E+01 0.799E-04 -.220E-03 0.579E-04
0.104E+02 -.212E+02 0.241E+02 -.119E+02 0.242E+02 -.282E+02 0.197E+01 -.300E+01 0.422E+01 -.101E-02 0.693E-03 0.937E-04
0.317E+02 -.122E+02 0.169E+02 -.359E+02 0.150E+02 -.188E+02 0.427E+01 -.280E+01 0.192E+01 0.441E-03 -.377E-03 -.109E-03
0.466E+01 -.283E+02 0.441E+01 -.226E+01 0.336E+02 -.383E+01 -.229E+01 -.525E+01 -.816E+00 0.530E-03 0.726E-04 -.123E-03
-.151E+02 -.817E+01 -.376E+02 0.171E+02 0.908E+01 0.427E+02 -.188E+01 -.829E+00 -.506E+01 0.752E-03 -.723E-03 -.893E-04
-.378E+02 0.273E+02 -.840E+01 0.423E+02 -.302E+02 0.999E+01 -.438E+01 0.284E+01 -.163E+01 -.568E-03 0.630E-03 0.379E-03
-.292E+02 -.217E+02 -.105E+02 0.335E+02 0.247E+02 0.119E+02 -.432E+01 -.305E+01 -.140E+01 0.688E-03 -.459E-03 -.787E-05
-.361E+02 0.161E+02 0.774E+01 0.412E+02 -.178E+02 -.772E+01 -.501E+01 0.164E+01 -.610E-01 -.400E-03 -.786E-03 0.661E-04
0.353E+02 -.399E+01 -.302E+02 -.389E+02 0.366E+01 0.334E+02 0.436E+01 0.822E+00 -.287E+01 -.837E-03 0.106E-02 0.268E-03
0.104E+02 0.316E+02 -.186E+02 -.122E+02 -.359E+02 0.216E+02 0.181E+01 0.439E+01 -.289E+01 0.226E-03 -.824E-03 0.709E-04
0.470E+02 -.158E+02 0.351E+02 -.510E+02 0.165E+02 -.378E+02 0.423E+01 -.937E+00 0.255E+01 -.835E-03 0.235E-03 0.770E-04
0.381E+01 -.450E+02 0.163E+02 -.627E+01 0.497E+02 -.181E+02 0.247E+01 -.470E+01 0.172E+01 0.924E-03 -.717E-03 0.170E-03
0.205E+02 0.340E+02 0.299E+02 -.233E+02 -.369E+02 -.332E+02 0.279E+01 0.300E+01 0.336E+01 -.130E-03 0.593E-03 0.343E-03
0.164E+02 -.529E+02 -.588E+02 -.169E+02 0.596E+02 0.658E+02 0.463E+00 -.531E+01 -.592E+01 -.191E-03 0.534E-03 0.813E-04
0.296E+02 0.290E+02 0.580E+02 -.323E+02 -.331E+02 -.629E+02 0.280E+01 0.373E+01 0.467E+01 -.979E-03 0.138E-02 -.727E-04
-.483E+02 -.312E+01 -.981E+01 0.559E+02 0.295E+01 0.114E+02 -.719E+01 0.440E-01 -.148E+01 -.472E-03 0.669E-03 0.248E-03
-----------------------------------------------------------------------------------------------
0.370E+02 -.102E+03 -.374E+02 -.448E-12 -.115E-12 -.355E-13 -.370E+02 0.102E+03 0.374E+02 0.338E-01 -.163E-01 -.128E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.14735 6.52289 8.53920 -0.373631 -0.225042 0.507586
7.99704 5.42931 8.32895 0.037663 0.061424 0.025409
3.57493 4.65149 0.18871 -0.975846 -0.232940 -1.031009
2.12651 8.23477 2.71587 0.173671 -0.002933 -0.011376
6.94958 8.41785 0.24550 -0.210061 0.138159 0.171749
6.28250 5.45928 6.79982 -0.096971 -0.065895 -0.107366
2.18087 1.17018 5.13918 0.031469 -0.269891 -0.147012
5.39640 4.55194 2.71028 -0.150235 -0.437982 1.196048
5.47313 1.11580 9.42778 0.052253 -0.129924 0.193591
0.16591 4.95547 5.45346 0.188989 -0.151079 0.607552
4.42436 0.06027 6.91025 -0.105626 -0.070870 0.052255
2.21586 2.49857 9.85146 0.129020 0.044188 -0.111717
10.10827 1.13204 8.93431 -0.182816 -0.017735 -0.000853
8.58971 8.92090 4.21571 0.115467 0.494007 0.316594
6.08496 1.70692 2.11961 -0.076212 0.072997 -0.083672
9.95874 7.09841 0.75428 0.148029 0.176010 -0.309930
8.81214 3.45431 7.34600 -0.007839 -0.078548 0.205834
6.14411 2.55368 6.98617 0.087128 0.104610 0.084967
1.50107 2.04182 2.42788 -0.196160 0.107198 -0.171957
5.88644 8.18802 5.42995 -0.040019 0.131638 -0.016989
0.24669 9.48746 6.52488 -0.074198 -0.093800 0.046706
5.05432 8.95197 2.56860 -0.063514 0.121430 -0.080266
0.27077 6.92902 7.83366 0.031480 -0.017763 0.046095
8.30687 5.98848 3.26607 -0.412579 -0.268643 0.067024
9.31426 1.31528 1.83843 -0.011994 -0.105217 -0.033130
6.19913 7.46976 9.29169 -0.388781 -0.195884 -0.102794
3.84577 6.03829 9.43906 0.176658 -0.359826 -0.027620
4.91998 4.63047 1.14490 -0.489130 0.030208 -0.575009
2.06329 0.91357 3.51580 -0.096335 -0.114242 -0.506568
2.42844 1.68135 1.10175 -0.008312 -0.107212 0.080302
3.60723 3.27670 9.36917 0.078806 0.145559 0.138640
5.55300 4.00481 6.51228 0.120898 -0.080061 0.128514
6.03160 8.10312 1.57923 0.046127 0.223790 0.089079
6.23100 6.59997 5.60946 -0.021005 -0.032407 0.067656
4.25800 0.42943 8.51290 -0.118421 -0.062680 -0.085044
5.17133 1.67031 0.76519 -0.190686 0.010842 -0.228149
8.14153 7.60180 3.40234 -0.105585 -0.395620 -0.173715
6.04060 2.41995 8.60420 0.238787 -0.006439 -0.078822
5.34013 1.31137 6.31581 0.057186 -0.002110 0.056758
0.49740 6.66586 9.45122 -0.060693 -0.057998 0.078430
1.56098 1.44071 8.79456 -0.058612 -0.185261 -0.202355
5.56248 2.91994 3.08697 -0.151372 0.523447 -0.217527
8.79176 6.85627 7.69552 -0.002842 -0.029933 -0.053688
1.03617 7.93476 1.49995 -0.122691 -0.069780 -0.049964
7.70298 2.48403 6.55124 -0.033804 -0.190369 0.049827
9.33925 2.54869 8.62542 0.010237 0.083525 0.006142
6.83715 5.25021 3.05511 0.424399 0.157041 -0.255595
4.96848 8.29334 4.07082 0.017969 0.083961 0.086671
5.04384 8.67261 6.79551 0.030072 0.046609 0.041888
9.80869 8.57899 5.27234 -0.025028 -0.139007 -0.061838
3.52917 8.84959 1.96048 0.075435 0.036217 0.135774
5.78984 0.25271 2.80567 -0.103661 0.061849 0.070344
0.80233 5.79399 6.73599 0.017917 0.040915 -0.085777
9.95841 3.51134 6.17226 -0.094459 0.045100 0.091938
8.97919 5.48506 4.69728 -0.027787 0.061009 -0.334628
9.80240 0.72636 0.35281 -0.175580 -0.092952 0.010489
6.81451 10.04988 9.55778 0.045609 -0.028734 0.055296
9.31372 0.14745 3.24304 -0.010878 -0.122737 0.014847
1.27766 3.98528 0.09244 0.706046 0.380645 -0.129005
9.30699 10.02034 7.87926 -0.031408 -0.043594 -0.034331
4.04720 5.48522 3.62363 -0.115666 0.161842 0.486267
7.20023 9.41775 5.28843 0.041876 -0.039118 0.065936
9.34955 5.65452 1.77698 0.114545 -0.047844 -0.171481
8.64050 8.19716 0.47395 0.025837 -0.134741 0.042340
3.20405 10.11271 5.74979 -0.012847 0.095050 0.282676
1.36259 4.55639 4.31960 -1.048648 0.714363 -0.332810
1.20811 8.32986 7.37909 0.029804 -0.026629 -0.029793
7.74308 2.03258 1.65869 0.091796 -0.001025 0.007759
0.73502 0.85716 5.92049 -0.202681 -0.000979 0.052394
2.82387 2.73110 5.33946 0.258483 0.571248 0.104398
3.69249 5.00492 4.94527 -0.044321 -1.451620 -1.203060
2.57120 4.05134 4.88898 1.018804 -0.089338 0.283295
9.05592 9.13915 0.38945 0.015427 -0.042569 -0.047259
3.18081 9.23266 5.23560 -0.029612 -0.083074 -0.067969
1.99853 7.97097 6.83450 0.017437 0.048496 0.037566
7.73010 2.69815 0.87266 -0.038626 0.044656 0.071445
0.09616 1.64841 6.01096 -0.087121 0.020403 0.055460
6.99756 9.71050 8.52749 -0.042903 0.031830 0.024159
9.35804 0.89512 4.06840 -0.001600 -0.049448 -0.060918
0.90680 4.57275 9.40076 0.468098 0.032647 0.159001
8.44354 0.41395 7.49589 0.015976 0.003411 0.009610
4.49094 6.46955 3.76123 0.101440 0.090131 -0.243510
7.57212 9.58381 6.29989 0.104928 0.074595 0.015450
0.05964 5.07741 2.10720 0.118070 -0.007991 -0.035846
7.68075 0.49945 9.83467 -0.032537 -0.013323 -0.015534
0.20181 9.95612 3.23527 0.015664 -0.020899 -0.039798
0.38794 3.81721 0.73276 0.794306 0.497646 0.301305
8.95833 9.16082 8.45655 0.009700 0.019823 0.027224
3.12677 5.68587 3.01364 0.200470 -0.245718 -0.233665
6.70711 0.17184 4.94854 0.011268 0.017792 -0.007919
8.76923 5.02006 1.08052 0.055669 0.032568 0.059281
3.63115 5.67802 5.65790 -0.076726 1.406567 1.028970
0.91263 3.95157 3.61709 0.093938 -0.375712 -0.199617
3.81619 2.69923 5.55043 0.383213 -0.130309 0.158345
-----------------------------------------------------------------------------------
total drift: 0.032464 -0.006202 -0.007658
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -627.8967402632 eV
energy without entropy= -627.8419031889 energy(sigma->0) = -627.87846124
d Force = 0.3423935E+00[-0.687E-01, 0.754E+00] d Energy = 0.3477450E+00-0.535E-02
d Force =-0.2474607E+02[-0.253E+02,-0.242E+02] d Ewald =-0.2474526E+02-0.812E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.347745 1 .order -0.342393 -0.753526 0.068739
(g-gl).g = 0.988E+00 g.g = 0.984E+00 gl.gl = 0.149E+01
g(Force) = 0.984E+00 g(Stress)= 0.000E+00 ortho =-0.109E-03
gamma = 0.66225
trial = 0.76607
opt step = 0.70425 (harmonic = 0.70203) maximal distance =0.04994770
next E = -627.899511 (d E = -0.35052)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 1) ---------------------------------------
eigenvalue-minimisations : 3810
total energy-change (2. order) :-0.1379867E-02 (-0.1007021E+00)
number of electron 378.9999938 magnetization
augmentation part 18.6539489 magnetization
free energy = -0.627898121772E+03 energy without entropy= -0.627843314949E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 2) ---------------------------------------
eigenvalue-minimisations : 4434
total energy-change (2. order) :-0.1757587E-02 (-0.2259685E-02)
number of electron 378.9999938 magnetization
augmentation part 18.6549986 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8843
0.8843
free energy = -0.627899879360E+03 energy without entropy= -0.627845064077E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 3) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.2543819E-03 (-0.5940533E-04)
number of electron 378.9999938 magnetization
augmentation part 18.6547236 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3298
1.0891 1.5704
free energy = -0.627899624978E+03 energy without entropy= -0.627844805645E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 4) ---------------------------------------
eigenvalue-minimisations : 4344
total energy-change (2. order) : 0.9117444E-04 (-0.4779322E-04)
number of electron 378.9999938 magnetization
augmentation part 18.6542993 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2516
1.8708 0.9420 0.9420
free energy = -0.627899533803E+03 energy without entropy= -0.627844712159E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 5) ---------------------------------------
eigenvalue-minimisations : 4497
total energy-change (2. order) :-0.1700868E-05 (-0.9943129E-05)
number of electron 378.9999938 magnetization
augmentation part 18.6542993 magnetization
free energy = -0.627899535504E+03 energy without entropy= -0.627844713163E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -87.0762 2 -84.9111 3 -87.4643 4 -85.9920 5 -86.5060
6 -86.5129 7 -85.9565 8 -86.6085 9 -86.5701 10 -86.6172
11 -87.0924 12 -86.1802 13 -86.5238 14 -85.8650 15 -86.9347
16 -86.4462 17 -86.1901 18 -86.8481 19 -85.9304 20 -86.7748
21 -85.7594 22 -87.1182 23 -86.5722 24 -86.6534 25 -86.2556
26 -73.1586 27 -73.3664 28 -73.1492 29 -72.6597 30 -72.4978
31 -72.5901 32 -73.0247 33 -72.7420 34 -73.1879 35 -72.9529
36 -72.6534 37 -72.6553 38 -72.6926 39 -73.1257 40 -72.3909
41 -72.6583 42 -72.6898 43 -72.0880 44 -72.6184 45 -72.6578
46 -72.5504 47 -72.7111 48 -73.0616 49 -73.2073 50 -72.1666
51 -72.5844 52 -73.0235 53 -72.6268 54 -72.4890 55 -72.7938
56 -72.9627 57 -50.0695 58 -50.1751 59 -50.4771 60 -49.9269
61 -50.6459 62 -49.8964 63 -50.1906 64 -64.8395 65 -65.0065
66 -64.6724 67 -64.6756 68 -65.3479 69 -64.5332 70 -64.9876
71 -64.4326 72 -29.0430 73 -35.6892 74 -36.0634 75 -35.6855
76 -36.1359 77 -35.5714 78 -34.5470 79 -34.4707 80 -33.9586
81 -34.4212 82 -33.9791 83 -34.4248 84 -34.3581 85 -34.4216
86 -34.3857 87 -34.2374 88 -34.2370 89 -33.5861 90 -34.2277
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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 -4241.81957 -3997.57202 -3669.19232 454.31068 -235.98250 400.01194
Hartree 2595.90159 2633.59753 2868.42754 73.62146 -169.44028 158.17168
E(xc) -1641.35505 -1640.86998 -1641.47591 0.53213 -0.27418 0.81903
Local -3615.24036 -3848.28022 -4423.87874 -490.00043 408.01787 -520.61258
n-local -106.65104 -102.05308 -98.19013 14.73133 0.35188 1.96137
augment 90.79184 88.32499 86.22557 -3.46167 -0.81240 -1.21667
Kinetic 6444.81675 6394.02512 6404.78698 -61.60934 -0.52625 -43.63127
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 3.8218235 4.5499957 4.0806570 -11.8758420 1.3341330 -4.4965048
in kB 5.8384839 6.9508905 6.2338959 -18.1423638 2.0381145 -6.8691741
external PRESSURE = 6.3410901 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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0.296E+02 0.291E+02 0.577E+02 -.322E+02 -.332E+02 -.625E+02 0.279E+01 0.373E+01 0.463E+01 0.980E-03 -.938E-03 0.244E-03
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-----------------------------------------------------------------------------------------------
0.367E+02 -.103E+03 -.376E+02 0.391E-12 -.110E-12 0.373E-13 -.367E+02 0.103E+03 0.376E+02 -.285E-01 0.372E-02 0.501E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.14731 6.52433 8.53970 -0.346611 -0.239201 0.440536
7.99710 5.42881 8.32886 0.035822 0.063231 0.025324
3.57613 4.65424 0.18650 -0.875386 -0.282711 -0.903868
2.12651 8.23514 2.71572 0.160564 -0.008981 -0.011049
6.94919 8.41813 0.24580 -0.186385 0.128415 0.149473
6.28247 5.45934 6.79939 -0.096566 -0.067531 -0.092897
2.18173 1.17134 5.13878 0.018903 -0.286066 -0.137735
5.39612 4.54898 2.71310 -0.119848 -0.346551 1.142160
5.47350 1.11624 9.42795 0.039794 -0.137746 0.156066
0.16636 4.95563 5.45356 0.154831 -0.131996 0.579278
4.42442 0.06001 6.91009 -0.101361 -0.051963 0.052630
2.21453 2.49920 9.85207 0.146417 0.049326 -0.114275
10.10806 1.13207 8.93475 -0.164954 -0.019616 -0.011936
8.58981 8.92167 4.21601 0.105324 0.438545 0.287122
6.08576 1.70601 2.11981 -0.075168 0.056757 -0.083407
9.95895 7.09885 0.75400 0.130171 0.152136 -0.285560
8.81253 3.45414 7.34575 -0.013319 -0.072423 0.195696
6.14328 2.55482 6.98558 0.086243 0.092096 0.079100
1.50246 2.04312 2.42889 -0.192392 0.085319 -0.171238
5.88600 8.18773 5.42957 -0.029172 0.120484 -0.010912
0.24706 9.48768 6.52491 -0.069602 -0.083719 0.043145
5.05403 8.95026 2.56840 -0.058414 0.137754 -0.072696
0.27014 6.92960 7.83412 0.042732 -0.020585 0.046444
8.30455 5.98754 3.26625 -0.319478 -0.221351 0.061962
9.31570 1.31636 1.83889 -0.026567 -0.107363 -0.032332
6.20030 7.46884 9.29066 -0.359390 -0.154583 -0.066501
3.84705 6.04054 9.43866 0.140606 -0.364855 -0.007982
4.92685 4.63122 1.14491 -0.597136 0.027625 -0.634586
2.06211 0.91069 3.51526 -0.082230 -0.073194 -0.487568
2.42813 1.68185 1.10165 -0.008837 -0.110329 0.097955
3.60698 3.27678 9.37110 0.074910 0.165136 0.130754
5.55187 4.00530 6.51102 0.122300 -0.070429 0.129906
6.03173 8.10254 1.57881 0.036320 0.215720 0.093537
6.23159 6.59953 5.60894 -0.028099 -0.019676 0.066698
4.25773 0.42935 8.51253 -0.101063 -0.055147 -0.071182
5.17211 1.66989 0.76505 -0.191413 0.021485 -0.199085
8.14203 7.60130 3.40202 -0.100166 -0.345104 -0.151193
6.04009 2.42039 8.60318 0.231649 -0.011525 -0.055640
5.34042 1.31162 6.31552 0.046556 -0.011458 0.055671
0.49758 6.66629 9.45159 -0.055833 -0.060202 0.060968
1.56133 1.44118 8.79444 -0.075026 -0.189369 -0.199428
5.56353 2.91814 3.08961 -0.150782 0.508951 -0.218561
8.79150 6.85649 7.69571 -0.009119 -0.031421 -0.052454
1.03602 7.93436 1.49981 -0.103927 -0.056881 -0.038631
7.70203 2.48485 6.55141 -0.014649 -0.187032 0.045491
9.33940 2.54870 8.62514 0.009638 0.079472 0.009150
6.83784 5.25242 3.05554 0.301936 0.077620 -0.262969
4.96765 8.29091 4.07062 0.022151 0.101656 0.077902
5.04374 8.67244 6.79532 0.032251 0.040497 0.040387
9.80887 8.57934 5.27256 -0.029718 -0.135032 -0.066236
3.52907 8.84961 1.96041 0.077493 0.033918 0.128797
5.79015 0.25112 2.80544 -0.104021 0.071463 0.064355
0.80223 5.79400 6.73710 0.015397 0.032274 -0.099154
9.95902 3.51100 6.17184 -0.094307 0.048915 0.088700
8.97829 5.48600 4.69709 0.011830 0.034766 -0.293810
9.80290 0.72672 0.35332 -0.171785 -0.091828 0.008393
6.81462 10.05004 9.55751 0.041127 -0.032729 0.057540
9.31368 0.14773 3.24287 -0.009442 -0.118616 0.015558
1.27396 3.98422 0.09252 0.723756 0.353455 -0.115039
9.30699 10.02031 7.87919 -0.029800 -0.040522 -0.029569
4.04689 5.48692 3.62484 -0.096873 0.135551 0.415008
7.19980 9.41739 5.28837 0.041211 -0.033479 0.059431
9.34937 5.65443 1.77708 0.115448 -0.037841 -0.161067
8.64085 8.19731 0.47395 0.004143 -0.120552 0.036300
3.20406 10.11263 5.74973 -0.010959 0.077225 0.260090
1.36210 4.55964 4.31648 -0.995040 0.636588 -0.304062
1.20817 8.32998 7.37894 0.026127 -0.027861 -0.023150
7.74379 2.03231 1.65782 0.082585 0.000068 0.016958
0.73612 0.85748 5.92070 -0.204071 -0.009598 0.052808
2.82336 2.73340 5.34400 0.259390 0.489459 0.080409
3.69263 5.00119 4.94257 -0.004026 -1.219734 -0.988610
2.57194 4.05137 4.88855 0.899656 -0.069213 0.239143
9.05594 9.13954 0.38960 0.014167 -0.046328 -0.046459
3.18117 9.23166 5.23544 -0.032544 -0.049481 -0.054287
1.99834 7.97088 6.83432 0.019977 0.046168 0.035741
7.73043 2.69811 0.87202 -0.039687 0.044626 0.070794
0.09666 1.64806 6.01055 -0.090709 0.026028 0.056906
6.99771 9.71035 8.52740 -0.042223 0.032018 0.022545
9.35786 0.89509 4.06842 0.000647 -0.046222 -0.058352
0.90540 4.57109 9.40142 0.446511 0.060324 0.125067
8.44350 0.41392 7.49588 0.016257 0.003389 0.009071
4.49107 6.47154 3.76297 0.091856 0.058995 -0.241513
7.57176 9.58355 6.29970 0.104262 0.073848 0.019432
0.05924 5.07694 2.10773 0.113946 -0.002806 -0.038925
7.68074 0.49951 9.83472 -0.029260 -0.013372 -0.015063
0.20169 9.95632 3.23539 0.016909 -0.021614 -0.038907
0.38356 3.81399 0.73098 0.786810 0.503458 0.307960
8.95827 9.16072 8.45651 0.010772 0.021320 0.025046
3.12514 5.68651 3.01616 0.213250 -0.240010 -0.246267
6.70716 0.17178 4.94852 0.010427 0.017122 -0.007136
8.76922 5.02029 1.08080 0.051356 0.025314 0.049923
3.63129 5.67804 5.65739 -0.067847 1.243958 0.895441
0.91140 3.95052 3.61596 0.111906 -0.338661 -0.164847
3.81740 2.69831 5.54946 0.358867 -0.117971 0.157366
-----------------------------------------------------------------------------------
total drift: 0.014494 -0.004336 0.014722
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -627.8995355042 eV
energy without entropy= -627.8447131626 energy(sigma->0) = -627.88126139
d Force = 0.2810861E-02[ 0.745E-04, 0.555E-02] d Energy = 0.2795241E-02 0.156E-04
d Force = 0.2039231E+01[ 0.204E+01, 0.204E+01] d Ewald = 0.2039227E+01 0.439E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.1168832E+00 (-0.1039213E+02)
number of electron 379.0000059 magnetization
augmentation part 18.6691788 magnetization
free energy = -0.628016417028E+03 energy without entropy= -0.627961517221E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 2) ---------------------------------------
eigenvalue-minimisations : 4398
total energy-change (2. order) :-0.1993918E+00 (-0.2496429E+00)
number of electron 379.0000059 magnetization
augmentation part 18.6831517 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8701
0.8701
free energy = -0.628215808870E+03 energy without entropy= -0.628160898908E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 3) ---------------------------------------
eigenvalue-minimisations : 4470
total energy-change (2. order) : 0.2503886E-01 (-0.6456716E-02)
number of electron 379.0000058 magnetization
augmentation part 18.6735744 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2833
1.1509 1.4158
free energy = -0.628190770010E+03 energy without entropy= -0.628135853208E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 4) ---------------------------------------
eigenvalue-minimisations : 4371
total energy-change (2. order) : 0.8205325E-02 (-0.4193120E-02)
number of electron 379.0000058 magnetization
augmentation part 18.6688357 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2760
1.7839 0.9538 1.0902
free energy = -0.628182564685E+03 energy without entropy= -0.628127658391E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 5) ---------------------------------------
eigenvalue-minimisations : 4434
total energy-change (2. order) :-0.3496561E-03 (-0.8482907E-03)
number of electron 379.0000059 magnetization
augmentation part 18.6700368 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3131
2.2564 1.0853 1.0853 0.8256
free energy = -0.628182914341E+03 energy without entropy= -0.628128011650E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 6) ---------------------------------------
eigenvalue-minimisations : 4389
total energy-change (2. order) :-0.1043078E-03 (-0.2448633E-03)
number of electron 379.0000058 magnetization
augmentation part 18.6695088 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2707
2.2660 1.0819 1.0819 0.9617 0.9617
free energy = -0.628183018649E+03 energy without entropy= -0.628128117729E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 7) ---------------------------------------
eigenvalue-minimisations : 4326
total energy-change (2. order) : 0.5090209E-04 (-0.2993493E-04)
number of electron 379.0000058 magnetization
augmentation part 18.6702133 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3406
2.5587 1.3490 1.3490 1.0081 1.0081 0.7708
free energy = -0.628182967747E+03 energy without entropy= -0.628128066432E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 8) ---------------------------------------
eigenvalue-minimisations : 4470
total energy-change (2. order) : 0.3794277E-05 (-0.1384317E-04)
number of electron 379.0000059 magnetization
augmentation part 18.6702295 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3282
2.6290 1.4885 1.4885 0.9738 0.9738 0.8991 0.8445
free energy = -0.628182963953E+03 energy without entropy= -0.628128062997E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 9) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) : 0.1937991E-05 (-0.1242164E-05)
number of electron 379.0000059 magnetization
augmentation part 18.6702295 magnetization
free energy = -0.628182962015E+03 energy without entropy= -0.628128061167E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
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16 -86.4400 17 -86.1737 18 -86.8496 19 -85.8885 20 -86.7611
21 -85.8151 22 -87.1188 23 -86.6291 24 -86.6368 25 -86.2693
26 -73.0940 27 -73.2110 28 -72.9810 29 -72.6709 30 -72.4846
31 -72.5953 32 -73.0427 33 -72.7366 34 -73.1738 35 -73.0015
36 -72.6742 37 -72.6103 38 -72.6813 39 -73.1327 40 -72.4397
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46 -72.5648 47 -72.7302 48 -73.0353 49 -73.1803 50 -72.2097
51 -72.6100 52 -73.0895 53 -72.6940 54 -72.4763 55 -72.7064
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86 -34.4209 87 -34.1445 88 -34.2738 89 -33.6008 90 -34.2358
91 -34.2098 92 -35.1345 93 -35.5513 94 -35.6526
E-fermi : 4.3606 XC(G=0): -9.0621 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 -4227.85179 -3985.66900 -3680.35937 443.48851 -228.59700 390.97065
Hartree 2600.23342 2640.15441 2871.17331 62.91160 -164.36417 154.88621
E(xc) -1641.75826 -1641.25434 -1641.78743 0.55988 -0.24436 0.84086
Local -3634.08043 -3865.89565 -4417.13918 -467.78137 395.27568 -508.67659
n-local -105.50636 -101.77269 -98.96679 14.03693 0.38098 1.42916
augment 90.78009 88.42274 86.43949 -3.42205 -0.82144 -1.18374
Kinetic 6445.80028 6395.56392 6406.70487 -61.65935 -1.61994 -43.34859
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.9946031 6.9270649 3.4425742 -11.8658512 0.0097467 -5.0820402
in kB 7.6301037 10.5822671 5.2591162 -18.1271011 0.0148897 -7.7636787
external PRESSURE = 7.8238290 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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0.161E+02 -.498E+02 -.548E+02 -.164E+02 0.538E+02 0.589E+02 0.353E+00 -.443E+01 -.490E+01 -.491E-03 0.474E-03 0.288E-03
0.283E+02 0.294E+02 0.594E+02 -.311E+02 -.339E+02 -.648E+02 0.268E+01 0.389E+01 0.494E+01 0.485E-03 -.742E-03 0.155E-03
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-----------------------------------------------------------------------------------------------
0.478E+02 -.103E+03 -.317E+02 -.284E-13 0.204E-13 -.533E-13 -.478E+02 0.103E+03 0.317E+02 0.117E-02 -.841E-02 -.447E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.13756 6.50506 8.54819 -0.338854 -0.199625 0.600465
7.99760 5.43497 8.33032 -0.040683 0.003987 0.023958
3.54038 4.62256 0.17910 -1.363541 0.413229 -1.108954
2.13116 8.23167 2.71667 0.088852 -0.013250 -0.075071
6.94709 8.41949 0.24754 -0.271829 -0.052977 0.103542
6.27992 5.45691 6.80038 -0.010223 0.090907 0.020200
2.17493 1.15312 5.13822 -0.005211 0.396233 -0.307250
5.39504 4.56422 2.72220 -0.604486 -0.386337 -0.130742
5.47144 1.10852 9.43099 0.131929 0.037653 0.090167
0.16701 4.95047 5.46951 -0.213144 -0.120030 0.030858
4.42093 0.06068 6.91296 0.108353 -0.129553 0.112658
2.23015 2.49523 9.84352 -0.219461 -0.385203 -0.090864
10.10508 1.13127 8.93063 -0.200706 0.006388 0.108170
8.59197 8.92778 4.22176 -0.121174 -0.069494 -0.046462
6.07670 1.71550 2.11572 -0.097436 0.253956 -0.113369
9.96094 7.09953 0.74807 0.054395 0.100258 -0.119133
8.80888 3.45347 7.35355 -0.075234 -0.029870 0.114578
6.15288 2.54772 6.99289 0.066491 -0.004546 0.054355
1.48492 2.03454 2.41530 -0.241610 0.326573 -0.167414
5.88891 8.19365 5.43247 -0.053912 0.040886 0.021732
0.24186 9.48335 6.52596 -0.108424 -0.173810 0.023034
5.05477 8.96886 2.56796 -0.059957 -0.095817 0.060399
0.27679 6.92398 7.83149 -0.142152 0.002245 0.043175
8.31508 5.98913 3.26654 -0.453814 -0.450383 -0.012980
9.30267 1.30402 1.83396 0.115290 -0.060640 0.033430
6.17986 7.47217 9.29752 -0.374008 -0.198021 -0.070728
3.84022 6.01067 9.44182 0.082567 -0.114459 -0.251353
4.85079 4.62561 1.12637 0.533148 -0.012257 1.092277
2.06982 0.93317 3.50571 -0.119054 -0.419494 -0.170106
2.43055 1.67436 1.10531 -0.003444 0.039772 -0.319779
3.61126 3.28086 9.35838 0.116894 -0.506879 -0.263964
5.56508 3.99903 6.52559 -0.027455 -0.120270 0.004043
6.03168 8.11372 1.58516 0.072289 0.256980 0.071178
6.22568 6.60276 5.61537 -0.032539 -0.013142 -0.000170
4.25710 0.42845 8.51366 -0.159300 -0.046196 -0.021029
5.15988 1.67407 0.76045 -0.109795 -0.040133 -0.115777
8.13488 7.59554 3.40039 -0.007619 0.122106 0.075832
6.05119 2.41632 8.61033 0.177634 -0.139663 -0.028140
5.33929 1.30921 6.31963 0.099155 0.071793 0.087865
0.49435 6.66087 9.45018 0.017639 -0.048218 -0.047745
1.55615 1.43166 8.78973 0.130529 0.010700 -0.038993
5.55013 2.94840 3.06068 -0.035023 -0.172048 -0.087663
8.79345 6.85371 7.69255 0.164962 0.032166 -0.076511
1.03432 7.93616 1.49986 -0.036665 -0.044630 -0.007496
7.70969 2.47246 6.55128 -0.053943 -0.160848 0.086491
9.33837 2.55086 8.62777 0.063932 -0.017109 0.110857
6.84077 5.23578 3.04419 0.692633 0.416538 -0.215125
4.97534 8.31464 4.07456 -0.060492 -0.004883 0.011109
5.04557 8.67512 6.79812 0.001136 0.112951 0.013147
9.80643 8.57241 5.26877 0.150348 -0.097935 0.145981
3.53214 8.85045 1.96471 -0.003141 0.072806 0.083391
5.78441 0.26684 2.80924 -0.081891 0.164675 0.080968
0.80350 5.79486 6.72472 0.164842 0.285901 0.350057
9.95105 3.51532 6.17802 -0.144351 -0.194324 0.303255
8.98629 5.47894 4.69019 -0.096630 0.074913 -0.198931
9.79360 0.72097 0.34920 -0.177040 -0.097412 -0.052234
6.81490 10.04772 9.56153 0.022733 -0.008895 -0.000876
9.31370 0.14181 3.24480 0.017317 -0.013073 -0.064215
1.32663 4.00359 0.08852 0.560075 0.485362 0.054641
9.30614 10.01936 7.87891 -0.052492 -0.054777 -0.041309
4.04673 5.47634 3.62656 -0.186291 0.254286 0.155196
7.20463 9.41951 5.29058 -0.010768 0.061849 0.123557
9.35422 5.65406 1.77153 0.086584 0.006241 -0.129775
8.63799 8.19247 0.47496 0.045354 -0.034072 -0.008730
3.20359 10.11554 5.75778 -0.175453 -0.099164 0.101706
1.33736 4.55041 4.33434 0.423172 0.554154 0.020968
1.20839 8.32812 7.37957 -0.000369 -0.005893 -0.031730
7.74013 2.03463 1.66576 -0.038839 -0.019613 -0.018239
0.72081 0.85440 5.92040 0.067869 0.035378 -0.099087
2.83522 2.72795 5.30745 0.250058 0.053558 0.435395
3.69135 4.99762 4.93695 0.270876 0.595502 0.904371
2.59171 4.04909 4.89923 -0.406597 0.157805 -0.354139
9.05615 9.13489 0.38696 -0.025021 -0.086074 -0.047891
3.17715 9.23876 5.23524 0.019848 -0.086656 -0.013924
2.00055 7.97295 6.83692 0.052780 0.040328 0.012389
7.72641 2.69971 0.87954 -0.010946 0.067368 0.066032
0.08977 1.65175 6.01572 -0.082776 0.019980 0.037810
6.99526 9.71255 8.52880 -0.049404 0.018350 0.040528
9.35940 0.89396 4.06655 -0.003941 -0.047059 -0.076702
0.93042 4.58706 9.39939 0.543760 -0.083973 0.217170
8.44436 0.41421 7.49617 -0.014771 0.007162 -0.005064
4.49260 6.45618 3.74108 0.150355 0.350122 -0.082895
7.57788 9.58789 6.30189 0.085301 0.079106 -0.010947
0.06594 5.08087 2.10206 0.120229 -0.025986 -0.007032
7.68001 0.49859 9.83385 -0.011187 0.009819 0.002725
0.20327 9.95402 3.23320 0.002266 -0.030458 -0.046339
0.44392 3.85618 0.75518 0.984173 0.480534 0.135898
8.95911 9.16222 8.45762 -0.020583 -0.018772 0.058921
3.14530 5.67403 2.98745 0.121110 -0.254554 -0.107703
6.70703 0.17277 4.94855 0.044953 -0.025636 0.021795
8.77080 5.01900 1.07989 0.056433 0.011917 0.031575
3.62815 5.71402 5.68776 0.003167 -0.347359 -0.779803
0.92514 3.94965 3.62078 -0.120427 -0.537696 -0.432154
3.81749 2.70277 5.56236 0.392675 -0.223267 0.118697
-----------------------------------------------------------------------------------
total drift: 0.031304 -0.022392 -0.003844
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -628.1829620148 eV
energy without entropy= -628.1280611672 energy(sigma->0) = -628.16466173
d Force = 0.2862029E+00[ 0.473E-01, 0.525E+00] d Energy = 0.2834265E+00 0.278E-02
d Force =-0.1470414E+02[-0.157E+02,-0.137E+02] d Ewald =-0.1470382E+02-0.321E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.283427 1 .order -0.286203 -0.525066 -0.047340
(g-gl).g = 0.863E+00 g.g = 0.873E+00 gl.gl = 0.984E+00
g(Force) = 0.873E+00 g(Stress)= 0.000E+00 ortho =-0.120E-02
gamma = 0.87770
trial = 0.60240
opt step = 0.66448 (harmonic = 0.66210) maximal distance =0.06658628
next E = -628.185398 (d E = -0.28586)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 1) ---------------------------------------
eigenvalue-minimisations : 3822
total energy-change (2. order) :-0.8092652E-03 (-0.1105952E+00)
number of electron 379.0000059 magnetization
augmentation part 18.6715703 magnetization
free energy = -0.628183773218E+03 energy without entropy= -0.628128865970E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 2) ---------------------------------------
eigenvalue-minimisations : 4389
total energy-change (2. order) :-0.1961943E-02 (-0.2530667E-02)
number of electron 379.0000059 magnetization
augmentation part 18.6713459 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8882
0.8882
free energy = -0.628185735161E+03 energy without entropy= -0.628130828424E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 3) ---------------------------------------
eigenvalue-minimisations : 4470
total energy-change (2. order) : 0.2653652E-03 (-0.6556755E-04)
number of electron 379.0000059 magnetization
augmentation part 18.6715301 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3106
1.1090 1.5121
free energy = -0.628185469796E+03 energy without entropy= -0.628130562152E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 4) ---------------------------------------
eigenvalue-minimisations : 4353
total energy-change (2. order) : 0.8290357E-04 (-0.4581544E-04)
number of electron 379.0000059 magnetization
augmentation part 18.6716581 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2670
1.8156 0.9926 0.9926
free energy = -0.628185386892E+03 energy without entropy= -0.628130480033E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 5) ---------------------------------------
eigenvalue-minimisations : 4380
total energy-change (2. order) :-0.3207104E-05 (-0.9315436E-05)
number of electron 379.0000059 magnetization
augmentation part 18.6716581 magnetization
free energy = -0.628185390099E+03 energy without entropy= -0.628130483680E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
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6 -86.4920 7 -86.0436 8 -86.6001 9 -86.5918 10 -86.4503
11 -87.1118 12 -86.2460 13 -86.5375 14 -85.8786 15 -86.9851
16 -86.4394 17 -86.1723 18 -86.8498 19 -85.8845 20 -86.7600
21 -85.8209 22 -87.1191 23 -86.6350 24 -86.6348 25 -86.2709
26 -73.0872 27 -73.1942 28 -72.9623 29 -72.6722 30 -72.4827
31 -72.5952 32 -73.0451 33 -72.7362 34 -73.1726 35 -73.0065
36 -72.6760 37 -72.6058 38 -72.6801 39 -73.1334 40 -72.4447
41 -72.6781 42 -72.7193 43 -72.0978 44 -72.6196 45 -72.6512
46 -72.5667 47 -72.7318 48 -73.0332 49 -73.1779 50 -72.2141
51 -72.6128 52 -73.0964 53 -72.7008 54 -72.4753 55 -72.6975
56 -72.9787 57 -50.0918 58 -50.2124 59 -50.3965 60 -49.9482
61 -50.6884 62 -49.9118 63 -50.1578 64 -64.8476 65 -65.0989
66 -64.4767 67 -64.7311 68 -65.3818 69 -64.6171 70 -64.9749
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81 -34.4639 82 -34.0960 83 -34.4410 84 -34.3325 85 -34.4622
86 -34.4246 87 -34.1341 88 -34.2779 89 -33.6018 90 -34.2369
91 -34.2075 92 -35.0902 93 -35.5487 94 -35.6502
E-fermi : 4.3676 XC(G=0): -9.0617 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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total charge-density along one line
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4226.37676 -3984.47611 -3681.39505 442.38797 -227.78992 389.91310
Hartree 2600.72759 2640.82188 2871.52695 61.81384 -163.81961 154.50939
E(xc) -1641.80102 -1641.29431 -1641.82034 0.56268 -0.24138 0.84269
Local -3636.11874 -3867.65416 -4416.60549 -465.51920 393.91033 -507.29199
n-local -105.36531 -101.75423 -99.02817 13.97184 0.38734 1.37080
augment 90.77661 88.42904 86.45793 -3.41768 -0.82263 -1.17920
Kinetic 6445.92871 6395.73918 6406.91813 -61.65404 -1.72870 -43.30240
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.1487601 7.1889447 3.4316203 -11.8545942 -0.1045633 -5.1376149
in kB 7.8656046 10.9823328 5.2423822 -18.1099042 -0.1597382 -7.8485785
external PRESSURE = 8.0301066 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 -.165E+02 0.153E+02 -.112E+02 0.129E+02 -.139E+02 -.294E+01 0.365E+01 -.155E+01 0.464E-03 -.248E-02 0.130E-02
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0.282E+02 0.295E+02 0.596E+02 -.310E+02 -.339E+02 -.650E+02 0.266E+01 0.390E+01 0.498E+01 0.333E-04 -.913E-03 -.676E-03
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-----------------------------------------------------------------------------------------------
0.490E+02 -.103E+03 -.310E+02 0.519E-12 0.118E-12 -.178E-13 -.489E+02 0.103E+03 0.310E+02 0.169E-01 -.966E-02 0.118E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.13656 6.50307 8.54907 -0.339008 -0.194058 0.618307
7.99766 5.43560 8.33047 -0.049248 -0.003842 0.023891
3.53670 4.61929 0.17833 -1.423473 0.485399 -1.133079
2.13164 8.23132 2.71677 0.081945 -0.014294 -0.080766
6.94687 8.41963 0.24772 -0.280741 -0.072116 0.098776
6.27966 5.45666 6.80048 -0.001646 0.107492 0.031866
2.17422 1.15125 5.13816 -0.005601 0.465727 -0.324784
5.39493 4.56579 2.72314 -0.656269 -0.388482 -0.246246
5.47122 1.10773 9.43130 0.141629 0.057825 0.084462
0.16708 4.94993 5.47116 -0.253849 -0.121967 -0.025437
4.42057 0.06075 6.91326 0.131166 -0.136748 0.118613
2.23176 2.49482 9.84264 -0.257687 -0.427924 -0.086736
10.10477 1.13119 8.93020 -0.204481 0.009088 0.120966
8.59220 8.92841 4.22235 -0.144467 -0.120480 -0.080237
6.07577 1.71647 2.11530 -0.100170 0.274693 -0.115505
9.96115 7.09960 0.74746 0.047546 0.095143 -0.102721
8.80850 3.45340 7.35435 -0.081056 -0.025011 0.104549
6.15387 2.54699 6.99365 0.061276 -0.012091 0.049861
1.48311 2.03365 2.41390 -0.251124 0.348938 -0.176856
5.88921 8.19426 5.43277 -0.056391 0.031701 0.024677
0.24133 9.48290 6.52607 -0.111416 -0.183986 0.020817
5.05484 8.97078 2.56791 -0.059323 -0.118665 0.074447
0.27748 6.92340 7.83122 -0.161862 0.004556 0.042603
8.31617 5.98929 3.26657 -0.467976 -0.470985 -0.018837
9.30133 1.30275 1.83345 0.131873 -0.057629 0.039187
6.17776 7.47251 9.29823 -0.376081 -0.202514 -0.071246
3.83952 6.00759 9.44215 0.078617 -0.084700 -0.279837
4.84295 4.62503 1.12446 0.659613 -0.015433 1.265595
2.07061 0.93549 3.50472 -0.122778 -0.454319 -0.136279
2.43080 1.67359 1.10569 -0.003008 0.054512 -0.361554
3.61170 3.28128 9.35707 0.124373 -0.580956 -0.311051
5.56644 3.99838 6.52709 -0.042677 -0.125348 -0.008528
6.03167 8.11487 1.58581 0.075672 0.261942 0.069174
6.22508 6.60309 5.61603 -0.032911 -0.011813 -0.006728
4.25704 0.42835 8.51378 -0.165489 -0.045522 -0.015947
5.15861 1.67450 0.75998 -0.101772 -0.046682 -0.107144
8.13414 7.59494 3.40023 0.001576 0.168376 0.098179
6.05233 2.41590 8.61106 0.172375 -0.152674 -0.025361
5.33917 1.30896 6.32005 0.104509 0.080028 0.091580
0.49402 6.66032 9.45004 0.025287 -0.047065 -0.058974
1.55561 1.43068 8.78925 0.151489 0.031268 -0.022532
5.54875 2.95152 3.05770 -0.023329 -0.247458 -0.075604
8.79365 6.85342 7.69222 0.183059 0.039034 -0.078838
1.03414 7.93635 1.49987 -0.029669 -0.043147 -0.004028
7.71048 2.47119 6.55127 -0.057791 -0.158467 0.090868
9.33827 2.55108 8.62804 0.069943 -0.027460 0.121533
6.84107 5.23407 3.04302 0.733162 0.451566 -0.209529
4.97614 8.31708 4.07497 -0.068497 -0.015403 0.005109
5.04576 8.67540 6.79841 -0.002160 0.120363 0.009977
9.80618 8.57169 5.26838 0.168977 -0.094485 0.167899
3.53246 8.85054 1.96515 -0.011128 0.076779 0.079210
5.78382 0.26846 2.80963 -0.079495 0.174232 0.082772
0.80363 5.79494 6.72344 0.182262 0.313884 0.398506
9.95022 3.51577 6.17866 -0.149447 -0.220686 0.325600
8.98712 5.47821 4.68948 -0.107661 0.079242 -0.189171
9.79264 0.72038 0.34877 -0.177596 -0.097968 -0.058721
6.81492 10.04749 9.56195 0.020806 -0.006398 -0.007230
9.31370 0.14120 3.24499 0.020848 -0.001865 -0.072409
1.33206 4.00559 0.08811 0.537800 0.499888 0.073757
9.30605 10.01927 7.87888 -0.054629 -0.056383 -0.042448
4.04671 5.47525 3.62674 -0.198465 0.268295 0.129148
7.20513 9.41973 5.29080 -0.016782 0.071616 0.130102
9.35472 5.65402 1.77096 0.083300 0.010802 -0.126138
8.63770 8.19197 0.47506 0.049488 -0.025000 -0.013356
3.20354 10.11584 5.75861 -0.192481 -0.117631 0.085203
1.33481 4.54946 4.33618 0.562707 0.547131 0.048174
1.20842 8.32792 7.37963 -0.002833 -0.003417 -0.032855
7.73975 2.03487 1.66658 -0.050950 -0.021905 -0.022052
0.71923 0.85408 5.92037 0.095109 0.039681 -0.114162
2.83645 2.72739 5.30369 0.255056 0.009015 0.473584
3.69121 4.99726 4.93637 0.302414 0.754253 1.065921
2.59375 4.04886 4.90034 -0.533272 0.175985 -0.407903
9.05617 9.13441 0.38668 -0.029089 -0.090238 -0.047936
3.17674 9.23949 5.23522 0.025349 -0.090509 -0.009692
2.00078 7.97316 6.83718 0.056016 0.039759 0.010153
7.72599 2.69988 0.88032 -0.007987 0.069640 0.065704
0.08906 1.65213 6.01625 -0.081545 0.019045 0.035790
6.99501 9.71278 8.52894 -0.050087 0.016886 0.042410
9.35956 0.89384 4.06636 -0.004414 -0.047189 -0.078630
0.93300 4.58870 9.39918 0.554035 -0.098658 0.226916
8.44445 0.41424 7.49620 -0.017910 0.007560 -0.006470
4.49276 6.45460 3.73882 0.156490 0.379953 -0.066926
7.57851 9.58834 6.30211 0.083315 0.079584 -0.014049
0.06663 5.08128 2.10147 0.121040 -0.028482 -0.003709
7.67993 0.49850 9.83376 -0.009334 0.012201 0.004600
0.20343 9.95378 3.23298 0.000733 -0.031429 -0.047037
0.45014 3.86052 0.75767 1.004700 0.477247 0.116020
8.95920 9.16237 8.45773 -0.023761 -0.022896 0.062446
3.14738 5.67274 2.98449 0.112576 -0.256244 -0.092439
6.70702 0.17287 4.94855 0.048623 -0.029966 0.024794
8.77096 5.01887 1.07980 0.057060 0.010530 0.029820
3.62783 5.71773 5.69090 0.008102 -0.481543 -0.919349
0.92656 3.94956 3.62128 -0.142147 -0.556961 -0.459646
3.81750 2.70323 5.56369 0.391041 -0.233767 0.113146
-----------------------------------------------------------------------------------
total drift: 0.030016 -0.022661 -0.009620
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -628.1853900994 eV
energy without entropy= -628.1304836796 energy(sigma->0) = -628.16708796
d Force = 0.2454988E-02[ 0.313E-04, 0.488E-02] d Energy = 0.2428085E-02 0.269E-04
d Force =-0.1632225E+01[-0.164E+01,-0.162E+01] d Ewald =-0.1632225E+01 0.229E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.2093370E+00 (-0.5643620E+01)
number of electron 379.0000029 magnetization
augmentation part 18.6774358 magnetization
free energy = -0.628394723896E+03 energy without entropy= -0.628339895890E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 2) ---------------------------------------
eigenvalue-minimisations : 4380
total energy-change (2. order) :-0.1096098E+00 (-0.1298822E+00)
number of electron 379.0000029 magnetization
augmentation part 18.6832384 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8347
0.8347
free energy = -0.628504333702E+03 energy without entropy= -0.628449497285E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 3) ---------------------------------------
eigenvalue-minimisations : 4497
total energy-change (2. order) : 0.1102928E-01 (-0.2694487E-02)
number of electron 379.0000029 magnetization
augmentation part 18.6784520 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3661
1.0978 1.6345
free energy = -0.628493304427E+03 energy without entropy= -0.628438465026E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 4) ---------------------------------------
eigenvalue-minimisations : 4344
total energy-change (2. order) : 0.3710907E-02 (-0.2526522E-02)
number of electron 379.0000028 magnetization
augmentation part 18.6754764 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2671
1.9038 1.0147 0.8827
free energy = -0.628489593519E+03 energy without entropy= -0.628434762045E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 5) ---------------------------------------
eigenvalue-minimisations : 4587
total energy-change (2. order) :-0.4249557E-04 (-0.5039679E-03)
number of electron 379.0000029 magnetization
augmentation part 18.6758045 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2980
2.2680 1.0377 1.0377 0.8485
free energy = -0.628489636015E+03 energy without entropy= -0.628434806108E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 6) ---------------------------------------
eigenvalue-minimisations : 4407
total energy-change (2. order) :-0.5154865E-04 (-0.1957179E-03)
number of electron 379.0000029 magnetization
augmentation part 18.6762056 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2684
2.3050 0.9986 0.9986 1.0200 1.0200
free energy = -0.628489687564E+03 energy without entropy= -0.628434859268E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 7) ---------------------------------------
eigenvalue-minimisations : 4434
total energy-change (2. order) : 0.2542015E-04 (-0.2233016E-04)
number of electron 379.0000029 magnetization
augmentation part 18.6761433 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3203
2.5353 1.0239 1.0239 1.2814 1.2814 0.7757
free energy = -0.628489662144E+03 energy without entropy= -0.628434833864E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 8) ---------------------------------------
eigenvalue-minimisations : 4425
total energy-change (2. order) : 0.3621717E-06 (-0.7921572E-05)
number of electron 379.0000029 magnetization
augmentation part 18.6761433 magnetization
free energy = -0.628489661781E+03 energy without entropy= -0.628434833767E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
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6 -86.4777 7 -86.0540 8 -86.5626 9 -86.5916 10 -86.4453
11 -87.0729 12 -86.3135 13 -86.5727 14 -85.8635 15 -86.9917
16 -86.4127 17 -86.1737 18 -86.8087 19 -85.9341 20 -86.7479
21 -85.8137 22 -87.1206 23 -86.6186 24 -86.5452 25 -86.3123
26 -73.0865 27 -73.2873 28 -72.7579 29 -72.6673 30 -72.5214
31 -72.5999 32 -73.0231 33 -72.7727 34 -73.1559 35 -72.9974
36 -72.6904 37 -72.5089 38 -72.6629 39 -73.0936 40 -72.4773
41 -72.7264 42 -72.7537 43 -72.1038 44 -72.6210 45 -72.6386
46 -72.6083 47 -72.6798 48 -73.0179 49 -73.1487 50 -72.2054
51 -72.6470 52 -73.0810 53 -72.7178 54 -72.5202 55 -72.6584
56 -73.0290 57 -50.1088 58 -50.2311 59 -50.4304 60 -49.9566
61 -50.7013 62 -49.9005 63 -50.1017 64 -64.8443 65 -65.0693
66 -64.4581 67 -64.7137 68 -65.3976 69 -64.6096 70 -64.9514
71 -64.5193 72 -28.9926 73 -35.6950 74 -36.1085 75 -35.7377
76 -36.1830 77 -35.5897 78 -34.5968 79 -34.5275 80 -34.0339
81 -34.4868 82 -34.1176 83 -34.4474 84 -34.2881 85 -34.4970
86 -34.4423 87 -34.2015 88 -34.2966 89 -33.6564 90 -34.2300
91 -34.1687 92 -35.1400 93 -35.3466 94 -35.5921
E-fermi : 4.3199 XC(G=0): -9.0593 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
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3 -17.8961 2.00000
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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 -4210.96758 -3985.95668 -3690.96961 427.90042 -219.81240 376.47971
Hartree 2610.33582 2638.34910 2869.40144 52.39336 -160.41734 152.47151
E(xc) -1641.89272 -1641.44606 -1641.96303 0.55673 -0.21294 0.90566
Local -3661.83992 -3863.41349 -4405.18581 -442.38111 382.78755 -493.20614
n-local -105.48029 -101.68256 -99.19985 13.76467 0.40488 0.19235
augment 90.78358 88.44856 86.57670 -3.37776 -0.85359 -1.10351
Kinetic 6445.50927 6396.16710 6408.03745 -61.29299 -2.46051 -43.09263
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 3.8258284 7.8436282 4.0749523 -12.4366818 -0.5643506 -7.3530541
in kB 5.8446021 11.9824729 6.2251811 -18.9991417 -0.8621413 -11.2330377
external PRESSURE = 8.0174187 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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-----------------------------------------------------------------------------------------------
0.454E+02 -.106E+03 -.314E+02 -.142E-12 0.126E-12 0.249E-12 -.454E+02 0.106E+03 0.314E+02 0.598E-02 0.122E-01 0.555E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.12285 6.48549 8.56747 0.011319 -0.147430 0.191422
7.99703 5.43990 8.33198 -0.082164 -0.014784 0.008661
3.48282 4.60649 0.15041 -0.503589 0.514043 -0.214637
2.13658 8.22857 2.71583 -0.021452 -0.033534 -0.085166
6.93976 8.41915 0.25094 -0.147023 -0.173257 -0.058468
6.27781 5.45708 6.80182 -0.062998 0.118322 0.157511
2.16927 1.14761 5.13127 0.061837 0.555087 -0.217641
5.38104 4.56886 2.72469 -0.270866 0.028548 -0.477883
5.47259 1.10340 9.43515 0.063322 0.096093 -0.114505
0.16247 4.94383 5.48199 -0.344485 0.042034 -0.158777
4.42070 0.05849 6.91767 0.096926 -0.023888 -0.006188
2.23771 2.48343 9.83482 -0.251571 -0.414370 -0.151550
10.09856 1.13080 8.92969 -0.077466 -0.066048 0.060980
8.59084 8.93034 4.22483 -0.126511 -0.389391 -0.140852
6.06733 1.72871 2.11009 -0.083015 0.101239 -0.137890
9.96351 7.10199 0.74119 -0.054147 -0.022563 0.065654
8.80429 3.45242 7.36198 -0.233863 -0.030195 0.117599
6.16191 2.54170 6.99984 -0.036837 -0.074183 0.002796
1.46562 2.03453 2.40072 -0.068752 0.214458 -0.089290
5.89015 8.19909 5.43532 -0.040735 -0.017247 0.063490
0.23540 9.47614 6.52723 0.019130 -0.042506 -0.036760
5.05418 8.98163 2.56908 0.009248 -0.038133 0.211980
0.27896 6.91950 7.83020 -0.117698 0.157775 0.047283
8.31429 5.98100 3.26640 -0.198264 -0.082928 -0.195074
9.29471 1.29283 1.83073 0.059319 -0.018984 0.051574
6.15571 7.47082 9.30169 -0.239524 -0.044470 0.140469
3.83624 5.98466 9.43879 -0.284399 0.074841 -0.221113
4.80209 4.62074 1.13659 -0.002279 0.044345 0.732517
2.07364 0.94238 3.49521 -0.238465 -0.407582 -0.153322
2.43247 1.66935 1.10106 -0.114299 0.118077 -0.307038
3.61723 3.27255 9.34181 0.046050 -0.772325 -0.399857
5.57497 3.99142 6.53727 -0.071287 -0.035689 -0.064441
6.03315 8.12806 1.59171 0.060356 0.202329 0.072572
6.22022 6.60515 5.62047 -0.044260 0.032094 -0.040203
4.25329 0.42680 8.51426 -0.076177 0.015684 0.139841
5.14788 1.67653 0.75457 -0.041081 -0.057724 0.030825
8.12909 7.59421 3.40103 0.060169 0.122843 0.153715
6.06367 2.40995 8.61564 0.150463 -0.203596 0.044345
5.34046 1.30886 6.32480 0.073885 0.030161 0.107835
0.49223 6.65552 9.44786 0.094733 -0.048494 -0.080979
1.55496 1.42454 8.78545 -0.005486 0.038199 -0.001471
5.53876 2.96808 3.03564 0.041072 -0.621091 0.175698
8.79870 6.85222 7.68840 0.099438 0.038800 -0.078054
1.03234 7.93677 1.49982 0.068921 -0.002665 0.015957
7.71477 2.45922 6.55299 0.039309 -0.098938 0.127656
9.33894 2.55207 8.63234 0.084034 -0.027280 0.190051
6.85782 5.23128 3.03077 -0.114782 0.101455 -0.308395
4.98023 8.33363 4.07787 -0.103459 -0.095661 -0.004780
5.04702 8.67971 6.80060 0.036377 0.043196 -0.014064
9.80783 8.56488 5.26905 0.095488 -0.066747 0.105565
3.53442 8.85267 1.96979 -0.060141 0.091229 -0.005705
5.77815 0.28312 2.81398 -0.105792 0.169950 0.035725
0.80817 5.80183 6.72261 0.170480 0.118000 0.321479
9.94157 3.51442 6.18956 -0.005949 -0.199198 0.241742
8.99066 5.47478 4.68080 -0.010038 -0.015682 0.071638
9.78248 0.71433 0.34467 -0.148696 -0.084684 -0.038249
6.81553 10.04571 9.56467 -0.014156 -0.041882 -0.009843
9.31413 0.13696 3.24492 0.044493 0.036729 -0.100507
1.38025 4.02936 0.08674 0.637305 0.347726 0.213161
9.30435 10.01747 7.87784 -0.063356 -0.031107 0.006979
4.04263 5.47310 3.63054 -0.014458 0.328471 0.297706
7.20823 9.42268 5.29497 -0.034867 0.067835 0.102218
9.35983 5.65398 1.76449 0.104303 0.060200 0.006330
8.63665 8.18803 0.47550 -0.092499 0.009551 -0.074515
3.19936 10.11556 5.76603 -0.273572 -0.102817 -0.030327
1.32848 4.55385 4.34983 0.653349 0.004773 -0.492981
1.20852 8.32653 7.37942 -0.032850 -0.004351 0.027133
7.73613 2.03608 1.67178 -0.041233 -0.038553 -0.055802
0.71025 0.85268 5.91788 0.155438 0.090561 -0.168572
2.84997 2.72370 5.28718 0.194251 0.073304 0.476613
3.69635 5.00980 4.95370 0.110312 0.461717 0.604132
2.59714 4.05076 4.89977 -0.450806 0.269857 -0.234562
9.05574 9.12930 0.38384 -0.052525 -0.067427 -0.056718
3.17439 9.24273 5.23488 0.051986 -0.080988 0.031032
2.00347 7.97543 6.83923 0.056344 0.039719 -0.001905
7.72297 2.70241 0.88698 0.022197 0.092481 0.053252
0.08254 1.65512 6.02064 -0.017750 -0.076216 0.014089
6.99226 9.71468 8.53078 -0.045020 -0.003541 0.017886
9.36057 0.89209 4.06345 0.000417 -0.034719 -0.070140
0.96186 4.59808 9.40228 0.494016 -0.055826 0.086864
8.44470 0.41460 7.49627 -0.049329 0.005514 -0.020168
4.49698 6.45128 3.72193 0.117224 0.433569 -0.015682
7.58453 9.59301 6.30339 0.079388 0.091267 0.018795
0.07381 5.08351 2.09737 0.079119 -0.010748 -0.000110
7.67922 0.49809 9.83324 0.009393 0.013509 0.024099
0.20458 9.95151 3.23048 -0.007216 -0.041307 -0.043308
0.51314 3.90005 0.77719 1.009539 0.486881 0.091225
8.95933 9.16297 8.45977 -0.049231 -0.041694 0.075641
3.16397 5.65874 2.96224 -0.033995 -0.239692 0.046745
6.70790 0.17298 4.94907 0.047661 -0.013298 0.033970
8.77322 5.01817 1.07975 0.046741 -0.031557 -0.022569
3.62577 5.73368 5.69410 -0.049257 -0.293599 -0.762762
0.93348 3.93780 3.61551 0.062761 -0.161731 -0.008514
3.82539 2.70172 5.57512 0.291557 -0.240146 0.056885
-----------------------------------------------------------------------------------
total drift: 0.010206 -0.012521 0.013753
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -628.4896617814 eV
energy without entropy= -628.4348337670 energy(sigma->0) = -628.47138578
d Force = 0.3041173E+00[ 0.217E+00, 0.391E+00] d Energy = 0.3042717E+00-0.154E-03
d Force =-0.4359150E+01[-0.473E+01,-0.399E+01] d Ewald =-0.4354037E+01-0.511E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.304272 1 .order -0.304117 -0.390959 -0.217275
(g-gl).g = 0.901E+00 g.g = 0.943E+00 gl.gl = 0.873E+00
g(Force) = 0.943E+00 g(Stress)= 0.000E+00 ortho = 0.504E-03
gamma = 1.03278
trial = 0.41452
opt step = 0.93308 (harmonic = 0.93308) maximal distance =0.14179293
next E = -628.625411 (d E = -0.44002)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.2295610E-01 (-0.8880967E+01)
number of electron 378.9999939 magnetization
augmentation part 18.6804324 magnetization
free energy = -0.628466706043E+03 energy without entropy= -0.628411948203E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 2) ---------------------------------------
eigenvalue-minimisations : 4425
total energy-change (2. order) :-0.1711207E+00 (-0.2058331E+00)
number of electron 378.9999940 magnetization
augmentation part 18.6911187 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8411
0.8411
free energy = -0.628637826729E+03 energy without entropy= -0.628583056993E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 3) ---------------------------------------
eigenvalue-minimisations : 4506
total energy-change (2. order) : 0.1794739E-01 (-0.4495559E-02)
number of electron 378.9999940 magnetization
augmentation part 18.6830979 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3451
1.1309 1.5593
free energy = -0.628619879335E+03 energy without entropy= -0.628565109447E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 4) ---------------------------------------
eigenvalue-minimisations : 4326
total energy-change (2. order) : 0.6091993E-02 (-0.3759285E-02)
number of electron 378.9999940 magnetization
augmentation part 18.6776290 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2738
1.8931 1.0302 0.8980
free energy = -0.628613787342E+03 energy without entropy= -0.628559031986E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 5) ---------------------------------------
eigenvalue-minimisations : 4551
total energy-change (2. order) :-0.1371369E-03 (-0.7689736E-03)
number of electron 378.9999940 magnetization
augmentation part 18.6782643 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2933
2.2396 1.0452 1.0452 0.8432
free energy = -0.628613924479E+03 energy without entropy= -0.628559171530E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 6) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) :-0.7845404E-04 (-0.2805842E-03)
number of electron 378.9999940 magnetization
augmentation part 18.6788852 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2697
2.3013 1.0031 1.0031 1.0204 1.0204
free energy = -0.628614002933E+03 energy without entropy= -0.628559252155E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 7) ---------------------------------------
eigenvalue-minimisations : 4569
total energy-change (2. order) : 0.3673581E-04 (-0.3298962E-04)
number of electron 378.9999940 magnetization
augmentation part 18.6788521 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3225
2.5440 1.0158 1.0158 1.2892 1.2892 0.7811
free energy = -0.628613966197E+03 energy without entropy= -0.628559215546E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 8) ---------------------------------------
eigenvalue-minimisations : 4425
total energy-change (2. order) : 0.7254966E-06 (-0.1111123E-04)
number of electron 378.9999940 magnetization
augmentation part 18.6789359 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3303
2.6340 1.6616 0.9560 0.9560 1.2837 0.9104 0.9104
free energy = -0.628613965471E+03 energy without entropy= -0.628559215310E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 9) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) : 0.3733938E-05 (-0.1436675E-05)
number of electron 378.9999940 magnetization
augmentation part 18.6789359 magnetization
free energy = -0.628613961737E+03 energy without entropy= -0.628559211773E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.9504 2 -84.8686 3 -87.1835 4 -86.0609 5 -86.5742
6 -86.4587 7 -86.0678 8 -86.5168 9 -86.5917 10 -86.4419
11 -87.0235 12 -86.4150 13 -86.6211 14 -85.8441 15 -86.9999
16 -86.3816 17 -86.1772 18 -86.7567 19 -85.9985 20 -86.7326
21 -85.8050 22 -87.1216 23 -86.5992 24 -86.4311 25 -86.3642
26 -73.0812 27 -73.3957 28 -72.4962 29 -72.6604 30 -72.5719
31 -72.6047 32 -72.9902 33 -72.8163 34 -73.1326 35 -72.9871
36 -72.7108 37 -72.3859 38 -72.6422 39 -73.0403 40 -72.5243
41 -72.7971 42 -72.7983 43 -72.1109 44 -72.6222 45 -72.6247
46 -72.6652 47 -72.6133 48 -72.9965 49 -73.1129 50 -72.1958
51 -72.6895 52 -73.0600 53 -72.7419 54 -72.5788 55 -72.6062
56 -73.0918 57 -50.1299 58 -50.2545 59 -50.4751 60 -49.9684
61 -50.7218 62 -49.8860 63 -50.0336 64 -64.8407 65 -65.0323
66 -64.4383 67 -64.6928 68 -65.4159 69 -64.6014 70 -64.9206
71 -64.5215 72 -28.9980 73 -35.7060 74 -36.0635 75 -35.7251
76 -36.2002 77 -35.5450 78 -34.6279 79 -34.5523 80 -34.2186
81 -34.5163 82 -34.1420 83 -34.4544 84 -34.2355 85 -34.5407
86 -34.4639 87 -34.2947 88 -34.3213 89 -33.7159 90 -34.2191
91 -34.1208 92 -35.2088 93 -35.1148 94 -35.5091
E-fermi : 4.2573 XC(G=0): -9.0565 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.3429 2.00000
2 -18.0679 2.00000
3 -17.9417 2.00000
4 -17.8020 2.00000
5 -17.7558 2.00000
6 -17.6842 2.00000
7 -17.5514 2.00000
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29 -16.1523 2.00000
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60 -5.5787 2.00000
61 -5.4958 2.00000
62 -5.3205 2.00000
63 -5.2271 2.00000
64 -4.9944 2.00000
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67 -4.8078 2.00000
68 -4.6333 2.00000
69 -4.6193 2.00000
70 -4.5718 2.00000
71 -4.5046 2.00000
72 -4.3767 2.00000
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99 -2.7068 2.00000
100 -2.6557 2.00000
101 -2.5803 2.00000
102 -2.5514 2.00000
103 -2.4555 2.00000
104 -2.3466 2.00000
105 -2.3087 2.00000
106 -2.2700 2.00000
107 -2.2338 2.00000
108 -2.1649 2.00000
109 -2.0982 2.00000
110 -1.9978 2.00000
111 -1.9678 2.00000
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115 -1.7369 2.00000
116 -1.7142 2.00000
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123 -1.4382 2.00000
124 -1.3440 2.00000
125 -1.3086 2.00000
126 -1.2843 2.00000
127 -1.1971 2.00000
128 -1.1656 2.00000
129 -1.1004 2.00000
130 -1.0905 2.00000
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133 -0.9562 2.00000
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147 -0.4198 2.00000
148 -0.4044 2.00000
149 -0.3614 2.00000
150 -0.3417 2.00000
151 -0.2573 2.00000
152 -0.2099 2.00000
153 -0.1895 2.00000
154 -0.1220 2.00000
155 -0.0953 2.00000
156 -0.0781 2.00000
157 -0.0410 2.00000
158 -0.0138 2.00000
159 0.1190 2.00000
160 0.1323 2.00000
161 0.1873 2.00000
162 0.2125 2.00000
163 0.2351 2.00000
164 0.2995 2.00000
165 0.3718 2.00000
166 0.4110 2.00000
167 0.4607 2.00000
168 0.5344 2.00000
169 0.5856 2.00000
170 0.6008 2.00000
171 0.6451 2.00000
172 0.6704 2.00000
173 0.7433 2.00000
174 0.8185 2.00000
175 0.8838 2.00000
176 0.9521 2.00000
177 1.0208 2.00000
178 1.1593 2.00000
179 1.2229 2.00000
180 1.2982 2.00000
181 1.4305 2.00000
182 1.5957 2.00000
183 1.7400 2.00000
184 1.8772 2.00000
185 1.9684 2.00000
186 2.3585 2.00000
187 2.5646 2.00000
188 3.2326 2.00000
189 3.5007 2.00000
190 4.2651 0.93359
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193 6.0984 -0.00000
194 6.4335 -0.00000
195 6.8352 -0.00000
196 6.9269 -0.00000
197 7.0697 -0.00000
198 7.1835 -0.00000
199 7.4238 -0.00000
200 7.4354 -0.00000
201 7.6890 -0.00000
202 7.9115 -0.00000
203 8.0455 -0.00000
204 8.0975 -0.00000
205 8.1534 -0.00000
206 8.2620 -0.00000
207 8.3112 -0.00000
208 8.3459 -0.00000
209 8.4394 -0.00000
210 8.6573 -0.00000
211 8.7107 -0.00000
212 8.8131 -0.00000
213 8.8201 -0.00000
214 8.8699 -0.00000
215 8.9281 -0.00000
216 8.9815 -0.00000
217 9.0441 -0.00000
218 9.1355 -0.00000
219 9.1518 -0.00000
220 9.2510 -0.00000
221 9.3178 -0.00000
222 9.3592 -0.00000
223 9.4169 -0.00000
224 9.4659 -0.00000
225 9.5037 -0.00000
226 9.5969 0.00000
227 9.6810 0.00000
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230 9.9114 0.00000
231 9.9569 0.00000
232 10.0166 0.00000
233 10.0576 0.00000
234 10.0788 0.00000
235 10.1890 0.00000
236 10.2107 0.00000
237 10.2445 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.3361 2.00000
2 -18.0722 2.00000
3 -17.9439 2.00000
4 -17.8378 2.00000
5 -17.7544 2.00000
6 -17.6429 2.00000
7 -17.5466 2.00000
8 -17.4662 2.00000
9 -17.3462 2.00000
10 -17.2096 2.00000
11 -17.1740 2.00000
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13 -17.0802 2.00000
14 -16.9692 2.00000
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22 -16.5412 2.00000
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25 -16.3566 2.00000
26 -16.3188 2.00000
27 -16.2542 2.00000
28 -16.2131 2.00000
29 -16.1574 2.00000
30 -16.0851 2.00000
31 -15.8503 2.00000
32 -14.0627 2.00000
33 -13.5841 2.00000
34 -13.3200 2.00000
35 -12.9968 2.00000
36 -12.9700 2.00000
37 -12.8450 2.00000
38 -12.5980 2.00000
39 -12.5225 2.00000
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41 -10.0753 2.00000
42 -9.5694 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.820 26.260 0.010 0.019 -0.007 0.018 0.035 -0.013
26.260 36.646 0.013 0.026 -0.010 0.025 0.049 -0.018
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0.035 0.049 -0.004 7.876 0.000 -0.007 14.693 0.001
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total augmentation occupancy for first ion, spin component: 1
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0.057 -0.057 -0.805 0.252 -1.735 0.298 -0.084 0.591
------------------------ 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 -4188.78497 -3989.17902 -3703.38825 409.86653 -209.46868 359.08241
Hartree 2622.71531 2635.02019 2867.31293 40.40371 -155.87345 149.56538
E(xc) -1642.04048 -1641.63671 -1642.13748 0.54170 -0.17692 0.97927
Local -3697.00799 -3856.62629 -4391.24350 -413.28105 368.25772 -474.60103
n-local -104.85478 -101.47098 -99.22482 13.61998 0.41386 -1.25084
augment 90.71791 88.43824 86.69562 -3.33122 -0.89100 -1.01262
Kinetic 6445.20006 6396.79310 6409.48206 -60.66726 -3.39351 -42.67740
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 3.3227197 8.7161888 4.8742170 -12.8476058 -1.1319794 -9.9148315
in kB 5.0760181 13.3154573 7.4461935 -19.6268978 -1.7292906 -15.1465874
external PRESSURE = 8.6125563 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
-----------------------------------------------------------------------------------------------
0.376E+02 0.237E+02 0.604E+02 -.356E+02 -.267E+02 -.652E+02 -.154E+01 0.289E+01 0.438E+01 -.452E-02 -.546E-03 0.256E-02
0.348E+02 0.590E+02 -.953E+02 -.386E+02 -.629E+02 0.993E+02 0.365E+01 0.389E+01 -.399E+01 0.204E-02 -.827E-04 0.107E-02
0.937E+02 -.790E+02 -.549E+02 -.923E+02 0.758E+02 0.517E+02 -.722E+00 0.377E+01 0.392E+01 -.411E-02 0.194E-03 -.348E-02
0.273E+02 0.591E+02 -.781E+02 -.285E+02 -.613E+02 0.875E+02 0.100E+01 0.214E+01 -.949E+01 -.201E-03 0.613E-03 -.403E-02
-.229E+02 0.116E+02 0.112E+02 0.233E+02 -.613E+01 -.123E+02 -.314E+00 -.572E+01 0.884E+00 0.237E-03 0.734E-03 -.129E-02
-.103E+02 -.133E+02 -.688E+02 0.164E+02 0.133E+02 0.751E+02 -.618E+01 0.476E-01 -.599E+01 -.467E-03 0.236E-03 0.334E-02
0.108E+02 -.126E+02 -.581E+01 -.116E+02 0.121E+02 0.820E+01 0.916E+00 0.117E+01 -.248E+01 -.168E-02 0.209E-03 0.434E-03
0.112E+02 -.449E+02 -.292E+01 -.181E+02 0.445E+02 0.670E+01 0.702E+01 0.922E+00 -.460E+01 -.267E-02 -.483E-03 -.150E-02
-.217E+01 0.548E+02 -.200E+02 0.905E+01 -.570E+02 0.212E+02 -.690E+01 0.229E+01 -.151E+01 -.281E-02 0.191E-03 0.150E-02
-.243E+02 -.287E+02 0.398E+02 0.285E+02 0.238E+02 -.433E+02 -.465E+01 0.508E+01 0.322E+01 0.299E-02 -.991E-03 0.366E-02
0.607E+02 0.346E+02 -.161E+02 -.622E+02 -.348E+02 0.126E+02 0.153E+01 0.359E+00 0.336E+01 -.336E-02 -.571E-04 0.348E-02
0.415E+02 -.319E+02 0.837E+01 -.460E+02 0.374E+02 -.532E+01 0.431E+01 -.590E+01 -.325E+01 -.109E-02 0.548E-03 -.118E-02
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-.837E+01 -.584E+02 0.358E+02 0.687E+01 0.615E+02 -.330E+02 0.139E+01 -.387E+01 -.307E+01 0.323E-02 0.172E-02 -.260E-03
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-.826E+01 0.548E+02 -.330E+02 0.459E+01 -.563E+02 0.351E+02 0.349E+01 0.136E+01 -.180E+01 0.452E-02 0.616E-03 -.317E-02
0.249E+02 -.100E+03 -.538E+02 -.245E+02 0.103E+03 0.530E+02 -.859E+00 -.327E+01 0.927E+00 0.334E-02 -.867E-03 0.249E-02
0.198E+01 -.314E+02 0.321E+02 0.551E+00 0.309E+02 -.299E+02 -.269E+01 0.353E+00 -.223E+01 0.571E-03 0.724E-04 0.304E-02
0.943E+02 -.103E+03 -.180E+02 -.957E+02 0.106E+03 0.188E+02 0.154E+01 -.307E+01 -.762E+00 0.240E-03 -.137E-03 -.346E-02
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0.483E+02 0.390E+01 0.266E+02 -.481E+02 -.592E+01 -.270E+02 -.130E+00 0.208E+01 0.848E+00 -.346E-02 0.493E-03 -.391E-02
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0.277E+02 0.563E+02 0.159E+02 -.206E+02 -.520E+02 -.212E+02 -.719E+01 -.417E+01 0.572E+01 -.251E-02 0.765E-03 0.190E-02
0.990E+02 -.111E+03 0.273E+02 -.116E+03 0.125E+03 -.258E+02 0.160E+02 -.135E+02 -.165E+01 -.758E-02 0.384E-02 0.614E-03
-.275E+02 -.762E+02 0.231E+02 0.404E+02 0.767E+02 -.333E+02 -.134E+02 -.393E+00 0.104E+02 -.493E-02 0.872E-03 -.321E-02
0.470E+01 0.487E+02 0.546E+02 0.627E+01 -.677E+02 -.655E+02 -.114E+02 0.187E+02 0.108E+02 -.190E-02 -.571E-04 -.357E-02
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0.770E+02 -.698E+02 0.298E+02 -.102E+03 0.716E+02 -.435E+02 0.244E+02 -.164E+01 0.136E+02 -.224E-02 0.544E-03 0.428E-02
0.204E+02 0.112E+03 0.334E+02 -.179E+02 -.135E+03 -.275E+02 -.248E+01 0.227E+02 -.580E+01 -.372E-02 0.145E-02 -.535E-02
0.238E+01 0.627E+02 -.969E+01 0.341E+01 -.719E+02 -.867E+01 -.584E+01 0.920E+01 0.183E+02 -.171E-02 -.462E-04 0.388E-02
0.148E+03 0.112E+03 -.759E+02 -.172E+03 -.117E+03 0.901E+02 0.241E+02 0.567E+01 -.139E+02 -.635E-02 -.496E-03 0.476E-02
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0.867E+02 -.176E+02 -.740E+01 -.106E+03 0.357E+02 -.436E+01 0.192E+02 -.181E+02 0.117E+02 0.398E-02 0.136E-03 0.444E-02
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0.137E+02 -.112E+03 -.107E+03 -.183E+02 0.123E+03 0.125E+03 0.471E+01 -.114E+02 -.172E+02 0.689E-02 0.856E-04 0.316E-02
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0.121E+03 0.589E+02 -.849E+01 -.139E+03 -.673E+02 0.110E+02 0.175E+02 0.823E+01 -.250E+01 -.362E-02 0.406E-03 -.256E-02
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0.154E+01 0.429E+02 0.244E+02 -.134E+02 -.424E+02 -.137E+02 0.120E+02 -.643E+00 -.104E+02 0.452E-02 -.796E-03 0.161E-02
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0.421E+02 -.715E+02 -.463E+02 -.420E+02 0.704E+02 0.462E+02 0.298E+00 0.127E+01 0.486E+00 -.129E-03 -.346E-04 -.163E-02
0.328E+01 0.260E+02 -.486E+01 -.827E+00 -.269E+02 0.377E+01 -.253E+01 0.891E+00 0.116E+01 0.307E-02 0.483E-03 0.289E-02
0.476E+02 -.389E+02 0.706E+02 -.464E+02 0.384E+02 -.742E+02 -.103E+01 0.867E+00 0.409E+01 -.325E-02 -.680E-03 -.120E-02
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-.266E+02 0.547E+02 0.209E+02 0.258E+02 -.517E+02 -.199E+02 0.990E+00 -.291E+01 -.809E+00 0.431E-02 -.113E-03 -.318E-02
-.151E+02 0.433E+02 -.993E+01 0.118E+02 -.517E+02 0.123E+02 0.303E+01 0.842E+01 -.246E+01 0.364E-02 0.159E-02 -.245E-02
0.527E+02 0.539E+02 0.359E+01 -.542E+02 -.492E+02 0.269E+00 0.119E+01 -.472E+01 -.403E+01 -.354E-02 0.590E-03 0.146E-02
0.481E+01 -.600E+02 0.119E+03 0.135E+01 0.740E+02 -.125E+03 -.531E+01 -.146E+02 0.523E+01 0.190E-02 -.215E-02 -.971E-03
-.125E+03 -.290E+01 -.661E+02 0.127E+03 0.134E+02 0.826E+02 -.211E+01 -.105E+02 -.164E+02 0.141E-02 0.761E-04 0.548E-02
-.787E+02 -.806E+02 -.481E+02 0.797E+02 0.773E+02 0.580E+02 -.956E+00 0.325E+01 -.997E+01 0.293E-02 -.172E-02 -.327E-02
0.123E+02 -.182E+02 0.191E+02 -.956E+01 0.144E+02 -.179E+02 -.256E+01 0.395E+01 -.147E+01 0.206E-02 0.106E-02 0.240E-02
0.101E+02 -.171E+01 -.235E+02 -.176E+02 0.154E+01 0.229E+02 0.767E+01 0.338E+00 0.111E+01 -.364E-02 0.101E-02 0.188E-02
0.134E+02 -.465E+02 -.728E+02 -.183E+01 0.328E+02 0.803E+02 -.117E+02 0.138E+02 -.753E+01 -.370E-02 -.999E-03 0.265E-03
0.144E+02 -.196E+02 0.109E+01 -.144E+02 0.203E+02 -.962E+00 -.394E+00 -.324E+00 -.148E+00 -.797E-03 -.502E-04 0.597E-03
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0.177E+02 0.637E+02 0.319E+02 -.177E+02 -.697E+02 -.356E+02 0.132E+00 0.594E+01 0.378E+01 -.720E-03 0.210E-03 0.527E-04
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0.325E+02 -.364E+02 0.707E+01 -.366E+02 0.418E+02 -.640E+01 0.410E+01 -.556E+01 -.695E+00 0.565E-03 0.258E-03 0.608E-03
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0.567E+01 -.429E+02 -.214E+02 -.539E+01 0.463E+02 0.252E+02 -.274E+00 -.345E+01 -.381E+01 0.802E-03 0.616E-04 -.378E-03
0.156E+02 -.187E+02 0.251E+02 -.176E+02 0.216E+02 -.293E+02 0.238E+01 -.283E+01 0.412E+01 0.661E-03 -.608E-04 -.171E-03
0.314E+02 -.118E+02 0.166E+02 -.358E+02 0.147E+02 -.185E+02 0.428E+01 -.287E+01 0.193E+01 0.723E-03 0.132E-03 0.758E-03
0.207E+01 -.308E+02 0.651E+01 0.444E+00 0.366E+02 -.604E+01 -.245E+01 -.527E+01 -.416E+00 -.818E-03 -.104E-03 -.546E-03
-.149E+02 -.762E+01 -.371E+02 0.169E+02 0.859E+01 0.422E+02 -.193E+01 -.860E+00 -.507E+01 0.549E-03 0.728E-04 0.666E-03
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-.291E+02 -.217E+02 -.106E+02 0.335E+02 0.248E+02 0.120E+02 -.437E+01 -.311E+01 -.134E+01 0.639E-03 -.967E-05 0.180E-04
-.367E+02 0.159E+02 0.764E+01 0.417E+02 -.176E+02 -.767E+01 -.502E+01 0.161E+01 -.108E-01 0.597E-03 0.203E-03 -.669E-03
0.351E+02 -.362E+01 -.320E+02 -.382E+02 0.359E+01 0.352E+02 0.409E+01 0.526E+00 -.315E+01 0.109E-02 -.167E-03 -.754E-03
0.107E+02 0.324E+02 -.192E+02 -.125E+02 -.369E+02 0.223E+02 0.179E+01 0.441E+01 -.297E+01 0.756E-03 0.313E-04 0.623E-03
0.465E+02 -.157E+02 0.352E+02 -.506E+02 0.163E+02 -.381E+02 0.392E+01 -.828E+00 0.315E+01 -.691E-03 -.936E-04 -.905E-03
0.405E+01 -.449E+02 0.171E+02 -.651E+01 0.495E+02 -.188E+02 0.251E+01 -.464E+01 0.177E+01 0.170E-03 0.234E-05 -.362E-04
0.212E+02 0.347E+02 0.298E+02 -.240E+02 -.378E+02 -.332E+02 0.292E+01 0.306E+01 0.331E+01 0.108E-02 -.945E-04 -.658E-03
0.167E+02 -.508E+02 -.535E+02 -.172E+02 0.555E+02 0.579E+02 0.452E+00 -.471E+01 -.496E+01 -.747E-03 -.339E-03 0.465E-03
0.251E+02 0.277E+02 0.569E+02 -.269E+02 -.309E+02 -.608E+02 0.204E+01 0.340E+01 0.437E+01 0.540E-03 -.512E-03 -.726E-03
-.455E+02 -.440E+01 -.155E+02 0.524E+02 0.419E+01 0.177E+02 -.685E+01 -.438E-01 -.224E+01 -.778E-03 0.243E-03 0.520E-03
-----------------------------------------------------------------------------------------------
0.407E+02 -.111E+03 -.313E+02 -.206E-12 0.267E-12 0.604E-13 -.407E+02 0.111E+03 0.313E+02 0.597E-02 0.753E-02 0.402E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10570 6.46351 8.59048 0.494924 -0.058448 -0.357472
7.99624 5.44529 8.33387 -0.121777 -0.030778 -0.010306
3.41542 4.59047 0.11548 0.715850 0.612471 0.721764
2.14275 8.22513 2.71465 -0.145281 -0.051757 -0.090910
6.93087 8.41855 0.25496 0.023470 -0.298234 -0.250564
6.27551 5.45761 6.80350 -0.142893 0.128500 0.312350
2.16308 1.14307 5.12265 0.158820 0.669545 -0.084539
5.36365 4.57269 2.72663 0.123121 0.547511 -0.817135
5.47429 1.09799 9.43997 -0.033941 0.141715 -0.361914
0.15670 4.93619 5.49554 -0.464491 0.248831 -0.314411
4.42088 0.05567 6.92320 0.051617 0.128930 -0.174031
2.24515 2.46919 9.82505 -0.197777 -0.391387 -0.198440
10.09078 1.13032 8.92906 0.072717 -0.161214 -0.006464
8.58915 8.93275 4.22793 -0.104755 -0.722378 -0.213448
6.05677 1.74402 2.10357 -0.047858 -0.110564 -0.171780
9.96647 7.10499 0.73334 -0.180557 -0.158637 0.280507
8.79902 3.45119 7.37153 -0.431611 -0.034468 0.144612
6.17198 2.53508 7.00759 -0.158591 -0.148222 -0.047211
1.44374 2.03563 2.38422 0.151721 0.050870 0.045547
5.89132 8.20514 5.43852 -0.016940 -0.076912 0.098936
0.22799 9.46769 6.52869 0.182442 0.117464 -0.120776
5.05335 8.99520 2.57055 0.091201 0.060803 0.387836
0.28083 6.91462 7.82893 -0.067993 0.353592 0.046416
8.31194 5.97062 3.26618 0.178432 0.414660 -0.400398
9.28643 1.28043 1.82732 -0.035933 0.038083 0.064253
6.12814 7.46871 9.30601 -0.075259 0.144257 0.392414
3.83214 5.95598 9.43460 -0.777927 0.223113 -0.104437
4.75098 4.61536 1.15177 -0.591378 0.112790 0.205855
2.07742 0.95100 3.48330 -0.387761 -0.348754 -0.176399
2.43455 1.66405 1.09527 -0.265966 0.202383 -0.247074
3.62414 3.26164 9.32272 -0.058662 -0.969049 -0.480686
5.58565 3.98271 6.55001 -0.106726 0.079968 -0.133795
6.03500 8.14455 1.59909 0.044793 0.129193 0.078315
6.21414 6.60773 5.62601 -0.058336 0.089721 -0.082595
4.24859 0.42486 8.51487 0.029275 0.089577 0.335975
5.13446 1.67908 0.74781 0.034579 -0.067679 0.205324
8.12277 7.59330 3.40204 0.130052 0.077000 0.224273
6.07785 2.40251 8.62136 0.122245 -0.267035 0.133297
5.34207 1.30872 6.33074 0.035466 -0.032077 0.128845
0.48999 6.64953 9.44513 0.184547 -0.059513 -0.109882
1.55414 1.41686 8.78070 -0.198525 0.059223 0.027351
5.52626 2.98879 3.00803 0.142838 -1.148171 0.485187
8.80501 6.85073 7.68362 -0.004191 0.037829 -0.076275
1.03009 7.93730 1.49977 0.188956 0.046416 0.039087
7.72014 2.44425 6.55515 0.159546 -0.024773 0.175200
9.33977 2.55330 8.63771 0.104757 -0.028157 0.277439
6.87877 5.22778 3.01543 -1.138975 -0.314402 -0.417584
4.98535 8.35434 4.08149 -0.146423 -0.189822 -0.012129
5.04860 8.68511 6.80333 0.086695 -0.060647 -0.042910
9.80988 8.55635 5.26988 0.003036 -0.036588 0.027004
3.53687 8.85534 1.97559 -0.122637 0.110087 -0.107813
5.77106 0.30145 2.81943 -0.140736 0.161994 -0.025560
0.81385 5.81044 6.72157 0.159132 -0.133219 0.222473
9.93074 3.51274 6.20320 0.179542 -0.174273 0.129255
8.99508 5.47049 4.66993 0.116849 -0.136852 0.410061
9.76977 0.70677 0.33953 -0.113162 -0.067874 -0.016902
6.81630 10.04349 9.56806 -0.056823 -0.090410 -0.011387
9.31467 0.13164 3.24482 0.071927 0.085690 -0.136419
1.44054 4.05909 0.08503 0.446283 0.094461 0.398257
9.30223 10.01521 7.87653 -0.074880 0.000075 0.069491
4.03752 5.47041 3.63530 0.181483 0.435571 0.504553
7.21210 9.42636 5.30019 -0.057670 0.060725 0.064426
9.36623 5.65392 1.75641 0.136839 0.118697 0.157665
8.63535 8.18309 0.47606 -0.262352 0.054713 -0.147182
3.19412 10.11521 5.77531 -0.374982 -0.084341 -0.171117
1.32056 4.55934 4.36692 0.845065 -0.625839 -1.118301
1.20864 8.32478 7.37916 -0.070781 -0.005052 0.102791
7.73160 2.03760 1.67828 -0.034963 -0.059065 -0.095548
0.69902 0.85093 5.91476 0.224237 0.154619 -0.234421
2.86690 2.71908 5.26654 0.149424 0.160762 0.504743
3.70278 5.02550 4.97537 -0.115101 0.074364 0.016637
2.60137 4.05314 4.89907 -0.359937 0.378925 -0.019200
9.05519 9.12291 0.38029 -0.082290 -0.038869 -0.066661
3.17144 9.24677 5.23446 0.084895 -0.067565 0.084061
2.00683 7.97826 6.84179 0.055679 0.040786 -0.015825
7.71920 2.70557 0.89531 0.060331 0.121156 0.037983
0.07437 1.65887 6.02613 0.061479 -0.196442 -0.015647
6.98883 9.71706 8.53308 -0.039855 -0.028171 -0.011929
9.36183 0.88990 4.05982 0.005760 -0.019024 -0.059368
0.99797 4.60980 9.40615 0.400193 -0.013712 -0.069510
8.44501 0.41505 7.49636 -0.088875 0.003419 -0.036751
4.50226 6.44713 3.70079 0.063719 0.482991 0.046668
7.59206 9.59886 6.30498 0.073846 0.106030 0.059936
0.08279 5.08629 2.09223 0.027565 0.007205 0.005150
7.67834 0.49757 9.83258 0.031994 0.015185 0.048865
0.20600 9.94868 3.22736 -0.017929 -0.053573 -0.038263
0.59194 3.94949 0.80161 1.025307 0.490786 0.018945
8.95949 9.16373 8.46231 -0.081091 -0.064394 0.092547
3.18471 5.64123 2.93440 -0.195987 -0.220888 0.232268
6.70900 0.17311 4.94973 0.046298 0.007892 0.046118
8.77605 5.01728 1.07969 0.033448 -0.083381 -0.086430
3.62318 5.75362 5.69811 -0.127222 -0.048101 -0.563933
0.94214 3.92310 3.60830 0.253363 0.276858 0.492078
3.83526 2.69984 5.58942 0.132044 -0.246727 -0.031026
-----------------------------------------------------------------------------------
total drift: 0.020474 -0.012461 0.001536
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -628.6139617374 eV
energy without entropy= -628.5592117732 energy(sigma->0) = -628.59571175
d Force = 0.1205159E+00[-0.308E-01, 0.272E+00] d Energy = 0.1243000E+00-0.378E-02
d Force =-0.6555443E+01[-0.720E+01,-0.591E+01] d Ewald =-0.6541633E+01-0.138E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.1302090E+00 (-0.8249743E+01)
number of electron 378.9999879 magnetization
augmentation part 18.6807874 magnetization
free energy = -0.628744174519E+03 energy without entropy= -0.628689525239E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 2) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) :-0.1572403E+00 (-0.1918439E+00)
number of electron 378.9999879 magnetization
augmentation part 18.6908673 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8707
0.8707
free energy = -0.628901414809E+03 energy without entropy= -0.628846743981E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 3) ---------------------------------------
eigenvalue-minimisations : 4515
total energy-change (2. order) : 0.1899486E-01 (-0.4044573E-02)
number of electron 378.9999880 magnetization
augmentation part 18.6825796 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4025
1.0822 1.7227
free energy = -0.628882419945E+03 energy without entropy= -0.628827756587E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 4) ---------------------------------------
eigenvalue-minimisations : 4434
total energy-change (2. order) : 0.7221802E-02 (-0.3227215E-02)
number of electron 378.9999880 magnetization
augmentation part 18.6762510 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3227
1.9828 0.9926 0.9926
free energy = -0.628875198144E+03 energy without entropy= -0.628820544841E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 5) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) :-0.6084805E-03 (-0.9942325E-03)
number of electron 378.9999880 magnetization
augmentation part 18.6775668 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1798
2.1240 0.9820 0.9820 0.6311
free energy = -0.628875806624E+03 energy without entropy= -0.628821150471E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 6) ---------------------------------------
eigenvalue-minimisations : 4425
total energy-change (2. order) : 0.8890169E-04 (-0.1425071E-03)
number of electron 378.9999880 magnetization
augmentation part 18.6778577 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2477
2.2175 1.0813 1.0813 0.9293 0.9293
free energy = -0.628875717723E+03 energy without entropy= -0.628821060694E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 7) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.6258507E-04 (-0.1386057E-04)
number of electron 378.9999880 magnetization
augmentation part 18.6780812 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3445
2.5843 1.3814 1.3814 0.8213 0.9493 0.9493
free energy = -0.628875655137E+03 energy without entropy= -0.628820999418E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 8) ---------------------------------------
eigenvalue-minimisations : 4569
total energy-change (2. order) : 0.3121142E-04 (-0.8798093E-05)
number of electron 378.9999880 magnetization
augmentation part 18.6780562 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3744
2.6210 1.6174 1.6174 1.0060 0.9182 0.9204 0.9204
free energy = -0.628875623926E+03 energy without entropy= -0.628820969667E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 9) ---------------------------------------
eigenvalue-minimisations : 4290
total energy-change (2. order) : 0.4458700E-05 (-0.5224094E-05)
number of electron 378.9999880 magnetization
augmentation part 18.6780562 magnetization
free energy = -0.628875619467E+03 energy without entropy= -0.628820965362E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -87.0265 2 -84.9327 3 -87.1323 4 -86.0245 5 -86.5793
6 -86.5004 7 -86.0428 8 -86.4991 9 -86.5324 10 -86.5417
11 -87.0340 12 -86.3792 13 -86.6227 14 -85.8661 15 -86.8337
16 -86.4456 17 -86.2125 18 -86.7837 19 -85.9816 20 -86.7330
21 -85.8070 22 -87.0827 23 -86.5721 24 -86.6130 25 -86.3398
26 -73.1551 27 -73.4518 28 -72.4941 29 -72.6038 30 -72.5415
31 -72.4019 32 -72.9907 33 -72.8037 34 -73.1566 35 -72.9550
36 -72.6236 37 -72.5352 38 -72.6567 39 -73.0839 40 -72.5465
41 -72.8556 42 -72.6571 43 -72.1547 44 -72.6403 45 -72.6600
46 -72.6662 47 -72.6640 48 -72.9996 49 -73.1219 50 -72.1946
51 -72.6407 52 -72.9657 53 -72.7142 54 -72.5894 55 -72.7405
56 -73.0851 57 -50.0904 58 -50.2317 59 -50.4341 60 -49.9731
61 -50.7142 62 -49.8827 63 -50.1366 64 -64.8757 65 -64.9835
66 -64.4609 67 -64.6853 68 -65.3583 69 -64.5595 70 -64.8666
71 -64.5096 72 -28.9902 73 -35.7378 74 -36.0313 75 -35.6923
76 -36.1598 77 -35.4984 78 -34.6147 79 -34.5203 80 -34.2523
81 -34.5213 82 -34.1309 83 -34.4511 84 -34.3363 85 -34.4911
86 -34.4347 87 -34.4203 88 -34.3289 89 -33.6488 90 -34.2213
91 -34.1735 92 -35.3623 93 -35.2221 94 -35.4568
E-fermi : 4.2684 XC(G=0): -9.0553 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.3546 2.00000
2 -18.0577 2.00000
3 -17.9379 2.00000
4 -17.8225 2.00000
5 -17.7353 2.00000
6 -17.7038 2.00000
7 -17.5479 2.00000
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11 -17.2138 2.00000
12 -17.1483 2.00000
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27 -16.2795 2.00000
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29 -16.1999 2.00000
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35 -13.0242 2.00000
36 -12.9497 2.00000
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44 -9.3216 2.00000
45 -9.1864 2.00000
46 -8.4861 2.00000
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48 -7.2776 2.00000
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50 -6.9838 2.00000
51 -6.8659 2.00000
52 -6.6873 2.00000
53 -6.5661 2.00000
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55 -6.3633 2.00000
56 -6.2073 2.00000
57 -6.1113 2.00000
58 -5.8716 2.00000
59 -5.6691 2.00000
60 -5.5737 2.00000
61 -5.4994 2.00000
62 -5.3070 2.00000
63 -5.2412 2.00000
64 -5.0065 2.00000
65 -4.9167 2.00000
66 -4.8670 2.00000
67 -4.8156 2.00000
68 -4.6425 2.00000
69 -4.6362 2.00000
70 -4.5716 2.00000
71 -4.5208 2.00000
72 -4.3777 2.00000
73 -4.3170 2.00000
74 -4.2489 2.00000
75 -4.1964 2.00000
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78 -3.9264 2.00000
79 -3.8830 2.00000
80 -3.8780 2.00000
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92 -3.1049 2.00000
93 -3.0431 2.00000
94 -2.9302 2.00000
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96 -2.8521 2.00000
97 -2.7980 2.00000
98 -2.7261 2.00000
99 -2.6916 2.00000
100 -2.6464 2.00000
101 -2.5997 2.00000
102 -2.5565 2.00000
103 -2.4579 2.00000
104 -2.3514 2.00000
105 -2.3013 2.00000
106 -2.2728 2.00000
107 -2.2495 2.00000
108 -2.1761 2.00000
109 -2.0962 2.00000
110 -2.0073 2.00000
111 -1.9769 2.00000
112 -1.9198 2.00000
113 -1.8539 2.00000
114 -1.8192 2.00000
115 -1.7449 2.00000
116 -1.7234 2.00000
117 -1.6650 2.00000
118 -1.5954 2.00000
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120 -1.5558 2.00000
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122 -1.4742 2.00000
123 -1.4183 2.00000
124 -1.3490 2.00000
125 -1.2956 2.00000
126 -1.2837 2.00000
127 -1.1876 2.00000
128 -1.1659 2.00000
129 -1.0964 2.00000
130 -1.0768 2.00000
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133 -0.9593 2.00000
134 -0.9048 2.00000
135 -0.8874 2.00000
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137 -0.7829 2.00000
138 -0.7524 2.00000
139 -0.7205 2.00000
140 -0.6422 2.00000
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145 -0.4794 2.00000
146 -0.4265 2.00000
147 -0.4122 2.00000
148 -0.4013 2.00000
149 -0.3685 2.00000
150 -0.3467 2.00000
151 -0.2404 2.00000
152 -0.2200 2.00000
153 -0.1899 2.00000
154 -0.1333 2.00000
155 -0.1141 2.00000
156 -0.0903 2.00000
157 -0.0599 2.00000
158 -0.0198 2.00000
159 0.1114 2.00000
160 0.1464 2.00000
161 0.1782 2.00000
162 0.2150 2.00000
163 0.2287 2.00000
164 0.2993 2.00000
165 0.3680 2.00000
166 0.4202 2.00000
167 0.4312 2.00000
168 0.5079 2.00000
169 0.5637 2.00000
170 0.6043 2.00000
171 0.6189 2.00000
172 0.6578 2.00000
173 0.7363 2.00000
174 0.7739 2.00000
175 0.8618 2.00000
176 0.9696 2.00000
177 1.0536 2.00000
178 1.1935 2.00000
179 1.2650 2.00000
180 1.3209 2.00000
181 1.4509 2.00000
182 1.5710 2.00000
183 1.7455 2.00000
184 1.8993 2.00000
185 2.0138 2.00000
186 2.3916 2.00000
187 2.5187 2.00000
188 3.2278 2.00000
189 3.4302 2.00000
190 4.2771 0.92664
191 5.3276 -0.00000
192 5.9978 -0.00000
193 6.1011 -0.00000
194 6.5314 -0.00000
195 6.8542 -0.00000
196 6.9452 -0.00000
197 7.0479 -0.00000
198 7.1796 -0.00000
199 7.3832 -0.00000
200 7.4876 -0.00000
201 7.7116 -0.00000
202 7.9243 -0.00000
203 8.0444 -0.00000
204 8.0778 -0.00000
205 8.1531 -0.00000
206 8.2859 -0.00000
207 8.3026 -0.00000
208 8.3867 -0.00000
209 8.4490 -0.00000
210 8.6356 -0.00000
211 8.6999 -0.00000
212 8.8116 -0.00000
213 8.8267 -0.00000
214 8.8645 -0.00000
215 8.9189 -0.00000
216 8.9751 -0.00000
217 9.0609 -0.00000
218 9.1517 -0.00000
219 9.1662 -0.00000
220 9.2485 -0.00000
221 9.3229 -0.00000
222 9.3759 -0.00000
223 9.4362 -0.00000
224 9.4852 -0.00000
225 9.5064 -0.00000
226 9.6206 0.00000
227 9.7090 0.00000
228 9.7709 0.00000
229 9.8530 0.00000
230 9.9191 0.00000
231 9.9621 0.00000
232 10.0161 0.00000
233 10.0461 0.00000
234 10.0794 0.00000
235 10.1766 0.00000
236 10.2119 0.00000
237 10.2438 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.3481 2.00000
2 -18.0629 2.00000
3 -17.9337 2.00000
4 -17.8602 2.00000
5 -17.7422 2.00000
6 -17.6626 2.00000
7 -17.5369 2.00000
8 -17.4601 2.00000
9 -17.3190 2.00000
10 -17.2349 2.00000
11 -17.1922 2.00000
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14 -16.9117 2.00000
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25 -16.3512 2.00000
26 -16.3059 2.00000
27 -16.2933 2.00000
28 -16.2272 2.00000
29 -16.2052 2.00000
30 -16.0792 2.00000
31 -15.8819 2.00000
32 -14.0391 2.00000
33 -13.5280 2.00000
34 -13.2642 2.00000
35 -13.0269 2.00000
36 -12.9514 2.00000
37 -12.8117 2.00000
38 -12.5601 2.00000
39 -12.4849 2.00000
40 -10.1086 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.828 26.271 0.009 0.019 -0.007 0.017 0.036 -0.013
26.271 36.662 0.013 0.027 -0.009 0.024 0.050 -0.018
0.009 0.013 4.232 -0.002 -0.000 7.890 -0.004 -0.000
0.019 0.027 -0.002 4.225 0.000 -0.004 7.878 0.001
-0.007 -0.009 -0.000 0.000 4.232 -0.000 0.001 7.890
0.017 0.024 7.890 -0.004 -0.000 14.720 -0.007 -0.000
0.036 0.050 -0.004 7.878 0.001 -0.007 14.697 0.001
-0.013 -0.018 -0.000 0.001 7.890 -0.000 0.001 14.719
total augmentation occupancy for first ion, spin component: 1
9.385 -4.804 0.866 2.872 -0.134 -0.335 -1.036 0.064
-4.804 2.850 -0.681 -2.106 0.147 0.235 0.663 -0.061
0.866 -0.681 3.418 0.884 2.164 -1.043 -0.269 -0.801
2.872 -2.106 0.884 4.035 -0.737 -0.274 -1.088 0.248
-0.134 0.147 2.164 -0.737 5.214 -0.802 0.243 -1.716
-0.335 0.235 -1.043 -0.274 -0.802 0.334 0.085 0.296
-1.036 0.663 -0.269 -1.088 0.243 0.085 0.325 -0.081
0.064 -0.061 -0.801 0.248 -1.716 0.296 -0.081 0.584
------------------------ 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 -4161.28185 -4010.48001 -3710.44022 403.77187 -200.01325 367.76206
Hartree 2637.93965 2620.97395 2865.93637 30.68687 -153.36904 150.08776
E(xc) -1642.01096 -1641.61802 -1642.10775 0.47309 -0.15501 0.96463
Local -3738.91976 -3822.07535 -4382.68166 -397.35468 357.41630 -482.57341
n-local -104.76078 -102.28857 -100.00597 14.77262 0.45694 -0.65265
augment 90.66484 88.48394 86.76330 -3.38870 -0.94832 -1.08244
Kinetic 6444.37246 6397.29006 6409.36926 -61.07476 -4.36870 -43.72060
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 3.3812586 7.6636596 4.2109951 -12.1136865 -0.9810754 -9.2146566
in kB 5.1654462 11.7075404 6.4330095 -18.5057115 -1.4987591 -14.0769514
external PRESSURE = 7.7686653 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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-----------------------------------------------------------------------------------------------
0.344E+02 -.107E+03 -.289E+02 0.306E-12 0.168E-12 -.227E-12 -.343E+02 0.107E+03 0.288E+02 0.168E-01 -.168E-02 -.696E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10230 6.44441 8.60157 0.373907 -0.039787 -0.292910
7.99301 5.44900 8.33519 -0.092685 0.029397 -0.023304
3.37593 4.59049 0.10247 1.371404 -0.267811 0.487875
2.14468 8.22123 2.71176 -0.056856 -0.012113 0.020902
6.92415 8.41172 0.25290 0.022678 -0.033025 -0.124263
6.27060 5.46078 6.81150 -0.216614 0.068911 0.151880
2.16143 1.15362 5.11386 0.185995 0.434175 -0.086234
5.35216 4.58745 2.71081 0.015070 -0.295387 -0.344505
5.47496 1.09661 9.43618 -0.149411 0.067969 0.042315
0.14213 4.93528 5.49985 0.550448 -0.037433 -0.339706
4.42212 0.05612 6.92398 -0.239921 0.126516 -0.118099
2.24698 2.44930 9.81289 0.182769 0.196740 -0.092447
10.08602 1.12650 8.92840 0.037258 -0.180580 0.004003
8.58555 8.91935 4.22591 0.132271 -0.071182 0.069554
6.04717 1.75409 2.09462 0.100978 -0.380000 -0.165588
9.96503 7.10404 0.73294 -0.047469 -0.007111 0.116467
8.78556 3.44946 7.38236 -0.138795 -0.131233 0.153308
6.17678 2.52655 7.01287 -0.088932 0.023310 0.004472
1.42920 2.03761 2.37179 0.298048 -0.076345 0.053196
5.89191 8.20841 5.44322 -0.023224 0.014120 0.020012
0.22586 9.46332 6.52730 0.260244 0.318924 -0.153034
5.05461 9.00751 2.57999 -0.025799 0.218014 0.177054
0.28089 6.91817 7.82888 0.059531 0.254845 0.000926
8.31383 5.97102 3.25749 -0.062998 0.198198 -0.247580
9.27894 1.27116 1.82592 -0.097481 0.135702 -0.026299
6.10414 7.47007 9.31787 -0.133048 0.008105 0.314724
3.81227 5.93744 9.42897 -0.537243 0.582810 -0.359760
4.69689 4.61340 1.16847 -0.651273 0.163339 -0.159590
2.07224 0.95058 3.46988 -0.420574 -0.229625 -0.035814
2.43058 1.66405 1.08531 -0.376405 0.090789 -0.012767
3.62850 3.23217 9.29700 -0.225612 -0.342523 -0.026685
5.59204 3.97733 6.55750 -0.035889 0.110079 -0.099751
6.03745 8.16069 1.60674 0.077828 0.052524 0.079568
6.20797 6.61173 5.62876 -0.013205 -0.052414 -0.005754
4.24540 0.42519 8.52251 0.020797 0.004068 0.062393
5.12429 1.67971 0.74668 0.069343 -0.149011 -0.082966
8.12040 7.59420 3.40764 0.027292 -0.435208 -0.007785
6.09196 2.39079 8.62884 0.212550 -0.062569 -0.087220
5.34413 1.30793 6.33830 -0.013299 -0.112576 0.048653
0.49209 6.64340 9.44057 0.096298 -0.007078 0.138512
1.54926 1.41189 8.77743 -0.392305 -0.102851 -0.129865
5.51916 2.98118 2.99594 -0.029316 -0.142763 0.602545
8.81005 6.85031 7.67811 -0.187766 -0.015027 -0.048371
1.03228 7.93871 1.50055 0.001856 -0.042065 -0.132457
7.72789 2.43156 6.56063 -0.021722 -0.018277 0.179336
9.34268 2.55370 8.64798 0.031044 0.088613 0.208878
6.87155 5.21826 2.99410 -0.584626 0.025184 -0.343270
4.98640 8.36711 4.08418 -0.099912 -0.276922 0.175441
5.05173 8.68820 6.80464 0.028936 -0.060459 0.024577
9.81162 8.54864 5.27113 -0.107528 -0.053444 -0.083633
3.53625 8.85985 1.97801 -0.029501 0.101105 -0.073526
5.76231 0.31979 2.82331 -0.163589 -0.088620 0.015178
0.82186 5.81460 6.72546 -0.000275 -0.361797 -0.052394
9.92577 3.50767 6.21702 0.215659 0.111413 0.026837
9.00116 5.46409 4.66984 -0.339027 0.071804 -0.009879
9.75704 0.69918 0.33501 -0.060199 -0.084428 0.016505
6.81571 10.03976 9.57058 -0.049069 -0.061749 0.003157
9.31664 0.12916 3.24184 -0.029066 -0.133734 -0.009999
1.49898 4.08524 0.09212 0.112406 -0.087817 0.088817
9.29891 10.01339 7.87694 -0.044247 -0.028429 -0.001053
4.03723 5.47749 3.64990 0.250303 0.354971 0.167974
7.21402 9.43064 5.30580 0.021082 -0.096491 -0.015273
9.37433 5.65639 1.75319 -0.020336 -0.044331 0.127986
8.62871 8.18025 0.47338 -0.126107 -0.130818 -0.116952
3.18189 10.11313 5.77921 -0.203302 0.098049 -0.044280
1.33211 4.55049 4.35700 0.099327 -0.095811 -0.366379
1.20724 8.32326 7.38114 0.042002 0.082230 0.035690
7.72717 2.03757 1.68153 0.028134 -0.056662 -0.151364
0.69467 0.85280 5.90723 0.228023 0.069309 -0.198991
2.88382 2.71875 5.26051 -0.041826 0.470792 0.399069
3.70554 5.03983 4.99332 -0.228746 -0.406144 -0.611472
2.59716 4.06313 4.89809 0.243234 -0.039826 0.248420
9.05300 9.11690 0.37598 -0.107088 0.019949 -0.075203
3.17086 9.24862 5.23591 0.072961 -0.132371 0.028655
2.01075 7.98143 6.84354 -0.043796 0.068450 0.050377
7.71741 2.71072 0.90288 0.093724 0.109176 0.031845
0.06905 1.65774 6.03025 0.053318 -0.190884 -0.027394
6.98520 9.71839 8.53470 -0.021717 -0.046430 -0.055803
9.36298 0.88772 4.05561 0.000473 -0.025972 -0.040242
1.03580 4.61903 9.40781 0.415693 -0.064701 -0.000102
8.44338 0.41548 7.49565 -0.088378 -0.016055 -0.023202
4.50790 6.45404 3.68462 -0.021014 0.489723 0.141860
7.59975 9.60587 6.30755 0.063875 0.095375 0.052277
0.09067 5.08871 2.08817 0.024101 0.004048 0.036946
7.67830 0.49748 9.83309 -0.026483 -0.046072 0.042967
0.20678 9.94524 3.22401 0.001215 -0.052121 -0.038844
0.67773 4.00008 0.82184 0.713971 0.431648 0.210437
8.95789 9.16297 8.46635 -0.087853 -0.043054 0.066954
3.19739 5.62232 2.91674 -0.153126 -0.172230 0.513416
6.71088 0.17339 4.95124 0.030089 0.063048 0.012014
8.77906 5.01479 1.07780 0.120986 -0.001279 -0.009357
3.61838 5.76880 5.68937 -0.224475 0.440986 -0.051403
0.95456 3.91704 3.61291 0.097669 0.032385 0.218073
3.84609 2.69306 5.60037 0.094334 -0.184148 -0.069277
-----------------------------------------------------------------------------------
total drift: 0.037487 -0.006844 -0.019947
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -628.8756194674 eV
energy without entropy= -628.8209653622 energy(sigma->0) = -628.85740143
d Force = 0.2584108E+00[ 0.101E+00, 0.415E+00] d Energy = 0.2616577E+00-0.325E-02
d Force = 0.8394751E+00[ 0.154E+00, 0.153E+01] d Ewald = 0.8499120E+00-0.104E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.261658 1 .order -0.258411 -0.415424 -0.101397
(g-gl).g = 0.900E+00 g.g = 0.999E+00 gl.gl = 0.943E+00
g(Force) = 0.999E+00 g(Stress)= 0.000E+00 ortho =-0.593E-01
gamma = 0.95482
trial = 0.44098
opt step = 0.57275 (harmonic = 0.58337) maximal distance =0.11143477
next E = -628.890856 (d E = -0.27689)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.4202828E-02 (-0.7418229E+00)
number of electron 378.9999889 magnetization
augmentation part 18.6783151 magnetization
free energy = -0.628879826754E+03 energy without entropy= -0.628825197327E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 2) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) :-0.1305001E-01 (-0.1646712E-01)
number of electron 378.9999889 magnetization
augmentation part 18.6785288 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9005
0.9005
free energy = -0.628892876768E+03 energy without entropy= -0.628838242607E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 3) ---------------------------------------
eigenvalue-minimisations : 4524
total energy-change (2. order) : 0.1764916E-02 (-0.3637910E-03)
number of electron 378.9999889 magnetization
augmentation part 18.6779363 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4527
1.0300 1.8754
free energy = -0.628891111851E+03 energy without entropy= -0.628836479274E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 4) ---------------------------------------
eigenvalue-minimisations : 4434
total energy-change (2. order) : 0.6091795E-03 (-0.2933556E-03)
number of electron 378.9999889 magnetization
augmentation part 18.6772072 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3160
2.0197 0.9641 0.9641
free energy = -0.628890502672E+03 energy without entropy= -0.628835872830E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 5) ---------------------------------------
eigenvalue-minimisations : 4389
total energy-change (2. order) :-0.5742216E-04 (-0.9162119E-04)
number of electron 378.9999889 magnetization
augmentation part 18.6772800 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1670
2.1476 0.9281 0.9281 0.6644
free energy = -0.628890560094E+03 energy without entropy= -0.628835929527E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 6) ---------------------------------------
eigenvalue-minimisations : 4425
total energy-change (2. order) : 0.9084219E-05 (-0.1145147E-04)
number of electron 378.9999889 magnetization
augmentation part 18.6773602 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2479
2.2127 1.0890 1.0890 0.9242 0.9242
free energy = -0.628890551010E+03 energy without entropy= -0.628835920164E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 7) ---------------------------------------
eigenvalue-minimisations : 2787
total energy-change (2. order) : 0.7165138E-05 (-0.1204452E-05)
number of electron 378.9999889 magnetization
augmentation part 18.6773602 magnetization
free energy = -0.628890543845E+03 energy without entropy= -0.628835913414E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -87.0486 2 -84.9520 3 -87.1109 4 -86.0136 5 -86.5809
6 -86.5128 7 -86.0360 8 -86.4948 9 -86.5151 10 -86.5713
11 -87.0375 12 -86.3708 13 -86.6236 14 -85.8728 15 -86.7849
16 -86.4646 17 -86.2235 18 -86.7919 19 -85.9771 20 -86.7333
21 -85.8079 22 -87.0711 23 -86.5640 24 -86.6672 25 -86.3327
26 -73.1761 27 -73.4642 28 -72.4920 29 -72.5879 30 -72.5345
31 -72.3396 32 -72.9923 33 -72.8001 34 -73.1637 35 -72.9458
36 -72.5978 37 -72.5793 38 -72.6612 39 -73.0979 40 -72.5521
41 -72.8734 42 -72.6173 43 -72.1670 44 -72.6453 45 -72.6693
46 -72.6669 47 -72.6792 48 -73.0010 49 -73.1248 50 -72.1938
51 -72.6267 52 -72.9381 53 -72.7060 54 -72.5933 55 -72.7806
56 -73.0840 57 -50.0785 58 -50.2253 59 -50.4218 60 -49.9747
61 -50.7126 62 -49.8819 63 -50.1678 64 -64.8859 65 -64.9700
66 -64.4677 67 -64.6830 68 -65.3418 69 -64.5478 70 -64.8513
71 -64.5073 72 -28.9888 73 -35.7472 74 -36.0217 75 -35.6827
76 -36.1481 77 -35.4847 78 -34.6109 79 -34.5112 80 -34.2663
81 -34.5229 82 -34.1268 83 -34.4500 84 -34.3660 85 -34.4768
86 -34.4262 87 -34.4602 88 -34.3313 89 -33.6274 90 -34.2222
91 -34.1891 92 -35.4117 93 -35.2557 94 -35.4409
E-fermi : 4.2713 XC(G=0): -9.0550 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.3595 2.00000
2 -18.0563 2.00000
3 -17.9410 2.00000
4 -17.8306 2.00000
5 -17.7297 2.00000
6 -17.7095 2.00000
7 -17.5484 2.00000
8 -17.4587 2.00000
9 -17.2930 2.00000
10 -17.2479 2.00000
11 -17.2234 2.00000
12 -17.1490 2.00000
13 -17.0488 2.00000
14 -16.9140 2.00000
15 -16.8880 2.00000
16 -16.8339 2.00000
17 -16.7954 2.00000
18 -16.7543 2.00000
19 -16.6947 2.00000
20 -16.6846 2.00000
21 -16.5861 2.00000
22 -16.5405 2.00000
23 -16.4566 2.00000
24 -16.4134 2.00000
25 -16.3699 2.00000
26 -16.3213 2.00000
27 -16.2696 2.00000
28 -16.2464 2.00000
29 -16.2003 2.00000
30 -16.0708 2.00000
31 -15.8893 2.00000
32 -14.0340 2.00000
33 -13.5123 2.00000
34 -13.2484 2.00000
35 -13.0332 2.00000
36 -12.9454 2.00000
37 -12.8052 2.00000
38 -12.5480 2.00000
39 -12.4717 2.00000
40 -10.1013 2.00000
41 -10.0383 2.00000
42 -9.6682 2.00000
43 -9.5482 2.00000
44 -9.3311 2.00000
45 -9.2163 2.00000
46 -8.4869 2.00000
47 -7.7340 2.00000
48 -7.2826 2.00000
49 -7.0765 2.00000
50 -6.9838 2.00000
51 -6.8642 2.00000
52 -6.6848 2.00000
53 -6.5630 2.00000
54 -6.4732 2.00000
55 -6.3645 2.00000
56 -6.2119 2.00000
57 -6.1159 2.00000
58 -5.8698 2.00000
59 -5.6631 2.00000
60 -5.5725 2.00000
61 -5.5007 2.00000
62 -5.3035 2.00000
63 -5.2449 2.00000
64 -5.0123 2.00000
65 -4.9228 2.00000
66 -4.8663 2.00000
67 -4.8195 2.00000
68 -4.6462 2.00000
69 -4.6400 2.00000
70 -4.5712 2.00000
71 -4.5261 2.00000
72 -4.3802 2.00000
73 -4.3056 2.00000
74 -4.2514 2.00000
75 -4.1969 2.00000
76 -4.1489 2.00000
77 -4.0101 2.00000
78 -3.9172 2.00000
79 -3.8814 2.00000
80 -3.8782 2.00000
81 -3.7987 2.00000
82 -3.7750 2.00000
83 -3.6382 2.00000
84 -3.5945 2.00000
85 -3.5926 2.00000
86 -3.5065 2.00000
87 -3.4645 2.00000
88 -3.4039 2.00000
89 -3.3435 2.00000
90 -3.2293 2.00000
91 -3.2146 2.00000
92 -3.1055 2.00000
93 -3.0469 2.00000
94 -2.9271 2.00000
95 -2.9010 2.00000
96 -2.8537 2.00000
97 -2.7953 2.00000
98 -2.7234 2.00000
99 -2.6877 2.00000
100 -2.6499 2.00000
101 -2.6007 2.00000
102 -2.5537 2.00000
103 -2.4590 2.00000
104 -2.3536 2.00000
105 -2.3017 2.00000
106 -2.2715 2.00000
107 -2.2556 2.00000
108 -2.1781 2.00000
109 -2.0950 2.00000
110 -2.0119 2.00000
111 -1.9799 2.00000
112 -1.9208 2.00000
113 -1.8552 2.00000
114 -1.8223 2.00000
115 -1.7485 2.00000
116 -1.7271 2.00000
117 -1.6658 2.00000
118 -1.5920 2.00000
119 -1.5706 2.00000
120 -1.5563 2.00000
121 -1.5097 2.00000
122 -1.4764 2.00000
123 -1.4131 2.00000
124 -1.3505 2.00000
125 -1.2930 2.00000
126 -1.2811 2.00000
127 -1.1864 2.00000
128 -1.1672 2.00000
129 -1.0980 2.00000
130 -1.0701 2.00000
131 -1.0494 2.00000
132 -1.0065 2.00000
133 -0.9593 2.00000
134 -0.9015 2.00000
135 -0.8832 2.00000
136 -0.8287 2.00000
137 -0.7817 2.00000
138 -0.7496 2.00000
139 -0.7135 2.00000
140 -0.6441 2.00000
141 -0.6251 2.00000
142 -0.6107 2.00000
143 -0.5608 2.00000
144 -0.5162 2.00000
145 -0.4778 2.00000
146 -0.4267 2.00000
147 -0.4078 2.00000
148 -0.3992 2.00000
149 -0.3711 2.00000
150 -0.3444 2.00000
151 -0.2367 2.00000
152 -0.2231 2.00000
153 -0.1895 2.00000
154 -0.1404 2.00000
155 -0.1134 2.00000
156 -0.0908 2.00000
157 -0.0649 2.00000
158 -0.0218 2.00000
159 0.1081 2.00000
160 0.1383 2.00000
161 0.1794 2.00000
162 0.2178 2.00000
163 0.2297 2.00000
164 0.3011 2.00000
165 0.3633 2.00000
166 0.4216 2.00000
167 0.4288 2.00000
168 0.4988 2.00000
169 0.5586 2.00000
170 0.6018 2.00000
171 0.6144 2.00000
172 0.6617 2.00000
173 0.7347 2.00000
174 0.7605 2.00000
175 0.8622 2.00000
176 0.9754 2.00000
177 1.0643 2.00000
178 1.2039 2.00000
179 1.2767 2.00000
180 1.3353 2.00000
181 1.4584 2.00000
182 1.5636 2.00000
183 1.7477 2.00000
184 1.9059 2.00000
185 2.0277 2.00000
186 2.4008 2.00000
187 2.5056 2.00000
188 3.2254 2.00000
189 3.4097 2.00000
190 4.2802 0.92471
191 5.3121 -0.00000
192 5.9931 -0.00000
193 6.1070 -0.00000
194 6.5472 -0.00000
195 6.8536 -0.00000
196 6.9507 -0.00000
197 7.0449 -0.00000
198 7.1817 -0.00000
199 7.3698 -0.00000
200 7.5016 -0.00000
201 7.7173 -0.00000
202 7.9263 -0.00000
203 8.0423 -0.00000
204 8.0701 -0.00000
205 8.1526 -0.00000
206 8.2833 -0.00000
207 8.3044 -0.00000
208 8.3994 -0.00000
209 8.4523 -0.00000
210 8.6299 -0.00000
211 8.6937 -0.00000
212 8.8073 -0.00000
213 8.8277 -0.00000
214 8.8612 -0.00000
215 8.9169 -0.00000
216 8.9740 -0.00000
217 9.0637 -0.00000
218 9.1520 -0.00000
219 9.1718 -0.00000
220 9.2486 -0.00000
221 9.3232 -0.00000
222 9.3741 -0.00000
223 9.4503 -0.00000
224 9.4900 -0.00000
225 9.5076 -0.00000
226 9.6275 0.00000
227 9.7125 0.00000
228 9.7741 0.00000
229 9.8465 0.00000
230 9.9207 0.00000
231 9.9681 0.00000
232 10.0148 0.00000
233 10.0424 0.00000
234 10.0818 0.00000
235 10.1727 0.00000
236 10.2148 0.00000
237 10.2427 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.3531 2.00000
2 -18.0619 2.00000
3 -17.9347 2.00000
4 -17.8692 2.00000
5 -17.7375 2.00000
6 -17.6698 2.00000
7 -17.5349 2.00000
8 -17.4604 2.00000
9 -17.3213 2.00000
10 -17.2464 2.00000
11 -17.1975 2.00000
12 -17.1497 2.00000
13 -17.0545 2.00000
14 -16.9032 2.00000
15 -16.8975 2.00000
16 -16.8432 2.00000
17 -16.7996 2.00000
18 -16.7419 2.00000
19 -16.7072 2.00000
20 -16.6606 2.00000
21 -16.6230 2.00000
22 -16.5316 2.00000
23 -16.4505 2.00000
24 -16.4192 2.00000
25 -16.3505 2.00000
26 -16.3131 2.00000
27 -16.2899 2.00000
28 -16.2367 2.00000
29 -16.2017 2.00000
30 -16.0700 2.00000
31 -15.8908 2.00000
32 -14.0339 2.00000
33 -13.5115 2.00000
34 -13.2479 2.00000
35 -13.0360 2.00000
36 -12.9471 2.00000
37 -12.8052 2.00000
38 -12.5486 2.00000
39 -12.4709 2.00000
40 -10.1060 2.00000
41 -10.0393 2.00000
42 -9.6611 2.00000
43 -9.5461 2.00000
44 -9.3168 2.00000
45 -9.2431 2.00000
46 -8.4749 2.00000
47 -7.6963 2.00000
48 -7.2508 2.00000
49 -7.0827 2.00000
50 -7.0432 2.00000
51 -6.8478 2.00000
52 -6.7069 2.00000
53 -6.5746 2.00000
54 -6.4316 2.00000
55 -6.3315 2.00000
56 -6.1961 2.00000
57 -6.1659 2.00000
58 -5.9637 2.00000
59 -5.6888 2.00000
60 -5.5453 2.00000
61 -5.4666 2.00000
62 -5.3480 2.00000
63 -5.2374 2.00000
64 -5.0430 2.00000
65 -4.9531 2.00000
66 -4.8586 2.00000
67 -4.7765 2.00000
68 -4.6912 2.00000
69 -4.6036 2.00000
70 -4.5381 2.00000
71 -4.4264 2.00000
72 -4.3849 2.00000
73 -4.3391 2.00000
74 -4.2612 2.00000
75 -4.1796 2.00000
76 -4.1158 2.00000
77 -4.0265 2.00000
78 -3.9519 2.00000
79 -3.8709 2.00000
80 -3.8228 2.00000
81 -3.7765 2.00000
82 -3.7433 2.00000
83 -3.6781 2.00000
84 -3.6357 2.00000
85 -3.5501 2.00000
86 -3.5399 2.00000
87 -3.4528 2.00000
88 -3.4012 2.00000
89 -3.3595 2.00000
90 -3.3015 2.00000
91 -3.1552 2.00000
92 -3.1253 2.00000
93 -3.0596 2.00000
94 -3.0041 2.00000
95 -2.9496 2.00000
96 -2.8133 2.00000
97 -2.7675 2.00000
98 -2.6995 2.00000
99 -2.6231 2.00000
100 -2.5854 2.00000
101 -2.5477 2.00000
102 -2.5285 2.00000
103 -2.4324 2.00000
104 -2.4004 2.00000
105 -2.3766 2.00000
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187 2.5368 2.00000
188 3.2259 2.00000
189 3.3982 2.00000
190 4.2638 1.06319
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192 5.8890 -0.00000
193 6.0905 -0.00000
194 6.6800 -0.00000
195 6.7764 -0.00000
196 6.9400 -0.00000
197 7.0817 -0.00000
198 7.3072 -0.00000
199 7.4188 -0.00000
200 7.5157 -0.00000
201 7.7949 -0.00000
202 7.8850 -0.00000
203 7.9497 -0.00000
204 8.0548 -0.00000
205 8.0970 -0.00000
206 8.2401 -0.00000
207 8.3699 -0.00000
208 8.4377 -0.00000
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210 8.5590 -0.00000
211 8.6473 -0.00000
212 8.7208 -0.00000
213 8.7562 -0.00000
214 8.8475 -0.00000
215 8.9147 -0.00000
216 8.9614 -0.00000
217 9.0636 -0.00000
218 9.0661 -0.00000
219 9.1754 -0.00000
220 9.2164 -0.00000
221 9.3052 -0.00000
222 9.3341 -0.00000
223 9.4095 -0.00000
224 9.5404 -0.00000
225 9.5765 -0.00000
226 9.6575 0.00000
227 9.7093 0.00000
228 9.7636 0.00000
229 9.7759 0.00000
230 9.8967 0.00000
231 9.9438 0.00000
232 9.9994 0.00000
233 10.0412 0.00000
234 10.0789 0.00000
235 10.1442 0.00000
236 10.2620 0.00000
237 10.3097 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
18.830 26.275 0.009 0.019 -0.007 0.017 0.036 -0.013
26.275 36.666 0.012 0.027 -0.009 0.024 0.051 -0.018
0.009 0.012 4.233 -0.002 -0.000 7.891 -0.004 -0.000
0.019 0.027 -0.002 4.226 0.000 -0.004 7.878 0.001
-0.007 -0.009 -0.000 0.000 4.232 -0.000 0.001 7.890
0.017 0.024 7.891 -0.004 -0.000 14.721 -0.007 -0.001
0.036 0.051 -0.004 7.878 0.001 -0.007 14.698 0.001
-0.013 -0.018 -0.000 0.001 7.890 -0.001 0.001 14.720
total augmentation occupancy for first ion, spin component: 1
9.363 -4.791 0.884 2.849 -0.141 -0.342 -1.027 0.066
-4.791 2.842 -0.691 -2.092 0.153 0.239 0.658 -0.063
0.884 -0.691 3.426 0.897 2.159 -1.047 -0.274 -0.799
2.849 -2.092 0.897 4.019 -0.736 -0.278 -1.082 0.246
-0.141 0.153 2.159 -0.736 5.199 -0.801 0.242 -1.710
-0.342 0.239 -1.047 -0.278 -0.801 0.336 0.087 0.296
-1.027 0.658 -0.274 -1.082 0.242 0.087 0.323 -0.081
0.066 -0.063 -0.799 0.246 -1.710 0.296 -0.081 0.581
------------------------ 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 -4152.69811 -4016.97140 -3712.51375 402.13393 -197.15256 370.23065
Hartree 2642.57613 2616.79352 2865.65612 27.82589 -152.60753 150.19341
E(xc) -1642.00985 -1641.61614 -1642.10272 0.45128 -0.14855 0.96002
Local -3751.85243 -3811.63852 -4380.31438 -392.81751 354.14987 -484.80061
n-local -104.63564 -102.48240 -100.21032 15.15694 0.46594 -0.48082
augment 90.63764 88.49077 86.77466 -3.40719 -0.96532 -1.10298
Kinetic 6444.18872 6397.49441 6409.37266 -61.18043 -4.65766 -44.02086
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 3.5841319 7.4479217 4.0399215 -11.8370971 -0.9158004 -9.0211937
in kB 5.4753696 11.3779641 6.1716656 -18.0831744 -1.3990406 -13.7814040
external PRESSURE = 7.6749998 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 -.528E+02 -.536E+02 -.181E+02 0.586E+02 0.589E+02 0.565E+00 -.521E+01 -.519E+01 0.390E-03 0.160E-03 0.321E-03
0.264E+02 0.286E+02 0.569E+02 -.285E+02 -.323E+02 -.613E+02 0.219E+01 0.363E+01 0.457E+01 -.946E-03 0.165E-02 -.287E-03
-.446E+02 -.455E+01 -.161E+02 0.515E+02 0.436E+01 0.184E+02 -.680E+01 0.254E-01 -.240E+01 0.113E-03 0.787E-03 0.576E-03
-----------------------------------------------------------------------------------------------
0.323E+02 -.106E+03 -.281E+02 -.995E-13 0.657E-13 -.568E-13 -.323E+02 0.106E+03 0.281E+02 0.186E-02 -.250E-01 0.243E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10129 6.43870 8.60488 0.338770 -0.028799 -0.268515
7.99205 5.45011 8.33558 -0.082970 0.047703 -0.027776
3.36413 4.59049 0.09858 1.651765 -0.492115 0.437699
2.14526 8.22007 2.71090 -0.030351 -0.000342 0.056222
6.92214 8.40968 0.25228 0.023532 0.041675 -0.087575
6.26913 5.46172 6.81390 -0.239560 0.050357 0.106425
2.16094 1.15678 5.11123 0.196023 0.362286 -0.088424
5.34873 4.59186 2.70609 -0.028338 -0.518673 -0.216696
5.47516 1.09620 9.43504 -0.185151 0.044244 0.162217
0.13778 4.93501 5.50114 0.837661 -0.122926 -0.321680
4.42249 0.05625 6.92421 -0.326851 0.125468 -0.102664
2.24753 2.44336 9.80925 0.305627 0.375230 -0.060220
10.08460 1.12535 8.92820 0.022485 -0.186715 0.008893
8.58447 8.91534 4.22531 0.205014 0.128444 0.165389
6.04431 1.75710 2.09194 0.154869 -0.464708 -0.175972
9.96460 7.10376 0.73282 -0.006807 0.040131 0.068466
8.78154 3.44895 7.38560 -0.048971 -0.162245 0.158200
6.17821 2.52400 7.01445 -0.063523 0.076005 0.019634
1.42485 2.03820 2.36808 0.341569 -0.118286 0.058468
5.89209 8.20939 5.44462 -0.022131 0.039850 -0.004094
0.22522 9.46201 6.52689 0.280821 0.377596 -0.159551
5.05499 9.01119 2.58281 -0.057794 0.264535 0.108222
0.28091 6.91924 7.82887 0.097247 0.223672 -0.013253
8.31440 5.97113 3.25489 -0.133739 0.138209 -0.202760
9.27671 1.26840 1.82551 -0.118460 0.162716 -0.056942
6.09697 7.47047 9.32141 -0.148899 -0.032504 0.289194
3.80633 5.93190 9.42729 -0.452237 0.696590 -0.441527
4.68073 4.61281 1.17347 -0.661413 0.173335 -0.265911
2.07070 0.95046 3.46587 -0.428641 -0.193356 0.006406
2.42939 1.66405 1.08233 -0.407916 0.056017 0.057800
3.62981 3.22336 9.28931 -0.280140 -0.182582 0.090407
5.59395 3.97573 6.55974 -0.018161 0.119774 -0.091333
6.03818 8.16551 1.60903 0.087663 0.028005 0.077129
6.20612 6.61292 5.62958 -0.000383 -0.094915 0.016422
4.24445 0.42529 8.52479 0.017668 -0.021831 -0.019804
5.12126 1.67990 0.74635 0.078757 -0.172820 -0.168249
8.11970 7.59446 3.40931 -0.004279 -0.595574 -0.082111
6.09618 2.38729 8.63107 0.238718 0.000659 -0.153265
5.34475 1.30769 6.34056 -0.029295 -0.136975 0.023215
0.49272 6.64157 9.43921 0.071114 0.008832 0.212153
1.54779 1.41040 8.77645 -0.453220 -0.153643 -0.178356
5.51703 2.97891 2.99233 -0.083187 0.148218 0.649265
8.81155 6.85019 7.67647 -0.243270 -0.031041 -0.039716
1.03294 7.93913 1.50079 -0.054232 -0.067526 -0.183318
7.73021 2.42777 6.56226 -0.076842 -0.015213 0.181243
9.34355 2.55382 8.65105 0.008908 0.122127 0.187854
6.86939 5.21541 2.98773 -0.422772 0.122381 -0.318188
4.98671 8.37093 4.08499 -0.085890 -0.302805 0.234213
5.05266 8.68912 6.80503 0.010838 -0.059161 0.044212
9.81214 8.54634 5.27150 -0.140502 -0.055695 -0.116584
3.53606 8.86120 1.97873 -0.001673 0.100244 -0.063271
5.75970 0.32526 2.82447 -0.170331 -0.163608 0.028561
0.82425 5.81585 6.72663 -0.046357 -0.429364 -0.133839
9.92429 3.50615 6.22115 0.226915 0.194029 -0.003532
9.00297 5.46218 4.66981 -0.478812 0.136273 -0.138516
9.75324 0.69692 0.33365 -0.042850 -0.088002 0.027500
6.81553 10.03865 9.57133 -0.046876 -0.051397 0.006867
9.31723 0.12841 3.24095 -0.058887 -0.197522 0.027795
1.51645 4.09306 0.09424 -0.091388 -0.168181 -0.007899
9.29792 10.01284 7.87706 -0.034547 -0.036414 -0.021468
4.03714 5.47961 3.65426 0.268840 0.333632 0.062686
7.21459 9.43191 5.30747 0.045180 -0.143671 -0.037676
9.37675 5.65713 1.75223 -0.066805 -0.096238 0.120120
8.62672 8.17940 0.47258 -0.084859 -0.185055 -0.107405
3.17824 10.11251 5.78037 -0.151364 0.152571 -0.007766
1.33556 4.54784 4.35403 -0.110456 0.064500 -0.158112
1.20682 8.32281 7.38173 0.076641 0.110103 0.015050
7.72585 2.03757 1.68250 0.047034 -0.056298 -0.167905
0.69337 0.85336 5.90499 0.228921 0.045183 -0.188856
2.88888 2.71865 5.25871 -0.099496 0.558610 0.370412
3.70637 5.04411 4.99868 -0.258022 -0.564047 -0.804474
2.59590 4.06612 4.89780 0.426630 -0.159101 0.328944
9.05235 9.11510 0.37470 -0.114388 0.037377 -0.077613
3.17069 9.24917 5.23634 0.070116 -0.150676 0.012196
2.01192 7.98237 6.84406 -0.073498 0.076842 0.070063
7.71688 2.71225 0.90515 0.103756 0.105584 0.030277
0.06746 1.65740 6.03148 0.051616 -0.189450 -0.030907
6.98411 9.71879 8.53518 -0.016255 -0.051643 -0.068939
9.36332 0.88707 4.05436 -0.001059 -0.027894 -0.034501
1.04711 4.62179 9.40831 0.420416 -0.080222 0.024922
8.44289 0.41561 7.49544 -0.088092 -0.021646 -0.019064
4.50959 6.45610 3.67979 -0.047842 0.487857 0.170375
7.60205 9.60796 6.30832 0.060843 0.092306 0.049837
0.09302 5.08943 2.08696 0.022676 0.002890 0.045983
7.67829 0.49745 9.83324 -0.043640 -0.064046 0.041440
0.20702 9.94421 3.22301 0.007144 -0.051543 -0.038935
0.70337 4.01519 0.82788 0.619284 0.413525 0.265743
8.95742 9.16275 8.46756 -0.089736 -0.036538 0.059345
3.20118 5.61667 2.91146 -0.137870 -0.156360 0.602098
6.71145 0.17347 4.95169 0.025181 0.079755 0.001620
8.77996 5.01405 1.07723 0.147333 0.023505 0.013696
3.61695 5.77333 5.68675 -0.257355 0.600187 0.107862
0.95828 3.91524 3.61429 0.049240 -0.043969 0.133304
3.84932 2.69103 5.60364 0.081569 -0.165694 -0.080879
-----------------------------------------------------------------------------------
total drift: 0.029878 -0.018398 -0.031108
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -628.8905438447 eV
energy without entropy= -628.8359134140 energy(sigma->0) = -628.87233370
d Force = 0.1486358E-01[-0.572E-03, 0.303E-01] d Energy = 0.1492438E-01-0.608E-04
d Force =-0.1917183E-01[-0.843E-01, 0.459E-01] d Ewald =-0.1885280E-01-0.319E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.1711511E+00 (-0.4084234E+01)
number of electron 378.9999845 magnetization
augmentation part 18.6758430 magnetization
free energy = -0.629061702142E+03 energy without entropy= -0.629007111098E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 2) ---------------------------------------
eigenvalue-minimisations : 4425
total energy-change (2. order) :-0.7945040E-01 (-0.9987757E-01)
number of electron 378.9999845 magnetization
augmentation part 18.6824947 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8887
0.8887
free energy = -0.629141152541E+03 energy without entropy= -0.629086538847E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 3) ---------------------------------------
eigenvalue-minimisations : 4479
total energy-change (2. order) : 0.1088808E-01 (-0.2348410E-02)
number of electron 378.9999845 magnetization
augmentation part 18.6787523 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4162
1.0380 1.7944
free energy = -0.629130264460E+03 energy without entropy= -0.629075646772E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 4) ---------------------------------------
eigenvalue-minimisations : 4407
total energy-change (2. order) : 0.3967537E-02 (-0.2130273E-02)
number of electron 378.9999845 magnetization
augmentation part 18.6751614 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2451
1.8954 0.9807 0.8592
free energy = -0.629126296923E+03 energy without entropy= -0.629071676005E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 5) ---------------------------------------
eigenvalue-minimisations : 4470
total energy-change (2. order) :-0.1453611E-04 (-0.4169639E-03)
number of electron 378.9999845 magnetization
augmentation part 18.6765241 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2661
2.2165 1.0205 1.0205 0.8069
free energy = -0.629126311459E+03 energy without entropy= -0.629071687357E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 6) ---------------------------------------
eigenvalue-minimisations : 4389
total energy-change (2. order) :-0.8177583E-05 (-0.1422191E-03)
number of electron 378.9999845 magnetization
augmentation part 18.6765659 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2390
2.2660 0.9896 0.9896 0.9748 0.9748
free energy = -0.629126319637E+03 energy without entropy= -0.629071693620E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 7) ---------------------------------------
eigenvalue-minimisations : 4434
total energy-change (2. order) : 0.2114017E-04 (-0.1553996E-04)
number of electron 378.9999845 magnetization
augmentation part 18.6770120 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2949
2.4487 0.9998 0.9998 1.2919 1.2919 0.7372
free energy = -0.629126298497E+03 energy without entropy= -0.629071672251E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 8) ---------------------------------------
eigenvalue-minimisations : 4479
total energy-change (2. order) : 0.9685056E-05 (-0.6739614E-05)
number of electron 378.9999845 magnetization
augmentation part 18.6770120 magnetization
free energy = -0.629126288812E+03 energy without entropy= -0.629071662144E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -87.0412 2 -84.9394 3 -87.0433 4 -86.0138 5 -86.5512
6 -86.4822 7 -86.1029 8 -86.5250 9 -86.5369 10 -86.5401
11 -87.0675 12 -86.3707 13 -86.5833 14 -85.8862 15 -86.8663
16 -86.4405 17 -86.2070 18 -86.8180 19 -85.9633 20 -86.7112
21 -85.8483 22 -87.0851 23 -86.5839 24 -86.6222 25 -86.3338
26 -73.1826 27 -73.3669 28 -72.7143 29 -72.6237 30 -72.5533
31 -72.3693 32 -72.9979 33 -72.7471 34 -73.1231 35 -72.9545
36 -72.7089 37 -72.5786 38 -72.6880 39 -73.1426 40 -72.5089
41 -72.8576 42 -72.6285 43 -72.1517 44 -72.6300 45 -72.6814
46 -72.6192 47 -72.6362 48 -73.0103 49 -73.1124 50 -72.2024
51 -72.6134 52 -73.0318 53 -72.6591 54 -72.5153 55 -72.6630
56 -73.0625 57 -50.0647 58 -50.2280 59 -50.3061 60 -49.9822
61 -50.6896 62 -49.8926 63 -50.1446 64 -64.8753 65 -65.0142
66 -64.4767 67 -64.7116 68 -65.3882 69 -64.5677 70 -64.9344
71 -64.5331 72 -28.9980 73 -35.7058 74 -36.0099 75 -35.7231
76 -36.1996 77 -35.4964 78 -34.5919 79 -34.4988 80 -34.2082
81 -34.5179 82 -34.0847 83 -34.4328 84 -34.3562 85 -34.4567
86 -34.4194 87 -34.4867 88 -34.3257 89 -33.5590 90 -34.2129
91 -34.1762 92 -35.1684 93 -35.3568 94 -35.5045
E-fermi : 4.2782 XC(G=0): -9.0547 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.3825 2.00000
2 -18.0715 2.00000
3 -17.9156 2.00000
4 -17.7852 2.00000
5 -17.7507 2.00000
6 -17.6751 2.00000
7 -17.5235 2.00000
8 -17.4448 2.00000
9 -17.2697 2.00000
10 -17.2341 2.00000
11 -17.2129 2.00000
12 -17.1310 2.00000
13 -17.0649 2.00000
14 -16.9265 2.00000
15 -16.8994 2.00000
16 -16.8427 2.00000
17 -16.7866 2.00000
18 -16.7462 2.00000
19 -16.6954 2.00000
20 -16.6579 2.00000
21 -16.5803 2.00000
22 -16.5523 2.00000
23 -16.4702 2.00000
24 -16.4304 2.00000
25 -16.3400 2.00000
26 -16.3067 2.00000
27 -16.2612 2.00000
28 -16.2508 2.00000
29 -16.2141 2.00000
30 -16.1623 2.00000
31 -15.8546 2.00000
32 -14.0871 2.00000
33 -13.5425 2.00000
34 -13.3082 2.00000
35 -13.0158 2.00000
36 -12.9868 2.00000
37 -12.8393 2.00000
38 -12.5844 2.00000
39 -12.5177 2.00000
40 -10.0913 2.00000
41 -10.0290 2.00000
42 -9.6482 2.00000
43 -9.5367 2.00000
44 -9.3190 2.00000
45 -9.2019 2.00000
46 -8.4364 2.00000
47 -7.7314 2.00000
48 -7.2750 2.00000
49 -7.0374 2.00000
50 -6.9808 2.00000
51 -6.8592 2.00000
52 -6.6656 2.00000
53 -6.5820 2.00000
54 -6.4760 2.00000
55 -6.3606 2.00000
56 -6.2125 2.00000
57 -6.1119 2.00000
58 -5.8687 2.00000
59 -5.6705 2.00000
60 -5.5685 2.00000
61 -5.4841 2.00000
62 -5.3092 2.00000
63 -5.2572 2.00000
64 -5.0123 2.00000
65 -4.9049 2.00000
66 -4.8770 2.00000
67 -4.8167 2.00000
68 -4.6406 2.00000
69 -4.6298 2.00000
70 -4.5847 2.00000
71 -4.5593 2.00000
72 -4.3881 2.00000
73 -4.3066 2.00000
74 -4.2611 2.00000
75 -4.1876 2.00000
76 -4.1670 2.00000
77 -4.0288 2.00000
78 -3.9138 2.00000
79 -3.8941 2.00000
80 -3.8756 2.00000
81 -3.7969 2.00000
82 -3.7830 2.00000
83 -3.6579 2.00000
84 -3.6120 2.00000
85 -3.6040 2.00000
86 -3.5254 2.00000
87 -3.4617 2.00000
88 -3.4081 2.00000
89 -3.3272 2.00000
90 -3.2393 2.00000
91 -3.2322 2.00000
92 -3.1206 2.00000
93 -3.0411 2.00000
94 -2.9373 2.00000
95 -2.9083 2.00000
96 -2.8512 2.00000
97 -2.7833 2.00000
98 -2.7357 2.00000
99 -2.7215 2.00000
100 -2.6499 2.00000
101 -2.5936 2.00000
102 -2.5539 2.00000
103 -2.4668 2.00000
104 -2.3512 2.00000
105 -2.3056 2.00000
106 -2.2716 2.00000
107 -2.2473 2.00000
108 -2.1821 2.00000
109 -2.0910 2.00000
110 -2.0264 2.00000
111 -1.9767 2.00000
112 -1.9229 2.00000
113 -1.8350 2.00000
114 -1.8072 2.00000
115 -1.7388 2.00000
116 -1.7212 2.00000
117 -1.6566 2.00000
118 -1.5859 2.00000
119 -1.5647 2.00000
120 -1.5469 2.00000
121 -1.5047 2.00000
122 -1.4689 2.00000
123 -1.4329 2.00000
124 -1.3462 2.00000
125 -1.3035 2.00000
126 -1.2768 2.00000
127 -1.1731 2.00000
128 -1.1582 2.00000
129 -1.0965 2.00000
130 -1.0676 2.00000
131 -1.0283 2.00000
132 -1.0137 2.00000
133 -0.9665 2.00000
134 -0.9056 2.00000
135 -0.8742 2.00000
136 -0.8247 2.00000
137 -0.7750 2.00000
138 -0.7580 2.00000
139 -0.7374 2.00000
140 -0.6463 2.00000
141 -0.6256 2.00000
142 -0.6078 2.00000
143 -0.5731 2.00000
144 -0.5303 2.00000
145 -0.4936 2.00000
146 -0.4233 2.00000
147 -0.4134 2.00000
148 -0.4041 2.00000
149 -0.3731 2.00000
150 -0.3640 2.00000
151 -0.2507 2.00000
152 -0.2124 2.00000
153 -0.1780 2.00000
154 -0.1197 2.00000
155 -0.1073 2.00000
156 -0.0832 2.00000
157 -0.0639 2.00000
158 -0.0188 2.00000
159 0.1026 2.00000
160 0.1286 2.00000
161 0.1798 2.00000
162 0.2145 2.00000
163 0.2468 2.00000
164 0.2821 2.00000
165 0.3779 2.00000
166 0.4190 2.00000
167 0.4368 2.00000
168 0.4955 2.00000
169 0.5393 2.00000
170 0.5830 2.00000
171 0.6349 2.00000
172 0.6565 2.00000
173 0.7336 2.00000
174 0.7709 2.00000
175 0.8342 2.00000
176 0.9719 2.00000
177 1.0253 2.00000
178 1.1595 2.00000
179 1.2555 2.00000
180 1.3478 2.00000
181 1.4499 2.00000
182 1.5718 2.00000
183 1.7295 2.00000
184 1.8748 2.00000
185 2.0054 2.00000
186 2.4018 2.00000
187 2.5307 2.00000
188 3.2447 2.00000
189 3.4229 2.00000
190 4.2873 0.92320
191 5.3091 -0.00000
192 6.0248 -0.00000
193 6.1259 -0.00000
194 6.6068 -0.00000
195 6.8657 -0.00000
196 6.9762 -0.00000
197 7.0747 -0.00000
198 7.1860 -0.00000
199 7.3745 -0.00000
200 7.5255 -0.00000
201 7.7519 -0.00000
202 7.9418 -0.00000
203 8.0560 -0.00000
204 8.0825 -0.00000
205 8.1675 -0.00000
206 8.2768 -0.00000
207 8.3182 -0.00000
208 8.3898 -0.00000
209 8.4514 -0.00000
210 8.6199 -0.00000
211 8.7073 -0.00000
212 8.8109 -0.00000
213 8.8352 -0.00000
214 8.8507 -0.00000
215 8.9209 -0.00000
216 8.9655 -0.00000
217 9.0704 -0.00000
218 9.1489 -0.00000
219 9.1563 -0.00000
220 9.2440 -0.00000
221 9.3142 -0.00000
222 9.3638 -0.00000
223 9.4727 -0.00000
224 9.4874 -0.00000
225 9.5037 -0.00000
226 9.6189 0.00000
227 9.7045 0.00000
228 9.8011 0.00000
229 9.8422 0.00000
230 9.9536 0.00000
231 9.9889 0.00000
232 10.0045 0.00000
233 10.0498 0.00000
234 10.0844 0.00000
235 10.1729 0.00000
236 10.2314 0.00000
237 10.2793 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.3769 2.00000
2 -18.0751 2.00000
3 -17.9135 2.00000
4 -17.8308 2.00000
5 -17.7525 2.00000
6 -17.6153 2.00000
7 -17.5264 2.00000
8 -17.4467 2.00000
9 -17.3032 2.00000
10 -17.2284 2.00000
11 -17.1848 2.00000
12 -17.1295 2.00000
13 -17.0738 2.00000
14 -16.9176 2.00000
15 -16.8860 2.00000
16 -16.8742 2.00000
17 -16.7914 2.00000
18 -16.7351 2.00000
19 -16.6954 2.00000
20 -16.6492 2.00000
21 -16.6192 2.00000
22 -16.5152 2.00000
23 -16.4973 2.00000
24 -16.4055 2.00000
25 -16.3372 2.00000
26 -16.3223 2.00000
27 -16.2637 2.00000
28 -16.2346 2.00000
29 -16.2154 2.00000
30 -16.1631 2.00000
31 -15.8560 2.00000
32 -14.0870 2.00000
33 -13.5417 2.00000
34 -13.3077 2.00000
35 -13.0183 2.00000
36 -12.9886 2.00000
37 -12.8393 2.00000
38 -12.5853 2.00000
39 -12.5168 2.00000
40 -10.0960 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
18.829 26.273 0.009 0.018 -0.006 0.017 0.035 -0.011
26.273 36.664 0.012 0.026 -0.008 0.023 0.049 -0.015
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0.035 0.049 -0.004 7.878 0.001 -0.007 14.698 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 -4139.83464 -4030.00752 -3714.67078 409.79505 -202.27365 371.93585
Hartree 2651.86451 2607.04471 2863.29220 27.03865 -155.43267 147.21243
E(xc) -1642.02874 -1641.55856 -1642.08160 0.41978 -0.13528 0.93867
Local -3774.22195 -3788.87471 -4375.83422 -398.75142 361.44068 -482.84967
n-local -104.42845 -102.95616 -100.46336 15.93293 0.42279 -0.00311
augment 90.66225 88.54152 86.78340 -3.46868 -0.95806 -1.18009
Kinetic 6445.40100 6396.45468 6408.89531 -61.88204 -4.85726 -44.70419
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.7916515 6.0216300 3.2986166 -10.9157206 -1.7934478 -8.6501013
in kB 7.3200607 9.1990616 5.0391966 -16.6756154 -2.7397958 -13.2144975
external PRESSURE = 7.1861063 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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0.148E+01 -.301E+02 0.831E+01 0.898E+00 0.358E+02 -.798E+01 -.247E+01 -.523E+01 -.875E-01 -.355E-03 -.694E-04 -.216E-03
-.150E+02 -.751E+01 -.361E+02 0.170E+02 0.847E+01 0.411E+02 -.197E+01 -.908E+00 -.502E+01 -.109E-02 0.100E-02 -.522E-03
-.359E+02 0.270E+02 -.971E+01 0.403E+02 -.298E+02 0.115E+02 -.436E+01 0.274E+01 -.169E+01 0.603E-03 -.874E-03 0.399E-03
-.287E+02 -.214E+02 -.107E+02 0.329E+02 0.245E+02 0.120E+02 -.431E+01 -.311E+01 -.131E+01 -.149E-02 0.684E-03 0.638E-03
-.362E+02 0.161E+02 0.737E+01 0.413E+02 -.178E+02 -.741E+01 -.505E+01 0.161E+01 -.551E-02 0.360E-03 0.948E-03 0.195E-03
0.360E+02 -.472E+01 -.349E+02 -.399E+02 0.475E+01 0.392E+02 0.422E+01 0.301E+00 -.374E+01 0.138E-02 -.108E-02 0.106E-02
0.106E+02 0.327E+02 -.190E+02 -.124E+02 -.371E+02 0.220E+02 0.177E+01 0.436E+01 -.299E+01 -.743E-03 0.123E-02 -.916E-04
0.457E+02 -.147E+02 0.347E+02 -.495E+02 0.151E+02 -.373E+02 0.367E+01 -.517E+00 0.326E+01 0.139E-02 -.627E-03 0.344E-03
0.381E+01 -.448E+02 0.176E+02 -.624E+01 0.494E+02 -.194E+02 0.251E+01 -.462E+01 0.180E+01 -.149E-02 0.932E-03 -.811E-03
0.211E+02 0.350E+02 0.294E+02 -.238E+02 -.380E+02 -.327E+02 0.287E+01 0.304E+01 0.324E+01 -.126E-02 -.103E-02 0.441E-03
0.171E+02 -.519E+02 -.517E+02 -.178E+02 0.566E+02 0.559E+02 0.520E+00 -.488E+01 -.471E+01 0.442E-03 -.659E-04 -.925E-03
0.270E+02 0.295E+02 0.571E+02 -.293E+02 -.336E+02 -.620E+02 0.227E+01 0.382E+01 0.470E+01 0.136E-02 -.123E-02 -.149E-03
-.446E+02 -.358E+01 -.158E+02 0.514E+02 0.332E+01 0.180E+02 -.678E+01 0.169E+00 -.238E+01 0.424E-03 -.125E-02 -.752E-03
-----------------------------------------------------------------------------------------------
0.358E+02 -.101E+03 -.180E+02 -.320E-12 -.426E-13 0.217E-12 -.358E+02 0.101E+03 0.180E+02 -.689E-01 0.877E-02 -.404E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10724 6.42857 8.60433 0.033578 -0.036954 -0.035434
7.98858 5.45303 8.33561 -0.085311 0.014800 -0.036188
3.38176 4.57941 0.10199 0.970966 -0.186461 -0.336518
2.14553 8.21813 2.71074 -0.033464 -0.005419 -0.004069
6.91933 8.40723 0.24928 -0.022133 0.085966 0.094762
6.26129 5.46443 6.82027 -0.131856 0.070510 -0.030298
2.16454 1.17018 5.10487 0.086525 0.171524 -0.095696
5.34238 4.58750 2.69335 -0.091188 -0.365779 0.179947
5.47131 1.09651 9.43682 -0.007718 -0.110376 -0.114185
0.14943 4.93178 5.49602 0.261216 -0.062765 -0.361223
4.41573 0.05930 6.92228 -0.232612 -0.064362 0.051889
2.25533 2.44194 9.80186 -0.255830 0.159578 -0.061106
10.08274 1.11925 8.92808 -0.195288 -0.022248 0.065547
8.58731 8.91158 4.22803 0.021434 -0.044496 -0.021910
6.04304 1.75163 2.08353 0.091490 -0.045191 0.165906
9.96373 7.10419 0.73417 -0.007413 -0.022958 -0.013855
8.77376 3.44443 7.39454 0.272049 -0.044438 0.017716
6.17916 2.52148 7.01752 -0.041449 0.151938 -0.079445
1.42534 2.03651 2.36322 0.136792 -0.017491 0.069461
5.89188 8.21192 5.44687 0.045342 -0.087215 0.073713
0.23049 9.46836 6.52260 0.170740 0.194653 -0.136341
5.05431 9.02327 2.58993 -0.137856 -0.181409 -0.022788
0.28314 6.92605 7.82855 -0.011348 -0.126970 -0.017609
8.31232 5.97445 3.24601 -0.245067 -0.377499 -0.048998
9.27032 1.26747 1.82353 0.059315 0.057854 -0.033541
6.08171 7.47041 9.33382 -0.166891 -0.089670 0.182098
3.78626 5.93841 9.41454 -0.170872 0.425214 -0.419663
4.63896 4.61575 1.17576 0.024368 0.061360 0.123494
2.05846 0.94589 3.45935 -0.270093 -0.161332 0.214652
2.41822 1.66531 1.07869 -0.237476 -0.053310 -0.060980
3.62566 3.20461 9.27858 0.172828 0.034606 0.025174
5.59672 3.97576 6.56140 -0.042026 -0.007167 -0.072201
6.04137 8.17415 1.61457 0.024696 0.115651 0.146112
6.20305 6.61277 5.63132 -0.008357 -0.061439 0.034278
4.24327 0.42496 8.52814 -0.034258 -0.028781 -0.134159
5.11799 1.67631 0.74200 0.009719 -0.046542 0.048175
8.11843 7.58148 3.41023 -0.005128 0.041158 0.050838
6.10857 2.38149 8.63133 0.139004 -0.008287 -0.018856
5.34511 1.30421 6.34484 -0.027257 -0.049718 -0.025118
0.49537 6.63872 9.44174 0.002490 0.068480 0.071080
1.53515 1.40446 8.77081 -0.039805 0.058089 0.002386
5.51163 2.97848 3.00096 -0.002990 -0.129890 0.242939
8.80857 6.84929 7.67284 -0.069195 -0.005843 -0.009694
1.03280 7.93831 1.49705 0.000834 -0.014649 -0.098692
7.73232 2.42113 6.56907 -0.134574 -0.046680 0.108556
9.34520 2.55677 8.66038 0.000322 0.022764 0.179562
6.85628 5.21344 2.96996 -0.074326 0.272897 -0.345111
4.98529 8.37044 4.09160 -0.127630 -0.166978 0.038904
5.05446 8.68932 6.80668 -0.114090 0.096288 0.080939
9.80983 8.54126 5.26950 0.049802 0.015045 0.085718
3.53572 8.86570 1.97850 0.040059 0.111704 0.011484
5.75151 0.33068 2.82704 -0.091790 -0.040131 0.089975
0.82717 5.80823 6.72554 -0.060227 -0.146097 0.033595
9.92694 3.50801 6.22793 0.071315 0.214088 0.082677
8.99519 5.46208 4.66664 -0.170655 -0.021549 -0.022179
9.74595 0.69117 0.33202 -0.043861 -0.099870 0.082074
6.81419 10.03564 9.57274 -0.077664 0.039851 -0.044524
9.31688 0.12272 3.24009 -0.078074 -0.109149 -0.021967
1.54340 4.10225 0.09758 0.151949 -0.248098 -0.216136
9.29550 10.01111 7.87678 -0.021360 -0.059492 -0.123150
4.04306 5.49064 3.66292 0.225117 0.123641 -0.464129
7.21657 9.43080 5.30941 0.043469 -0.033694 -0.032816
9.37927 5.65619 1.75335 -0.054306 -0.100324 0.027562
8.62151 8.17382 0.46883 0.041428 -0.073531 -0.109105
3.16875 10.11491 5.78213 -0.068947 0.054290 -0.115888
1.33880 4.54490 4.34554 0.165852 0.185607 0.176670
1.20785 8.32453 7.38305 0.035388 0.230926 -0.038810
7.72472 2.03628 1.68033 -0.121792 -0.041473 -0.136187
0.69637 0.85530 5.89699 0.218288 0.066358 -0.168530
2.89504 2.73109 5.26407 -0.061185 0.026327 0.433359
3.70193 5.03850 4.98946 0.037824 0.597321 0.213731
2.60342 4.06750 4.90473 0.036389 0.026807 0.005760
9.04868 9.11295 0.37081 -0.169023 -0.073309 -0.060836
3.17198 9.24669 5.23733 0.040505 0.023393 0.074783
2.01221 7.98568 6.84650 -0.009158 0.043946 0.045093
7.71834 2.71719 0.90959 0.111061 0.124925 -0.002768
0.06598 1.65257 6.03283 0.024915 -0.114468 -0.036961
6.98194 9.71829 8.53443 -0.027398 -0.035079 -0.038733
9.36387 0.88536 4.05149 -0.006646 -0.064895 -0.047735
1.07537 4.62457 9.40970 0.378544 -0.029333 0.007571
8.44010 0.41534 7.49466 -0.057730 -0.043505 0.002428
4.51131 6.47053 3.67560 -0.095194 0.392865 0.242305
7.60724 9.61352 6.31072 0.020742 0.052606 -0.036463
0.09745 5.09070 2.08598 0.009279 0.001599 0.070531
7.67729 0.49596 9.83442 -0.070548 -0.091603 0.027821
0.20756 9.94134 3.22047 -0.004581 -0.048323 -0.048000
0.75993 4.04963 0.84392 0.254412 0.337301 0.502097
8.95460 9.16155 8.47090 -0.063489 -0.009440 -0.002325
3.20436 5.60375 2.91627 -0.108805 -0.063942 0.616165
6.71295 0.17541 4.95247 0.076049 -0.002890 0.023077
8.78477 5.01334 1.07661 0.152753 0.013775 -0.000473
3.60876 5.79439 5.68485 -0.187528 -0.221471 -0.488780
0.96555 3.91124 3.61958 -0.084197 -0.246494 -0.126353
3.85653 2.68393 5.60725 0.048811 -0.095227 -0.106081
-----------------------------------------------------------------------------------
total drift: 0.010762 -0.014489 -0.029543
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.1262888117 eV
energy without entropy= -629.0716621436 energy(sigma->0) = -629.10807992
d Force = 0.2349419E+00[ 0.118E+00, 0.351E+00] d Energy = 0.2357450E+00-0.803E-03
d Force = 0.2328804E+01[ 0.214E+01, 0.252E+01] d Ewald = 0.2329581E+01-0.777E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.235745 1 .order -0.234942 -0.351388 -0.118496
(g-gl).g = 0.468E+00 g.g = 0.754E+00 gl.gl = 0.999E+00
g(Force) = 0.754E+00 g(Stress)= 0.000E+00 ortho =-0.434E-02
gamma = 0.46848
trial = 0.46734
opt step = 0.69799 (harmonic = 0.70512) maximal distance =0.08447285
next E = -629.155627 (d E = -0.26508)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.1351322E-01 (-0.9984934E+00)
number of electron 378.9999861 magnetization
augmentation part 18.6752693 magnetization
free energy = -0.629139811716E+03 energy without entropy= -0.629085201353E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 2) ---------------------------------------
eigenvalue-minimisations : 4425
total energy-change (2. order) :-0.1919791E-01 (-0.2433325E-01)
number of electron 378.9999861 magnetization
augmentation part 18.6772488 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9009
0.9009
free energy = -0.629159009628E+03 energy without entropy= -0.629104389413E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 3) ---------------------------------------
eigenvalue-minimisations : 4479
total energy-change (2. order) : 0.2721464E-02 (-0.5755827E-03)
number of electron 378.9999861 magnetization
augmentation part 18.6766414 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4284
1.0342 1.8225
free energy = -0.629156288164E+03 energy without entropy= -0.629101665660E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 4) ---------------------------------------
eigenvalue-minimisations : 4407
total energy-change (2. order) : 0.9861628E-03 (-0.5226091E-03)
number of electron 378.9999861 magnetization
augmentation part 18.6754785 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2513
1.9225 0.9689 0.8625
free energy = -0.629155302001E+03 energy without entropy= -0.629100677448E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 5) ---------------------------------------
eigenvalue-minimisations : 4452
total energy-change (2. order) :-0.6710343E-05 (-0.1045182E-03)
number of electron 378.9999861 magnetization
augmentation part 18.6759632 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2667
2.2269 1.0200 1.0200 0.7999
free energy = -0.629155308711E+03 energy without entropy= -0.629100682649E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 6) ---------------------------------------
eigenvalue-minimisations : 4380
total energy-change (2. order) :-0.5716902E-06 (-0.3582933E-04)
number of electron 378.9999861 magnetization
augmentation part 18.6760225 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2381
2.2702 0.9931 0.9931 0.9671 0.9671
free energy = -0.629155309283E+03 energy without entropy= -0.629100682291E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 7) ---------------------------------------
eigenvalue-minimisations : 3948
total energy-change (2. order) : 0.6180169E-05 (-0.3905214E-05)
number of electron 378.9999861 magnetization
augmentation part 18.6760225 magnetization
free energy = -0.629155303103E+03 energy without entropy= -0.629100675987E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -87.0357 2 -84.9337 3 -87.0077 4 -86.0140 5 -86.5363
6 -86.4666 7 -86.1374 8 -86.5414 9 -86.5491 10 -86.5240
11 -87.0835 12 -86.3718 13 -86.5634 14 -85.8926 15 -86.9086
16 -86.4276 17 -86.1989 18 -86.8317 19 -85.9570 20 -86.7005
21 -85.8680 22 -87.0930 23 -86.5925 24 -86.5987 25 -86.3350
26 -73.1831 27 -73.3191 28 -72.8268 29 -72.6423 30 -72.5618
31 -72.3885 32 -73.0000 33 -72.7185 34 -73.1014 35 -72.9604
36 -72.7672 37 -72.5786 38 -72.7028 39 -73.1648 40 -72.4861
41 -72.8507 42 -72.6345 43 -72.1440 44 -72.6215 45 -72.6874
46 -72.5968 47 -72.6151 48 -73.0171 49 -73.1053 50 -72.2068
51 -72.6072 52 -73.0810 53 -72.6343 54 -72.4739 55 -72.6016
56 -73.0519 57 -50.0584 58 -50.2296 59 -50.2473 60 -49.9860
61 -50.6805 62 -49.8985 63 -50.1323 64 -64.8695 65 -65.0366
66 -64.4808 67 -64.7248 68 -65.4118 69 -64.5773 70 -64.9773
71 -64.5475 72 -29.0035 73 -35.6846 74 -36.0055 75 -35.7419
76 -36.2261 77 -35.5020 78 -34.5834 79 -34.4930 80 -34.1792
81 -34.5152 82 -34.0667 83 -34.4245 84 -34.3492 85 -34.4478
86 -34.4164 87 -34.4994 88 -34.3228 89 -33.5257 90 -34.2089
91 -34.1682 92 -35.0623 93 -35.4082 94 -35.5357
E-fermi : 4.2810 XC(G=0): -9.0546 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.3964 2.00000
2 -18.0857 2.00000
3 -17.9141 2.00000
4 -17.7687 2.00000
5 -17.7622 2.00000
6 -17.6623 2.00000
7 -17.5112 2.00000
8 -17.4353 2.00000
9 -17.2627 2.00000
10 -17.2292 2.00000
11 -17.2193 2.00000
12 -17.1159 2.00000
13 -17.0703 2.00000
14 -16.9364 2.00000
15 -16.9154 2.00000
16 -16.8358 2.00000
17 -16.7802 2.00000
18 -16.7446 2.00000
19 -16.6971 2.00000
20 -16.6489 2.00000
21 -16.5790 2.00000
22 -16.5696 2.00000
23 -16.4731 2.00000
24 -16.4372 2.00000
25 -16.3605 2.00000
26 -16.3071 2.00000
27 -16.2980 2.00000
28 -16.2267 2.00000
29 -16.1842 2.00000
30 -16.1368 2.00000
31 -15.8363 2.00000
32 -14.1154 2.00000
33 -13.5583 2.00000
34 -13.3388 2.00000
35 -13.0151 2.00000
36 -12.9993 2.00000
37 -12.8566 2.00000
38 -12.6055 2.00000
39 -12.5362 2.00000
40 -10.0866 2.00000
41 -10.0246 2.00000
42 -9.6368 2.00000
43 -9.5314 2.00000
44 -9.3128 2.00000
45 -9.1939 2.00000
46 -8.4166 2.00000
47 -7.7312 2.00000
48 -7.2750 2.00000
49 -7.0243 2.00000
50 -6.9772 2.00000
51 -6.8598 2.00000
52 -6.6550 2.00000
53 -6.5940 2.00000
54 -6.4783 2.00000
55 -6.3592 2.00000
56 -6.2140 2.00000
57 -6.1102 2.00000
58 -5.8691 2.00000
59 -5.6762 2.00000
60 -5.5722 2.00000
61 -5.4681 2.00000
62 -5.3124 2.00000
63 -5.2602 2.00000
64 -5.0127 2.00000
65 -4.8987 2.00000
66 -4.8829 2.00000
67 -4.8136 2.00000
68 -4.6393 2.00000
69 -4.6221 2.00000
70 -4.5903 2.00000
71 -4.5728 2.00000
72 -4.3902 2.00000
73 -4.3062 2.00000
74 -4.2635 2.00000
75 -4.1861 2.00000
76 -4.1732 2.00000
77 -4.0387 2.00000
78 -3.9154 2.00000
79 -3.8998 2.00000
80 -3.8736 2.00000
81 -3.8021 2.00000
82 -3.7820 2.00000
83 -3.6735 2.00000
84 -3.6206 2.00000
85 -3.6036 2.00000
86 -3.5352 2.00000
87 -3.4608 2.00000
88 -3.4100 2.00000
89 -3.3168 2.00000
90 -3.2484 2.00000
91 -3.2367 2.00000
92 -3.1307 2.00000
93 -3.0400 2.00000
94 -2.9472 2.00000
95 -2.9071 2.00000
96 -2.8513 2.00000
97 -2.7760 2.00000
98 -2.7502 2.00000
99 -2.7309 2.00000
100 -2.6497 2.00000
101 -2.5909 2.00000
102 -2.5509 2.00000
103 -2.4703 2.00000
104 -2.3510 2.00000
105 -2.3117 2.00000
106 -2.2696 2.00000
107 -2.2425 2.00000
108 -2.1853 2.00000
109 -2.0893 2.00000
110 -2.0354 2.00000
111 -1.9760 2.00000
112 -1.9238 2.00000
113 -1.8308 2.00000
114 -1.7954 2.00000
115 -1.7366 2.00000
116 -1.7173 2.00000
117 -1.6521 2.00000
118 -1.5945 2.00000
119 -1.5599 2.00000
120 -1.5364 2.00000
121 -1.5015 2.00000
122 -1.4660 2.00000
123 -1.4432 2.00000
124 -1.3465 2.00000
125 -1.3086 2.00000
126 -1.2738 2.00000
127 -1.1735 2.00000
128 -1.1534 2.00000
129 -1.0983 2.00000
130 -1.0654 2.00000
131 -1.0211 2.00000
132 -1.0129 2.00000
133 -0.9694 2.00000
134 -0.9098 2.00000
135 -0.8695 2.00000
136 -0.8203 2.00000
137 -0.7790 2.00000
138 -0.7608 2.00000
139 -0.7424 2.00000
140 -0.6521 2.00000
141 -0.6275 2.00000
142 -0.5979 2.00000
143 -0.5807 2.00000
144 -0.5369 2.00000
145 -0.5000 2.00000
146 -0.4332 2.00000
147 -0.4134 2.00000
148 -0.4024 2.00000
149 -0.3817 2.00000
150 -0.3606 2.00000
151 -0.2602 2.00000
152 -0.2075 2.00000
153 -0.1707 2.00000
154 -0.1156 2.00000
155 -0.0988 2.00000
156 -0.0858 2.00000
157 -0.0582 2.00000
158 -0.0132 2.00000
159 0.0785 2.00000
160 0.1375 2.00000
161 0.1810 2.00000
162 0.2187 2.00000
163 0.2530 2.00000
164 0.2777 2.00000
165 0.3778 2.00000
166 0.4231 2.00000
167 0.4421 2.00000
168 0.4817 2.00000
169 0.5415 2.00000
170 0.5816 2.00000
171 0.6387 2.00000
172 0.6699 2.00000
173 0.7330 2.00000
174 0.7830 2.00000
175 0.8261 2.00000
176 0.9684 2.00000
177 1.0071 2.00000
178 1.1390 2.00000
179 1.2445 2.00000
180 1.3553 2.00000
181 1.4474 2.00000
182 1.5770 2.00000
183 1.7221 2.00000
184 1.8604 2.00000
185 1.9954 2.00000
186 2.4021 2.00000
187 2.5440 2.00000
188 3.2548 2.00000
189 3.4298 2.00000
190 4.2902 0.92249
191 5.3049 -0.00000
192 6.0406 -0.00000
193 6.1349 -0.00000
194 6.6262 -0.00000
195 6.8684 -0.00000
196 6.9860 -0.00000
197 7.0903 -0.00000
198 7.1849 -0.00000
199 7.3760 -0.00000
200 7.5333 -0.00000
201 7.7761 -0.00000
202 7.9490 -0.00000
203 8.0533 -0.00000
204 8.0955 -0.00000
205 8.1726 -0.00000
206 8.2737 -0.00000
207 8.3246 -0.00000
208 8.3834 -0.00000
209 8.4497 -0.00000
210 8.6141 -0.00000
211 8.7121 -0.00000
212 8.8134 -0.00000
213 8.8372 -0.00000
214 8.8436 -0.00000
215 8.9231 -0.00000
216 8.9620 -0.00000
217 9.0701 -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 -4133.52669 -4036.48023 -3715.51302 413.55890 -204.59253 372.65574
Hartree 2656.44172 2602.24608 2862.21076 26.67707 -156.79491 145.71331
E(xc) -1642.04155 -1641.53077 -1642.07477 0.40464 -0.12963 0.92665
Local -3785.21475 -3777.60959 -4373.88181 -401.69833 364.85315 -481.73615
n-local -104.23184 -103.13256 -100.49744 16.30109 0.40511 0.25545
augment 90.65997 88.55580 86.77347 -3.49686 -0.95632 -1.21941
Kinetic 6446.03355 6395.98291 6408.67665 -62.20329 -4.97630 -45.00821
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.4980717 5.4092919 3.0714981 -10.4567839 -2.1914224 -8.4126214
in kB 8.3992375 8.2636112 4.6922345 -15.9745117 -3.3477696 -12.8517066
external PRESSURE = 7.1183611 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.163E+02 0.630E+02 0.319E+02 -.162E+02 -.688E+02 -.355E+02 -.682E-01 0.586E+01 0.374E+01 0.733E-03 0.110E-02 -.400E-03
-.620E+02 0.263E+02 0.262E+02 0.676E+02 -.285E+02 -.297E+02 -.557E+01 0.221E+01 0.358E+01 0.127E-02 0.154E-02 -.112E-02
-.132E+02 -.599E+02 0.388E+02 0.133E+02 0.647E+02 -.440E+02 -.702E-02 -.463E+01 0.518E+01 -.205E-02 -.106E-02 0.614E-03
0.331E+02 -.364E+02 0.606E+01 -.373E+02 0.419E+02 -.519E+01 0.421E+01 -.553E+01 -.902E+00 0.747E-03 -.839E-03 -.817E-03
-.876E+01 0.187E+02 0.396E+02 0.958E+01 -.203E+02 -.447E+02 -.853E+00 0.156E+01 0.502E+01 -.101E-02 0.108E-02 0.125E-03
0.599E+01 -.430E+02 -.213E+02 -.572E+01 0.464E+02 0.250E+02 -.280E+00 -.347E+01 -.378E+01 -.111E-03 0.368E-04 -.201E-03
0.187E+02 -.174E+02 0.266E+02 -.208E+02 0.201E+02 -.307E+02 0.248E+01 -.263E+01 0.411E+01 0.191E-02 -.118E-02 0.179E-02
0.307E+02 -.114E+02 0.167E+02 -.349E+02 0.143E+02 -.186E+02 0.423E+01 -.289E+01 0.193E+01 -.105E-02 0.207E-03 -.245E-03
0.153E+01 -.299E+02 0.857E+01 0.809E+00 0.355E+02 -.825E+01 -.246E+01 -.523E+01 -.412E-01 -.431E-03 -.420E-03 -.180E-03
-.150E+02 -.755E+01 -.359E+02 0.169E+02 0.850E+01 0.408E+02 -.197E+01 -.921E+00 -.500E+01 -.108E-02 0.955E-03 -.333E-03
-.358E+02 0.271E+02 -.971E+01 0.402E+02 -.298E+02 0.115E+02 -.437E+01 0.273E+01 -.169E+01 0.761E-03 -.618E-03 0.482E-03
-.286E+02 -.214E+02 -.107E+02 0.328E+02 0.244E+02 0.120E+02 -.431E+01 -.311E+01 -.131E+01 -.138E-02 0.594E-03 0.656E-03
-.361E+02 0.161E+02 0.738E+01 0.412E+02 -.178E+02 -.743E+01 -.505E+01 0.160E+01 -.187E-02 0.487E-03 0.935E-03 0.224E-03
0.360E+02 -.509E+01 -.356E+02 -.401E+02 0.516E+01 0.400E+02 0.423E+01 0.238E+00 -.388E+01 0.249E-02 -.835E-03 0.664E-03
0.106E+02 0.328E+02 -.189E+02 -.124E+02 -.371E+02 0.219E+02 0.177E+01 0.435E+01 -.299E+01 -.713E-03 0.122E-02 -.916E-05
0.457E+02 -.145E+02 0.346E+02 -.495E+02 0.150E+02 -.372E+02 0.366E+01 -.456E+00 0.326E+01 0.109E-02 -.912E-03 0.747E-04
0.371E+01 -.447E+02 0.177E+02 -.610E+01 0.493E+02 -.195E+02 0.249E+01 -.460E+01 0.179E+01 -.158E-02 0.112E-02 -.589E-03
0.210E+02 0.351E+02 0.295E+02 -.238E+02 -.381E+02 -.327E+02 0.287E+01 0.304E+01 0.325E+01 -.118E-02 -.755E-03 0.590E-03
0.170E+02 -.514E+02 -.507E+02 -.177E+02 0.556E+02 0.545E+02 0.499E+00 -.473E+01 -.449E+01 0.432E-03 -.150E-03 -.953E-03
0.273E+02 0.299E+02 0.572E+02 -.298E+02 -.342E+02 -.623E+02 0.231E+01 0.392E+01 0.477E+01 0.159E-02 -.101E-02 -.162E-03
-.445E+02 -.311E+01 -.156E+02 0.513E+02 0.281E+01 0.178E+02 -.676E+01 0.240E+00 -.237E+01 0.114E-02 -.984E-03 -.621E-03
-----------------------------------------------------------------------------------------------
0.376E+02 -.992E+02 -.129E+02 0.227E-12 -.338E-12 0.000E+00 -.376E+02 0.993E+02 0.129E+02 -.880E-01 -.142E-01 -.110E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.11017 6.42357 8.60406 -0.120794 -0.028934 0.087765
7.98686 5.45447 8.33562 -0.088232 -0.000451 -0.042455
3.39046 4.57394 0.10368 0.544322 -0.040071 -0.800584
2.14566 8.21717 2.71065 -0.036299 -0.008077 -0.034028
6.91795 8.40602 0.24780 -0.041046 0.104307 0.182723
6.25742 5.46577 6.82342 -0.077817 0.083108 -0.104529
2.16631 1.17680 5.10173 0.022575 0.073646 -0.096819
5.33925 4.58534 2.68707 -0.117073 -0.289836 0.378963
5.46941 1.09666 9.43770 0.081437 -0.186356 -0.256990
0.15518 4.93019 5.49350 -0.014832 -0.037509 -0.367647
4.41240 0.06081 6.92133 -0.183663 -0.155405 0.131023
2.25918 2.44125 9.79821 -0.544065 0.054631 -0.046440
10.08182 1.11623 8.92802 -0.307096 0.053605 0.092670
8.58871 8.90972 4.22938 -0.070824 -0.123723 -0.113868
6.04241 1.74893 2.07938 0.071271 0.149563 0.325488
9.96331 7.10441 0.73483 -0.007554 -0.055194 -0.055110
8.76991 3.44220 7.39895 0.429072 0.011284 -0.047605
6.17963 2.52024 7.01904 -0.031675 0.189188 -0.129818
1.42558 2.03568 2.36083 0.031720 0.035147 0.078401
5.89178 8.21316 5.44797 0.079936 -0.151116 0.113406
0.23309 9.47149 6.52049 0.112812 0.105077 -0.120118
5.05398 9.02923 2.59345 -0.177780 -0.402041 -0.086895
0.28423 6.92941 7.82839 -0.061276 -0.304953 -0.021028
8.31130 5.97608 3.24162 -0.284899 -0.635324 0.017133
9.26717 1.26701 1.82255 0.148092 0.006554 -0.017294
6.07417 7.47038 9.33995 -0.176221 -0.118919 0.127723
3.77636 5.94161 9.40825 -0.019743 0.290060 -0.406952
4.61835 4.61719 1.17690 0.443243 0.011587 0.401931
2.05242 0.94364 3.45614 -0.191526 -0.144994 0.318200
2.41271 1.66594 1.07689 -0.150582 -0.108932 -0.123642
3.62361 3.19536 9.27328 0.407403 0.143674 -0.013415
5.59809 3.97578 6.56223 -0.053832 -0.070961 -0.063479
6.04295 8.17842 1.61730 -0.006010 0.158281 0.179821
6.20153 6.61269 5.63217 -0.011637 -0.045374 0.041246
4.24268 0.42479 8.52979 -0.060203 -0.033495 -0.190938
5.11637 1.67454 0.73985 -0.023965 0.015653 0.158668
8.11780 7.57507 3.41069 -0.009783 0.364982 0.116787
6.11468 2.37862 8.63146 0.088212 -0.014159 0.048607
5.34529 1.30249 6.34695 -0.026610 -0.007609 -0.047788
0.49668 6.63732 9.44298 -0.029777 0.096450 0.002839
1.52891 1.40153 8.76802 0.170094 0.160079 0.085424
5.50896 2.97826 3.00522 0.032163 -0.256049 0.047667
8.80710 6.84884 7.67105 0.012644 0.006218 0.004767
1.03274 7.93791 1.49520 0.028575 0.012089 -0.056404
7.73337 2.41786 6.57243 -0.163659 -0.063208 0.071763
9.34601 2.55822 8.66499 -0.004026 -0.025330 0.174874
6.84980 5.21247 2.96119 0.091765 0.342462 -0.356790
4.98459 8.37020 4.09487 -0.148354 -0.099340 -0.058779
5.05534 8.68942 6.80749 -0.175906 0.173110 0.098976
9.80870 8.53876 5.26851 0.145408 0.048782 0.185064
3.53555 8.86792 1.97839 0.061211 0.118010 0.048582
5.74747 0.33335 2.82831 -0.051231 0.027118 0.119778
0.82862 5.80447 6.72500 -0.064381 -0.011624 0.111208
9.92824 3.50893 6.23128 -0.000923 0.220892 0.120264
8.99136 5.46203 4.66507 -0.028648 -0.094677 0.026977
9.74236 0.68833 0.33122 -0.044909 -0.105260 0.109877
6.81352 10.03416 9.57343 -0.092363 0.085794 -0.070574
9.31671 0.11991 3.23967 -0.088886 -0.067297 -0.044455
1.55671 4.10679 0.09922 0.255743 -0.297025 -0.325680
9.29430 10.01026 7.87665 -0.014834 -0.070539 -0.173308
4.04598 5.49609 3.66720 0.200837 0.019722 -0.725665
7.21754 9.43025 5.31036 0.042297 0.020611 -0.031567
9.38051 5.65573 1.75390 -0.049804 -0.101484 -0.018050
8.61894 8.17106 0.46698 0.103551 -0.019291 -0.109956
3.16407 10.11610 5.78300 -0.026127 0.007346 -0.170517
1.34040 4.54344 4.34135 0.302279 0.253754 0.346935
1.20835 8.32538 7.38370 0.015539 0.292582 -0.066110
7.72416 2.03565 1.67926 -0.206968 -0.033205 -0.122007
0.69785 0.85626 5.89305 0.213163 0.079020 -0.158685
2.89808 2.73722 5.26671 -0.035094 -0.245699 0.469647
3.69973 5.03574 4.98491 0.194625 1.137426 0.673403
2.60714 4.06817 4.90815 -0.161201 0.124150 -0.155525
9.04687 9.11190 0.36889 -0.195180 -0.126836 -0.052708
3.17262 9.24547 5.23782 0.025284 0.108416 0.105051
2.01235 7.98731 6.84771 0.023272 0.027059 0.032247
7.71905 2.71963 0.91178 0.114616 0.133930 -0.018096
0.06526 1.65018 6.03350 0.012537 -0.078098 -0.040200
6.98087 9.71804 8.53406 -0.032869 -0.026980 -0.023727
9.36413 0.88451 4.05007 -0.009342 -0.083322 -0.054542
1.08932 4.62594 9.41038 0.356760 -0.004102 -0.001025
8.43872 0.41521 7.49427 -0.042715 -0.054261 0.012862
4.51216 6.47765 3.67354 -0.118222 0.344147 0.277793
7.60980 9.61627 6.31190 0.000894 0.032685 -0.078979
0.09963 5.09132 2.08549 0.002631 0.000282 0.082076
7.67680 0.49523 9.83501 -0.083821 -0.105425 0.020889
0.20783 9.93992 3.21922 -0.010776 -0.046813 -0.052742
0.78784 4.06663 0.85183 0.077805 0.304916 0.623508
8.95321 9.16096 8.47255 -0.050551 0.003318 -0.032735
3.20593 5.59737 2.91864 -0.091785 -0.016065 0.624593
6.71369 0.17636 4.95286 0.100965 -0.043208 0.033254
8.78715 5.01299 1.07629 0.155343 0.008831 -0.007697
3.60472 5.80479 5.68390 -0.157617 -0.587787 -0.737655
0.96915 3.90927 3.62219 -0.153137 -0.353769 -0.259426
3.86009 2.68043 5.60904 0.028053 -0.059420 -0.119832
-----------------------------------------------------------------------------------
total drift: -0.004508 -0.002222 -0.010680
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.1553031029 eV
energy without entropy= -629.1006759874 energy(sigma->0) = -629.13709406
d Force = 0.2895604E-01[-0.572E-03, 0.585E-01] d Energy = 0.2901429E-01-0.582E-04
d Force = 0.1006960E+01[ 0.959E+00, 0.105E+01] d Ewald = 0.1007046E+01-0.851E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.1305473E+00 (-0.4118621E+01)
number of electron 378.9999910 magnetization
augmentation part 18.6780606 magnetization
free energy = -0.629285856546E+03 energy without entropy= -0.629231203419E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 2) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) :-0.6962361E-01 (-0.8855742E-01)
number of electron 378.9999910 magnetization
augmentation part 18.6852925 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8444
0.8444
free energy = -0.629355480152E+03 energy without entropy= -0.629300839523E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 3) ---------------------------------------
eigenvalue-minimisations : 4479
total energy-change (2. order) : 0.7617094E-02 (-0.2286922E-02)
number of electron 378.9999910 magnetization
augmentation part 18.6805929 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3618
1.0689 1.6546
free energy = -0.629347863058E+03 energy without entropy= -0.629293238664E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 4) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.3255224E-02 (-0.1590712E-02)
number of electron 378.9999910 magnetization
augmentation part 18.6759303 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2839
2.0354 0.9082 0.9082
free energy = -0.629344607834E+03 energy without entropy= -0.629289989667E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 5) ---------------------------------------
eigenvalue-minimisations : 4515
total energy-change (2. order) :-0.1232783E-03 (-0.3662751E-03)
number of electron 378.9999910 magnetization
augmentation part 18.6772065 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2713
2.2504 0.9970 0.9970 0.8407
free energy = -0.629344731112E+03 energy without entropy= -0.629290110917E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 6) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.2173347E-04 (-0.1319698E-03)
number of electron 378.9999910 magnetization
augmentation part 18.6776896 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2553
2.2947 1.0506 1.0506 0.9403 0.9403
free energy = -0.629344709379E+03 energy without entropy= -0.629290088681E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 7) ---------------------------------------
eigenvalue-minimisations : 4434
total energy-change (2. order) : 0.1974755E-04 (-0.1293816E-04)
number of electron 378.9999910 magnetization
augmentation part 18.6780417 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3218
2.5126 1.3516 1.3516 0.8095 0.9528 0.9528
free energy = -0.629344689631E+03 energy without entropy= -0.629290067254E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 8) ---------------------------------------
eigenvalue-minimisations : 4479
total energy-change (2. order) : 0.5858510E-05 (-0.5046807E-05)
number of electron 378.9999910 magnetization
augmentation part 18.6780417 magnetization
free energy = -0.629344683773E+03 energy without entropy= -0.629290060253E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -87.0193 2 -84.9141 3 -86.9782 4 -86.0353 5 -86.5452
6 -86.4414 7 -86.1358 8 -86.6076 9 -86.5444 10 -86.5608
11 -87.0574 12 -86.3751 13 -86.5645 14 -85.8534 15 -86.9104
16 -86.4244 17 -86.2017 18 -86.7986 19 -85.9885 20 -86.7020
21 -85.8445 22 -87.0650 23 -86.5927 24 -86.6189 25 -86.3473
26 -73.1774 27 -73.3222 28 -72.9765 29 -72.6850 30 -72.5827
31 -72.4061 32 -72.9974 33 -72.7094 34 -73.1115 35 -72.9673
36 -72.7327 37 -72.5313 38 -72.6660 39 -73.1104 40 -72.4652
41 -72.8468 42 -72.7116 43 -72.1180 44 -72.6211 45 -72.6608
46 -72.6071 47 -72.6639 48 -72.9974 49 -73.0847 50 -72.1658
51 -72.6141 52 -73.0434 53 -72.5935 54 -72.4720 55 -72.5978
56 -73.0669 57 -50.0547 58 -50.2166 59 -50.1841 60 -49.9801
61 -50.6670 62 -49.8724 63 -50.1460 64 -64.8704 65 -65.0167
66 -64.5953 67 -64.6906 68 -65.4285 69 -64.5676 70 -65.0300
71 -64.4924 72 -29.0728 73 -35.7085 74 -36.0046 75 -35.7084
76 -36.2363 77 -35.5011 78 -34.5742 79 -34.4703 80 -34.1833
81 -34.5008 82 -34.0248 83 -34.3857 84 -34.3791 85 -34.4596
86 -34.3909 87 -34.3853 88 -34.2991 89 -33.6459 90 -34.1754
91 -34.2124 92 -35.3544 93 -35.3575 94 -35.6016
E-fermi : 4.2293 XC(G=0): -9.0540 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.3691 2.00000
2 -18.0696 2.00000
3 -17.9272 2.00000
4 -17.7780 2.00000
5 -17.7478 2.00000
6 -17.6513 2.00000
7 -17.5192 2.00000
8 -17.4246 2.00000
9 -17.2660 2.00000
10 -17.2295 2.00000
11 -17.1973 2.00000
12 -17.0980 2.00000
13 -17.0731 2.00000
14 -16.9645 2.00000
15 -16.9183 2.00000
16 -16.8198 2.00000
17 -16.7764 2.00000
18 -16.7444 2.00000
19 -16.7050 2.00000
20 -16.6412 2.00000
21 -16.5652 2.00000
22 -16.5525 2.00000
23 -16.4922 2.00000
24 -16.4503 2.00000
25 -16.4095 2.00000
26 -16.3206 2.00000
27 -16.3036 2.00000
28 -16.2142 2.00000
29 -16.1802 2.00000
30 -16.1156 2.00000
31 -15.8058 2.00000
32 -14.1106 2.00000
33 -13.5541 2.00000
34 -13.3534 2.00000
35 -13.0194 2.00000
36 -13.0072 2.00000
37 -12.8396 2.00000
38 -12.6698 2.00000
39 -12.5369 2.00000
40 -10.0789 2.00000
41 -9.9990 2.00000
42 -9.6346 2.00000
43 -9.5165 2.00000
44 -9.2968 2.00000
45 -9.1892 2.00000
46 -8.4855 2.00000
47 -7.7216 2.00000
48 -7.2638 2.00000
49 -7.0011 2.00000
50 -6.9692 2.00000
51 -6.8823 2.00000
52 -6.6423 2.00000
53 -6.5881 2.00000
54 -6.4812 2.00000
55 -6.3584 2.00000
56 -6.2198 2.00000
57 -6.1162 2.00000
58 -5.8571 2.00000
59 -5.6860 2.00000
60 -5.5698 2.00000
61 -5.4498 2.00000
62 -5.3212 2.00000
63 -5.2595 2.00000
64 -5.0260 2.00000
65 -4.8984 2.00000
66 -4.8639 2.00000
67 -4.8005 2.00000
68 -4.6432 2.00000
69 -4.6257 2.00000
70 -4.6118 2.00000
71 -4.5708 2.00000
72 -4.3972 2.00000
73 -4.3058 2.00000
74 -4.2745 2.00000
75 -4.1883 2.00000
76 -4.1689 2.00000
77 -4.0320 2.00000
78 -3.9272 2.00000
79 -3.8961 2.00000
80 -3.8579 2.00000
81 -3.8075 2.00000
82 -3.7792 2.00000
83 -3.6765 2.00000
84 -3.6083 2.00000
85 -3.5794 2.00000
86 -3.5333 2.00000
87 -3.4586 2.00000
88 -3.4025 2.00000
89 -3.3135 2.00000
90 -3.2660 2.00000
91 -3.2261 2.00000
92 -3.1197 2.00000
93 -3.0246 2.00000
94 -2.9581 2.00000
95 -2.8891 2.00000
96 -2.8445 2.00000
97 -2.7722 2.00000
98 -2.7553 2.00000
99 -2.7363 2.00000
100 -2.6411 2.00000
101 -2.6016 2.00000
102 -2.5319 2.00000
103 -2.4716 2.00000
104 -2.3504 2.00000
105 -2.3245 2.00000
106 -2.2830 2.00000
107 -2.2499 2.00000
108 -2.1992 2.00000
109 -2.0932 2.00000
110 -2.0441 2.00000
111 -1.9813 2.00000
112 -1.9329 2.00000
113 -1.8314 2.00000
114 -1.7863 2.00000
115 -1.7272 2.00000
116 -1.7159 2.00000
117 -1.6521 2.00000
118 -1.6003 2.00000
119 -1.5622 2.00000
120 -1.5320 2.00000
121 -1.5041 2.00000
122 -1.4662 2.00000
123 -1.4301 2.00000
124 -1.3427 2.00000
125 -1.2968 2.00000
126 -1.2857 2.00000
127 -1.1779 2.00000
128 -1.1542 2.00000
129 -1.1064 2.00000
130 -1.0679 2.00000
131 -1.0285 2.00000
132 -1.0041 2.00000
133 -0.9736 2.00000
134 -0.9156 2.00000
135 -0.8718 2.00000
136 -0.8150 2.00000
137 -0.7951 2.00000
138 -0.7615 2.00000
139 -0.7486 2.00000
140 -0.6570 2.00000
141 -0.6232 2.00000
142 -0.5973 2.00000
143 -0.5701 2.00000
144 -0.5157 2.00000
145 -0.5035 2.00000
146 -0.4412 2.00000
147 -0.4128 2.00000
148 -0.4004 2.00000
149 -0.3859 2.00000
150 -0.3586 2.00000
151 -0.2566 2.00000
152 -0.2085 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 -4122.72738 -4047.96912 -3719.65548 408.66387 -194.90696 373.33941
Hartree 2665.90758 2593.07347 2857.38308 27.35703 -156.60348 144.38815
E(xc) -1642.08482 -1641.55086 -1642.13416 0.41304 -0.12760 0.93414
Local -3805.64078 -3756.79982 -4364.84691 -398.98546 356.39430 -480.92071
n-local -104.43942 -103.48681 -100.44796 15.97933 0.81361 0.12601
augment 90.72197 88.57901 86.79730 -3.47416 -0.99843 -1.26319
Kinetic 6447.13489 6395.21542 6408.54244 -61.78579 -5.72574 -45.01045
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 6.2497007 4.4389436 3.0159725 -11.8321468 -1.1543050 -8.4066366
in kB 9.5474783 6.7812396 4.6074097 -18.0756119 -1.7633968 -12.8425639
external PRESSURE = 6.9787092 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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0.520E+02 0.533E+02 0.389E+01 -.555E+02 -.489E+02 0.585E+00 0.368E+01 -.440E+01 -.456E+01 -.679E-03 0.365E-02 -.521E-02
0.153E+02 -.610E+02 0.116E+03 -.960E+01 0.760E+02 -.123E+03 -.566E+01 -.151E+02 0.635E+01 0.393E-02 0.346E-03 -.338E-02
-.121E+03 -.222E+01 -.650E+02 0.123E+03 0.129E+02 0.815E+02 -.195E+01 -.106E+02 -.164E+02 0.593E-04 -.525E-03 -.274E-02
-.798E+02 -.825E+02 -.503E+02 0.805E+02 0.788E+02 0.601E+02 -.829E+00 0.369E+01 -.984E+01 -.228E-02 0.551E-02 0.428E-02
0.153E+02 -.191E+02 0.222E+02 -.121E+02 0.153E+02 -.221E+02 -.327E+01 0.400E+01 -.128E+00 0.260E-02 0.491E-02 -.561E-02
0.936E+01 -.201E+01 -.222E+02 -.163E+02 0.293E+01 0.221E+02 0.680E+01 -.995E+00 0.267E+00 0.225E-02 0.413E-02 -.301E-02
0.112E+02 -.429E+02 -.732E+02 0.863E+00 0.287E+02 0.810E+02 -.119E+02 0.141E+02 -.824E+01 -.223E-03 0.418E-03 -.338E-02
0.139E+02 -.178E+02 -.204E+01 -.133E+02 0.185E+02 0.208E+01 -.220E+00 -.403E+00 0.483E-02 0.852E-03 -.220E-03 -.311E-02
-.270E+02 -.358E+02 -.146E+00 0.297E+02 0.419E+02 -.478E+00 -.279E+01 -.609E+01 0.570E+00 0.475E-04 0.344E-03 0.869E-03
0.158E+02 0.632E+02 0.318E+02 -.156E+02 -.690E+02 -.354E+02 -.139E+00 0.592E+01 0.372E+01 -.129E-03 0.797E-04 -.118E-02
-.617E+02 0.267E+02 0.260E+02 0.673E+02 -.289E+02 -.295E+02 -.557E+01 0.225E+01 0.356E+01 0.274E-03 -.595E-03 -.996E-03
-.136E+02 -.605E+02 0.382E+02 0.138E+02 0.653E+02 -.433E+02 -.796E-01 -.468E+01 0.512E+01 -.518E-03 0.558E-03 0.161E-02
0.339E+02 -.365E+02 0.550E+01 -.382E+02 0.419E+02 -.458E+01 0.428E+01 -.547E+01 -.980E+00 0.386E-03 0.110E-02 -.981E-03
-.886E+01 0.190E+02 0.395E+02 0.968E+01 -.206E+02 -.446E+02 -.853E+00 0.156E+01 0.501E+01 -.166E-03 0.329E-03 0.494E-03
0.610E+01 -.432E+02 -.213E+02 -.582E+01 0.465E+02 0.250E+02 -.292E+00 -.347E+01 -.376E+01 0.173E-03 0.105E-02 -.102E-02
0.192E+02 -.180E+02 0.268E+02 -.215E+02 0.208E+02 -.310E+02 0.250E+01 -.270E+01 0.417E+01 0.956E-03 -.638E-03 0.812E-03
0.304E+02 -.114E+02 0.166E+02 -.347E+02 0.142E+02 -.185E+02 0.424E+01 -.290E+01 0.191E+01 0.143E-03 0.527E-03 -.696E-05
0.214E+01 -.291E+02 0.833E+01 0.620E-01 0.344E+02 -.804E+01 -.236E+01 -.520E+01 -.145E+00 -.312E-03 -.141E-02 -.633E-03
-.149E+02 -.764E+01 -.355E+02 0.169E+02 0.860E+01 0.404E+02 -.197E+01 -.952E+00 -.498E+01 -.717E-04 0.236E-03 -.682E-03
-.357E+02 0.269E+02 -.979E+01 0.401E+02 -.296E+02 0.116E+02 -.437E+01 0.270E+01 -.169E+01 0.462E-03 -.651E-03 0.835E-03
-.287E+02 -.212E+02 -.108E+02 0.330E+02 0.243E+02 0.122E+02 -.432E+01 -.311E+01 -.133E+01 -.248E-04 0.838E-03 0.118E-02
-.358E+02 0.162E+02 0.745E+01 0.407E+02 -.178E+02 -.751E+01 -.503E+01 0.157E+01 0.188E-02 0.337E-03 0.558E-03 -.365E-03
0.345E+02 -.625E+01 -.362E+02 -.382E+02 0.646E+01 0.404E+02 0.397E+01 0.318E-01 -.393E+01 0.881E-03 0.123E-03 0.153E-02
0.106E+02 0.327E+02 -.189E+02 -.123E+02 -.370E+02 0.217E+02 0.176E+01 0.430E+01 -.300E+01 -.558E-04 0.164E-03 0.425E-03
0.469E+02 -.140E+02 0.348E+02 -.511E+02 0.145E+02 -.377E+02 0.394E+01 -.381E+00 0.329E+01 0.197E-03 -.116E-02 0.238E-03
0.359E+01 -.447E+02 0.177E+02 -.599E+01 0.492E+02 -.195E+02 0.248E+01 -.461E+01 0.178E+01 -.207E-03 0.820E-03 -.104E-02
0.209E+02 0.353E+02 0.297E+02 -.237E+02 -.385E+02 -.331E+02 0.288E+01 0.308E+01 0.331E+01 -.299E-03 -.596E-03 0.142E-02
0.179E+02 -.536E+02 -.521E+02 -.188E+02 0.593E+02 0.571E+02 0.675E+00 -.529E+01 -.496E+01 -.990E-04 -.127E-02 -.163E-02
0.272E+02 0.295E+02 0.559E+02 -.294E+02 -.333E+02 -.603E+02 0.221E+01 0.375E+01 0.448E+01 0.266E-03 -.311E-05 -.648E-03
-.449E+02 -.284E+01 -.144E+02 0.518E+02 0.249E+01 0.166E+02 -.685E+01 0.335E+00 -.228E+01 -.374E-03 0.959E-03 -.136E-02
-----------------------------------------------------------------------------------------------
0.329E+02 -.997E+02 -.985E+01 -.355E-13 0.476E-12 0.782E-13 -.329E+02 0.996E+02 0.985E+01 -.313E-01 0.275E-01 0.638E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.11216 6.41438 8.60577 -0.092057 0.081846 0.072469
7.98177 5.45691 8.33460 -0.069769 -0.052891 -0.077951
3.41870 4.56367 0.08670 -0.062452 0.148215 -1.106432
2.14499 8.21535 2.70967 -0.031453 0.007559 -0.101645
6.91458 8.40655 0.24982 -0.089388 0.052280 0.193977
6.24893 5.47009 6.82616 -0.035069 -0.049709 -0.095755
2.16989 1.18985 5.09400 0.023954 -0.200775 0.085711
5.33104 4.57451 2.68580 0.069408 -0.100445 0.495802
5.46821 1.09231 9.43282 0.049980 -0.001933 -0.077714
0.16457 4.92657 5.48012 -0.441061 0.165396 0.093536
4.40220 0.05951 6.92297 -0.072387 -0.054588 -0.014524
2.25223 2.44142 9.79087 -0.354826 0.049179 0.001938
10.07266 1.11245 8.93021 -0.181906 0.030657 0.072653
8.58932 8.90351 4.22884 -0.032822 -0.068018 -0.007002
6.04311 1.74805 2.08040 -0.062970 0.037165 0.216106
9.96239 7.10340 0.73459 -0.002901 -0.070902 -0.067758
8.77402 3.43870 7.40526 0.266215 0.061866 -0.051742
6.17964 2.52281 7.01839 -0.105064 -0.032653 -0.029913
1.42676 2.03514 2.35871 -0.082716 0.025408 0.112442
5.89359 8.21153 5.45266 -0.006548 -0.015029 0.069304
0.24030 9.47940 6.51393 0.039841 -0.019592 -0.052286
5.04901 9.02938 2.59726 -0.040284 -0.235880 0.038481
0.28458 6.92755 7.82760 -0.042214 -0.197212 -0.068203
8.30250 5.96312 3.23461 -0.191676 -0.192863 0.121901
9.26549 1.26639 1.82047 0.083299 -0.038923 0.088567
6.05703 7.46739 9.35349 -0.102785 -0.050127 0.150631
3.75908 5.95424 9.38750 0.051179 -0.082383 -0.170217
4.59438 4.61993 1.18878 0.800473 -0.019548 0.427232
2.03744 0.93622 3.45856 -0.089638 -0.025922 0.135710
2.39964 1.66430 1.07078 -0.067765 -0.153174 -0.132620
3.63023 3.18322 9.26397 0.457298 0.059842 -0.072437
5.59907 3.97405 6.56204 -0.083609 0.023852 -0.080482
6.04547 8.18957 1.62639 0.084026 0.080953 0.062967
6.19867 6.61144 5.63465 -0.001953 0.018195 -0.025181
4.24020 0.42369 8.52786 -0.106203 -0.014973 -0.097161
5.11304 1.67193 0.74014 0.036467 0.003627 0.098902
8.11649 7.57325 3.41436 -0.021208 -0.025307 -0.004152
6.12724 2.37341 8.63288 -0.009696 -0.021400 0.043807
5.34494 1.29939 6.34935 -0.061551 0.036041 -0.010604
0.49816 6.63733 9.44516 -0.047805 0.076912 -0.099581
1.52254 1.40053 8.76541 0.095961 0.122715 0.067524
5.50523 2.97156 3.01363 0.015181 -0.139020 -0.008659
8.80491 6.84824 7.66813 0.083045 0.001196 0.039399
1.03333 7.93752 1.49067 0.062573 0.034925 0.008293
7.73108 2.41073 6.57990 0.100488 0.037731 0.035417
9.34728 2.56007 8.67713 -0.043383 -0.008701 0.115623
6.84110 5.21930 2.93749 0.007397 0.197705 -0.328746
4.97973 8.36733 4.09894 -0.091224 -0.059976 -0.012227
5.05249 8.69388 6.81132 -0.129717 0.059443 0.019933
9.81037 8.53571 5.27141 0.127402 0.097935 0.120151
3.53678 8.87461 1.97941 -0.122732 0.059464 0.042205
5.73935 0.33855 2.83343 -0.061633 -0.070405 0.147288
0.82947 5.79781 6.72685 -0.084136 0.054631 0.027027
9.93044 3.51595 6.23994 0.045006 0.169313 -0.013822
8.98414 5.45960 4.66308 0.151204 -0.225778 0.038251
9.73515 0.68091 0.33258 -0.016138 -0.103844 0.062739
6.81010 10.03377 9.57286 -0.052075 -0.053993 -0.095700
9.31421 0.11349 3.23786 -0.018626 0.023920 -0.101557
1.58560 4.10712 0.09395 -0.002660 -0.165135 0.113085
9.29190 10.00706 7.87212 0.009497 -0.009300 -0.138513
4.05591 5.50582 3.65647 0.134195 0.042287 0.076293
7.22024 9.42983 5.31120 0.020866 0.007193 -0.001219
9.38138 5.65243 1.75438 0.032602 -0.023024 0.017292
8.61715 8.16591 0.46112 -0.008112 -0.062792 -0.086075
3.15549 10.11830 5.78025 0.086915 0.078988 -0.091910
1.35060 4.54727 4.34284 0.080144 -0.126859 -0.259715
1.20960 8.33407 7.38316 -0.036039 0.083153 0.007589
7.71808 2.03376 1.67442 -0.040233 -0.009261 -0.092590
0.70564 0.85985 5.88243 -0.002417 0.123453 -0.025401
2.90236 2.74154 5.28283 -0.128119 -0.069476 0.235230
3.70084 5.05922 4.99387 0.174824 -0.116259 -0.454776
2.60944 4.07240 4.91009 0.322216 0.288514 0.039670
9.03897 9.10696 0.36433 -0.133939 -0.056111 -0.053528
3.17432 9.24608 5.24125 -0.003379 0.077783 0.038872
2.01316 7.99075 6.85056 0.047372 0.027799 0.023437
7.72311 2.72707 0.91505 0.075485 0.111816 -0.016762
0.06433 1.64420 6.03363 0.027397 -0.048053 -0.064260
6.97824 9.71695 8.53284 -0.031401 -0.023818 0.000478
9.36436 0.88102 4.04632 -0.014709 -0.108430 -0.053852
1.12180 4.62816 9.41152 0.228177 0.087843 -0.095642
8.43532 0.41364 7.49394 -0.042527 -0.057640 0.004927
4.51067 6.49825 3.67691 -0.163055 0.119610 0.139951
7.61416 9.62173 6.31195 -0.012943 0.004335 -0.109363
0.10340 5.09239 2.08671 -0.015611 0.000702 0.088429
7.67388 0.49137 9.83652 -0.072778 -0.075315 0.019091
0.20802 9.93636 3.21579 -0.068168 -0.036174 -0.054463
0.83710 4.10300 0.88070 0.257958 0.248149 0.303852
8.94961 9.16004 8.47454 -0.006459 0.027074 -0.115484
3.20633 5.58617 2.93814 -0.254919 0.072596 0.336229
6.71744 0.17691 4.95434 0.088179 -0.056980 0.021435
8.79503 5.01262 1.07558 0.093182 -0.088285 -0.103081
3.59396 5.80786 5.66403 -0.248012 0.394128 0.071602
0.97144 3.89716 3.62020 0.055990 -0.075369 0.043553
3.86682 2.67302 5.60909 0.109524 -0.019147 -0.066298
-----------------------------------------------------------------------------------
total drift: -0.024269 0.024907 0.006709
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.3446837729 eV
energy without entropy= -629.2900602528 energy(sigma->0) = -629.32647593
d Force = 0.1889539E+00[ 0.897E-01, 0.288E+00] d Energy = 0.1893807E+00-0.427E-03
d Force = 0.4832675E+01[ 0.502E+01, 0.465E+01] d Ewald = 0.4831918E+01 0.757E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.189381 1 .order -0.188954 -0.288228 -0.089680
(g-gl).g = 0.574E+00 g.g = 0.563E+00 gl.gl = 0.754E+00
g(Force) = 0.563E+00 g(Stress)= 0.000E+00 ortho =-0.248E-02
gamma = 0.76164
trial = 0.51347
opt step = 0.74539 (harmonic = 0.74539) maximal distance =0.07150520
next E = -629.364510 (d E = -0.20921)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 1) ---------------------------------------
eigenvalue-minimisations : 3798
total energy-change (2. order) :-0.7707245E-02 (-0.8421754E+00)
number of electron 378.9999929 magnetization
augmentation part 18.6781449 magnetization
free energy = -0.629352396876E+03 energy without entropy= -0.629297757022E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 2) ---------------------------------------
eigenvalue-minimisations : 4425
total energy-change (2. order) :-0.1409437E-01 (-0.1799928E-01)
number of electron 378.9999929 magnetization
augmentation part 18.6798140 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8473
0.8473
free energy = -0.629366491245E+03 energy without entropy= -0.629311859789E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 3) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.1557364E-02 (-0.4623035E-03)
number of electron 378.9999929 magnetization
augmentation part 18.6788141 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3671
1.0676 1.6666
free energy = -0.629364933881E+03 energy without entropy= -0.629310310013E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 4) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.6732218E-03 (-0.3210298E-03)
number of electron 378.9999929 magnetization
augmentation part 18.6773756 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2904
2.0391 0.9160 0.9160
free energy = -0.629364260659E+03 energy without entropy= -0.629309639268E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 5) ---------------------------------------
eigenvalue-minimisations : 4542
total energy-change (2. order) :-0.2939219E-04 (-0.7619164E-04)
number of electron 378.9999929 magnetization
augmentation part 18.6778213 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2777
2.2580 1.0069 1.0069 0.8390
free energy = -0.629364290051E+03 energy without entropy= -0.629309667869E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 6) ---------------------------------------
eigenvalue-minimisations : 4398
total energy-change (2. order) : 0.4604175E-05 (-0.2641706E-04)
number of electron 378.9999929 magnetization
augmentation part 18.6780097 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2598
2.2869 1.0769 1.0769 0.9291 0.9291
free energy = -0.629364285447E+03 energy without entropy= -0.629309663140E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 7) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.4794721E-05 (-0.2421078E-05)
number of electron 378.9999929 magnetization
augmentation part 18.6780097 magnetization
free energy = -0.629364280652E+03 energy without entropy= -0.629309657579E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -87.0111 2 -84.9064 3 -86.9668 4 -86.0450 5 -86.5490
6 -86.4301 7 -86.1354 8 -86.6379 9 -86.5415 10 -86.5791
11 -87.0447 12 -86.3771 13 -86.5652 14 -85.8355 15 -86.9111
16 -86.4234 17 -86.2037 18 -86.7834 19 -86.0028 20 -86.7024
21 -85.8340 22 -87.0521 23 -86.5933 24 -86.6290 25 -86.3529
26 -73.1729 27 -73.3241 28 -73.0414 29 -72.7033 30 -72.5912
31 -72.4153 32 -72.9963 33 -72.7035 34 -73.1157 35 -72.9701
36 -72.7165 37 -72.5094 38 -72.6492 39 -73.0843 40 -72.4561
41 -72.8446 42 -72.7476 43 -72.1073 44 -72.6210 45 -72.6478
46 -72.6133 47 -72.6857 48 -72.9898 49 -73.0742 50 -72.1475
51 -72.6170 52 -73.0257 53 -72.5747 54 -72.4698 55 -72.5962
56 -73.0735 57 -50.0525 58 -50.2108 59 -50.1558 60 -49.9777
61 -50.6626 62 -49.8606 63 -50.1529 64 -64.8709 65 -65.0070
66 -64.6480 67 -64.6753 68 -65.4362 69 -64.5627 70 -65.0547
71 -64.4704 72 -29.1052 73 -35.7195 74 -36.0029 75 -35.6924
76 -36.2403 77 -35.4998 78 -34.5691 79 -34.4600 80 -34.1866
81 -34.4936 82 -34.0075 83 -34.3673 84 -34.3931 85 -34.4642
86 -34.3791 87 -34.3307 88 -34.2880 89 -33.7011 90 -34.1596
91 -34.2336 92 -35.5089 93 -35.3383 94 -35.6303
E-fermi : 4.2054 XC(G=0): -9.0539 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.3569 2.00000
2 -18.0636 2.00000
3 -17.9344 2.00000
4 -17.7831 2.00000
5 -17.7414 2.00000
6 -17.6459 2.00000
7 -17.5253 2.00000
8 -17.4184 2.00000
9 -17.2714 2.00000
10 -17.2286 2.00000
11 -17.1890 2.00000
12 -17.0903 2.00000
13 -17.0721 2.00000
14 -16.9761 2.00000
15 -16.9180 2.00000
16 -16.8148 2.00000
17 -16.7754 2.00000
18 -16.7428 2.00000
19 -16.7076 2.00000
20 -16.6408 2.00000
21 -16.5595 2.00000
22 -16.5509 2.00000
23 -16.5014 2.00000
24 -16.4461 2.00000
25 -16.4217 2.00000
26 -16.3255 2.00000
27 -16.3043 2.00000
28 -16.2199 2.00000
29 -16.1610 2.00000
30 -16.1048 2.00000
31 -15.7925 2.00000
32 -14.1139 2.00000
33 -13.5526 2.00000
34 -13.3598 2.00000
35 -13.0243 2.00000
36 -13.0133 2.00000
37 -12.8291 2.00000
38 -12.6992 2.00000
39 -12.5337 2.00000
40 -10.0752 2.00000
41 -9.9871 2.00000
42 -9.6346 2.00000
43 -9.5094 2.00000
44 -9.2895 2.00000
45 -9.1852 2.00000
46 -8.5198 2.00000
47 -7.7169 2.00000
48 -7.2593 2.00000
49 -6.9910 2.00000
50 -6.9653 2.00000
51 -6.8944 2.00000
52 -6.6369 2.00000
53 -6.5843 2.00000
54 -6.4827 2.00000
55 -6.3576 2.00000
56 -6.2228 2.00000
57 -6.1173 2.00000
58 -5.8518 2.00000
59 -5.6909 2.00000
60 -5.5702 2.00000
61 -5.4404 2.00000
62 -5.3250 2.00000
63 -5.2552 2.00000
64 -5.0337 2.00000
65 -4.8999 2.00000
66 -4.8538 2.00000
67 -4.7934 2.00000
68 -4.6481 2.00000
69 -4.6312 2.00000
70 -4.6190 2.00000
71 -4.5610 2.00000
72 -4.3990 2.00000
73 -4.3055 2.00000
74 -4.2776 2.00000
75 -4.1901 2.00000
76 -4.1667 2.00000
77 -4.0297 2.00000
78 -3.9360 2.00000
79 -3.8900 2.00000
80 -3.8528 2.00000
81 -3.8096 2.00000
82 -3.7771 2.00000
83 -3.6764 2.00000
84 -3.6016 2.00000
85 -3.5688 2.00000
86 -3.5315 2.00000
87 -3.4580 2.00000
88 -3.3982 2.00000
89 -3.3110 2.00000
90 -3.2738 2.00000
91 -3.2210 2.00000
92 -3.1144 2.00000
93 -3.0173 2.00000
94 -2.9649 2.00000
95 -2.8814 2.00000
96 -2.8405 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 -4117.98539 -4053.16703 -3721.50505 406.44367 -190.40573 373.54970
Hartree 2670.06516 2588.89286 2855.19587 27.69342 -156.46420 143.78635
E(xc) -1642.09193 -1641.54799 -1642.14974 0.41703 -0.12740 0.93691
Local -3814.60443 -3747.32032 -4360.77535 -397.79111 352.42914 -480.47458
n-local -104.51328 -103.62234 -100.40106 15.83947 1.00774 0.05931
augment 90.74030 88.57835 86.79769 -3.46254 -1.01916 -1.28213
Kinetic 6447.57220 6394.82761 6408.44276 -61.58766 -6.06146 -44.98717
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 6.5602913 4.0188038 2.9827921 -12.4477135 -0.6410684 -8.4116024
in kB 10.0219580 6.1394047 4.5567211 -19.0159945 -0.9793408 -12.8501499
external PRESSURE = 6.9060280 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.556E+01 0.491E+02 0.247E+02 -.179E+02 -.480E+02 -.136E+02 0.126E+02 -.138E+01 -.111E+02 -.422E-02 -.625E-02 -.755E-02
-.398E+02 0.366E+02 -.690E+02 0.431E+02 -.529E+02 0.713E+02 -.336E+01 0.162E+02 -.228E+01 -.116E-02 0.185E-02 0.674E-02
-.673E+01 0.252E+02 -.731E+01 0.376E+01 -.258E+02 0.103E+02 0.294E+01 0.527E+00 -.308E+01 -.135E-02 0.208E-02 0.292E-02
0.112E+02 -.277E+02 0.233E+02 -.157E+02 0.248E+02 -.261E+02 0.454E+01 0.296E+01 0.275E+01 0.879E-03 0.138E-02 -.158E-02
0.587E+02 -.655E+02 -.417E+02 -.588E+02 0.644E+02 0.421E+02 -.627E-01 0.968E+00 -.529E-01 0.922E-02 0.256E-03 0.345E-02
0.312E+01 0.284E+02 -.110E+01 -.707E+00 -.296E+02 -.311E+00 -.239E+01 0.123E+01 0.129E+01 0.131E-03 0.143E-02 -.254E-03
0.400E+02 -.402E+02 0.631E+02 -.384E+02 0.403E+02 -.663E+02 -.150E+01 -.141E-01 0.363E+01 -.785E-03 -.196E-02 -.268E-02
-.320E+02 -.364E+02 -.398E+01 0.333E+02 0.354E+02 0.215E+01 -.129E+01 0.108E+01 0.184E+01 0.591E-03 0.737E-03 -.280E-02
-.250E+02 0.569E+02 0.188E+02 0.243E+02 -.539E+02 -.180E+02 0.792E+00 -.294E+01 -.784E+00 -.246E-03 -.357E-02 0.296E-02
-.137E+02 0.488E+02 -.943E+01 0.105E+02 -.573E+02 0.114E+02 0.320E+01 0.837E+01 -.207E+01 -.233E-03 -.268E-02 0.263E-02
0.516E+02 0.532E+02 0.412E+01 -.553E+02 -.487E+02 0.347E+00 0.390E+01 -.442E+01 -.452E+01 -.283E-02 0.377E-02 -.476E-02
0.160E+02 -.608E+02 0.117E+03 -.103E+02 0.756E+02 -.124E+03 -.575E+01 -.152E+02 0.651E+01 0.481E-02 0.176E-02 -.132E-02
-.120E+03 -.154E+01 -.653E+02 0.122E+03 0.122E+02 0.818E+02 -.189E+01 -.107E+02 -.164E+02 0.167E-02 0.249E-02 -.364E-02
-.799E+02 -.826E+02 -.504E+02 0.808E+02 0.787E+02 0.599E+02 -.784E+00 0.384E+01 -.966E+01 -.348E-02 0.471E-02 0.334E-02
0.163E+02 -.195E+02 0.221E+02 -.129E+02 0.156E+02 -.222E+02 -.344E+01 0.399E+01 0.580E-01 0.511E-02 0.470E-02 -.704E-02
0.947E+01 -.304E+01 -.225E+02 -.165E+02 0.416E+01 0.228E+02 0.683E+01 -.111E+01 -.210E+00 0.182E-02 0.210E-02 0.293E-03
0.113E+02 -.417E+02 -.716E+02 0.775E+00 0.271E+02 0.788E+02 -.119E+02 0.138E+02 -.822E+01 -.152E-02 0.692E-02 0.162E-02
0.128E+02 -.173E+02 -.162E+01 -.121E+02 0.181E+02 0.174E+01 -.171E+00 -.394E+00 0.557E-02 0.618E-03 0.606E-03 -.173E-02
-.269E+02 -.359E+02 -.155E+00 0.296E+02 0.420E+02 -.468E+00 -.279E+01 -.612E+01 0.569E+00 0.103E-03 0.268E-03 0.800E-03
0.156E+02 0.633E+02 0.317E+02 -.154E+02 -.692E+02 -.354E+02 -.171E+00 0.595E+01 0.371E+01 -.422E-03 0.282E-03 -.887E-03
-.616E+02 0.269E+02 0.259E+02 0.672E+02 -.291E+02 -.294E+02 -.557E+01 0.226E+01 0.355E+01 0.372E-03 -.260E-03 -.102E-02
-.138E+02 -.607E+02 0.379E+02 0.140E+02 0.655E+02 -.430E+02 -.112E+00 -.471E+01 0.509E+01 -.620E-03 0.517E-03 0.144E-02
0.343E+02 -.365E+02 0.524E+01 -.386E+02 0.419E+02 -.430E+01 0.431E+01 -.544E+01 -.102E+01 0.665E-03 0.113E-02 -.102E-02
-.890E+01 0.191E+02 0.395E+02 0.972E+01 -.207E+02 -.445E+02 -.852E+00 0.156E+01 0.501E+01 -.227E-03 0.272E-03 0.496E-03
0.615E+01 -.432E+02 -.212E+02 -.587E+01 0.466E+02 0.249E+02 -.298E+00 -.347E+01 -.375E+01 0.297E-03 0.970E-03 -.656E-03
0.195E+02 -.182E+02 0.269E+02 -.218E+02 0.211E+02 -.312E+02 0.250E+01 -.272E+01 0.420E+01 0.135E-02 -.596E-03 0.881E-03
0.303E+02 -.114E+02 0.166E+02 -.346E+02 0.142E+02 -.184E+02 0.424E+01 -.290E+01 0.190E+01 0.319E-04 0.494E-03 -.117E-03
0.241E+01 -.286E+02 0.823E+01 -.280E+00 0.338E+02 -.796E+01 -.231E+01 -.518E+01 -.191E+00 -.597E-03 -.166E-02 -.496E-03
-.149E+02 -.768E+01 -.354E+02 0.169E+02 0.864E+01 0.402E+02 -.197E+01 -.966E+00 -.497E+01 -.153E-04 0.246E-03 -.545E-03
-.357E+02 0.269E+02 -.982E+01 0.401E+02 -.296E+02 0.116E+02 -.437E+01 0.269E+01 -.169E+01 0.400E-03 -.488E-03 0.888E-03
-.287E+02 -.212E+02 -.109E+02 0.330E+02 0.242E+02 0.122E+02 -.433E+01 -.310E+01 -.134E+01 -.854E-04 0.676E-03 0.102E-02
-.356E+02 0.162E+02 0.748E+01 0.405E+02 -.178E+02 -.754E+01 -.502E+01 0.156E+01 0.351E-02 0.494E-03 0.452E-03 -.262E-03
0.338E+02 -.676E+01 -.364E+02 -.373E+02 0.703E+01 0.405E+02 0.384E+01 -.567E-01 -.394E+01 0.107E-02 0.171E-04 0.129E-02
0.106E+02 0.327E+02 -.188E+02 -.123E+02 -.369E+02 0.217E+02 0.176E+01 0.428E+01 -.301E+01 -.126E-03 0.113E-03 0.425E-03
0.474E+02 -.138E+02 0.348E+02 -.518E+02 0.142E+02 -.379E+02 0.406E+01 -.343E+00 0.330E+01 0.276E-03 -.885E-03 -.965E-05
0.354E+01 -.447E+02 0.178E+02 -.594E+01 0.492E+02 -.195E+02 0.248E+01 -.461E+01 0.177E+01 -.101E-03 0.887E-03 -.809E-03
0.208E+02 0.354E+02 0.298E+02 -.236E+02 -.387E+02 -.333E+02 0.289E+01 0.309E+01 0.334E+01 -.474E-03 -.425E-03 0.128E-02
0.183E+02 -.546E+02 -.527E+02 -.194E+02 0.611E+02 0.583E+02 0.767E+00 -.557E+01 -.519E+01 -.299E-04 -.184E-02 -.204E-02
0.272E+02 0.293E+02 0.553E+02 -.292E+02 -.329E+02 -.595E+02 0.216E+01 0.367E+01 0.436E+01 0.144E-04 -.297E-03 -.827E-03
-.450E+02 -.272E+01 -.138E+02 0.521E+02 0.234E+01 0.160E+02 -.688E+01 0.378E+00 -.224E+01 -.355E-03 0.631E-03 -.973E-03
-----------------------------------------------------------------------------------------------
0.308E+02 -.998E+02 -.850E+01 -.263E-12 -.230E-12 -.245E-12 -.308E+02 0.998E+02 0.848E+01 -.432E-01 0.188E-01 0.132E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.11306 6.41023 8.60654 -0.085692 0.127258 0.067930
7.97947 5.45801 8.33413 -0.062182 -0.076349 -0.098113
3.43145 4.55903 0.07903 -0.340045 0.225910 -1.257572
2.14469 8.21452 2.70923 -0.027547 0.016126 -0.132707
6.91306 8.40679 0.25073 -0.109459 0.029009 0.197696
6.24510 5.47204 6.82740 -0.014816 -0.115368 -0.090962
2.17150 1.19574 5.09052 0.024401 -0.316613 0.162087
5.32733 4.56962 2.68522 0.153583 -0.022762 0.543036
5.46767 1.09034 9.43061 0.040375 0.080859 0.000233
0.16881 4.92493 5.47407 -0.637245 0.254549 0.311268
4.39759 0.05893 6.92370 -0.027124 -0.008250 -0.081865
2.24909 2.44149 9.78756 -0.273549 0.040937 0.017735
10.06852 1.11074 8.93120 -0.126558 0.021124 0.063276
8.58960 8.90070 4.22859 -0.017477 -0.039018 0.045035
6.04343 1.74766 2.08086 -0.125205 -0.015036 0.168969
9.96198 7.10295 0.73448 0.000075 -0.075274 -0.073614
8.77588 3.43712 7.40811 0.197558 0.082653 -0.051051
6.17965 2.52398 7.01809 -0.138385 -0.134265 0.016544
1.42730 2.03490 2.35775 -0.135722 0.021616 0.130799
5.89441 8.21080 5.45477 -0.043947 0.049114 0.052030
0.24355 9.48298 6.51096 0.001792 -0.084399 -0.022780
5.04677 9.02944 2.59898 0.018608 -0.162842 0.094043
0.28473 6.92671 7.82724 -0.033603 -0.149734 -0.089413
8.29853 5.95726 3.23144 -0.142929 0.003819 0.174223
9.26473 1.26611 1.81953 0.051935 -0.059139 0.132962
6.04929 7.46603 9.35961 -0.067771 -0.018176 0.161619
3.75127 5.95994 9.37813 0.092775 -0.251258 -0.064924
4.58355 4.62117 1.19414 0.965182 -0.032361 0.451074
2.03067 0.93288 3.45966 -0.042486 0.029949 0.051784
2.39373 1.66356 1.06802 -0.030368 -0.172598 -0.138173
3.63322 3.17774 9.25976 0.480895 0.021682 -0.099042
5.59951 3.97326 6.56196 -0.096872 0.068508 -0.088516
6.04661 8.19461 1.63050 0.125934 0.045590 0.009594
6.19738 6.61087 5.63576 0.003451 0.047521 -0.055627
4.23908 0.42319 8.52699 -0.127580 -0.006370 -0.052892
5.11154 1.67075 0.74027 0.063625 -0.000641 0.074112
8.11590 7.57243 3.41601 -0.028114 -0.196544 -0.059545
6.13291 2.37106 8.63352 -0.056203 -0.023388 0.040764
5.34478 1.29799 6.35043 -0.077139 0.056707 0.005310
0.49883 6.63733 9.44615 -0.055408 0.068162 -0.145398
1.51967 1.40008 8.76424 0.063359 0.106423 0.058958
5.50355 2.96853 3.01743 0.008579 -0.084868 -0.034257
8.80393 6.84797 7.66681 0.114018 -0.000747 0.055591
1.03360 7.93735 1.48862 0.077327 0.046056 0.037421
7.73005 2.40752 6.58328 0.221116 0.083654 0.017923
9.34786 2.56090 8.68261 -0.060982 -0.001178 0.088227
6.83717 5.22239 2.92678 -0.031919 0.132088 -0.315959
4.97754 8.36604 4.10079 -0.065794 -0.042016 0.008755
5.05120 8.69589 6.81305 -0.108467 0.007041 -0.015036
9.81112 8.53434 5.27272 0.119929 0.119698 0.092187
3.53733 8.87763 1.97986 -0.207270 0.032472 0.038406
5.73569 0.34090 2.83574 -0.064111 -0.113390 0.159256
0.82986 5.79481 6.72768 -0.092369 0.085748 -0.009994
9.93143 3.51912 6.24385 0.064730 0.147754 -0.075455
8.98088 5.45850 4.66219 0.232453 -0.283286 0.042503
9.73189 0.67756 0.33319 -0.003640 -0.102168 0.040863
6.80856 10.03359 9.57260 -0.034440 -0.117595 -0.105713
9.31308 0.11058 3.23704 0.012262 0.066339 -0.126981
1.59865 4.10727 0.09157 -0.129616 -0.098481 0.326380
9.29082 10.00562 7.87008 0.022400 0.020058 -0.121776
4.06039 5.51021 3.65163 0.114603 0.057289 0.431884
7.22145 9.42964 5.31157 0.010740 0.000747 0.012208
9.38178 5.65094 1.75460 0.069104 0.013888 0.034683
8.61634 8.16359 0.45847 -0.058134 -0.081731 -0.074078
3.15161 10.11929 5.77901 0.137270 0.111367 -0.057198
1.35521 4.54899 4.34352 -0.010740 -0.290128 -0.521518
1.21017 8.33800 7.38292 -0.057940 -0.009718 0.040331
7.71533 2.03290 1.67223 0.034263 0.004940 -0.082989
0.70916 0.86147 5.87763 -0.103406 0.146447 0.037485
2.90429 2.74349 5.29011 -0.167795 0.011084 0.131577
3.70134 5.06983 4.99791 0.196793 -0.762795 -1.017002
2.61048 4.07431 4.91097 0.535284 0.357106 0.131221
9.03540 9.10473 0.36227 -0.106715 -0.023651 -0.053581
3.17510 9.24636 5.24281 -0.015645 0.064831 0.009710
2.01353 7.99230 6.85184 0.058098 0.028508 0.019918
7.72494 2.73044 0.91653 0.057657 0.099954 -0.013857
0.06391 1.64150 6.03369 0.035436 -0.035714 -0.075338
6.97705 9.71646 8.53229 -0.030770 -0.022120 0.011500
9.36446 0.87944 4.04463 -0.017308 -0.119627 -0.053332
1.13648 4.62916 9.41203 0.168812 0.132278 -0.139864
8.43378 0.41293 7.49379 -0.042559 -0.058864 0.001699
4.51000 6.50755 3.67844 -0.182651 0.018069 0.077999
7.61613 9.62420 6.31198 -0.019540 -0.008374 -0.122771
0.10510 5.09287 2.08726 -0.024432 0.000847 0.091009
7.67257 0.48962 9.83720 -0.067731 -0.061457 0.018585
0.20811 9.93475 3.21424 -0.094351 -0.031080 -0.054881
0.85935 4.11943 0.89373 0.346235 0.214925 0.142322
8.94798 9.15962 8.47543 0.013147 0.037941 -0.152245
3.20650 5.58111 2.94694 -0.334163 0.110974 0.206474
6.71914 0.17716 4.95501 0.082156 -0.062784 0.016371
8.79858 5.01245 1.07525 0.065143 -0.132432 -0.146622
3.58910 5.80924 5.65506 -0.312859 0.916264 0.497625
0.97248 3.89169 3.61930 0.144577 0.040174 0.165288
3.86986 2.66967 5.60912 0.143096 -0.001466 -0.043839
-----------------------------------------------------------------------------------
total drift: -0.022370 0.009206 -0.014031
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.3642806522 eV
energy without entropy= -629.3096575786 energy(sigma->0) = -629.34607296
d Force = 0.1950813E-01[-0.149E-02, 0.405E-01] d Energy = 0.1959688E-01-0.887E-04
d Force = 0.2305486E+01[ 0.234E+01, 0.227E+01] d Ewald = 0.2305448E+01 0.389E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.6956063E-01 (-0.3882493E+01)
number of electron 378.9999970 magnetization
augmentation part 18.6731988 magnetization
free energy = -0.629433846080E+03 energy without entropy= -0.629379349251E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 2) ---------------------------------------
eigenvalue-minimisations : 4461
total energy-change (2. order) :-0.7349550E-01 (-0.9035663E-01)
number of electron 378.9999970 magnetization
augmentation part 18.6833657 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8699
0.8699
free energy = -0.629507341579E+03 energy without entropy= -0.629452822583E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 3) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.7648299E-02 (-0.2107479E-02)
number of electron 378.9999970 magnetization
augmentation part 18.6787910 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4435
1.0162 1.8708
free energy = -0.629499693280E+03 energy without entropy= -0.629445166707E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 4) ---------------------------------------
eigenvalue-minimisations : 4389
total energy-change (2. order) : 0.2554598E-02 (-0.2433536E-02)
number of electron 378.9999969 magnetization
augmentation part 18.6720520 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2259
2.0119 0.9495 0.7164
free energy = -0.629497138682E+03 energy without entropy= -0.629442607332E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 5) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.1401721E-03 (-0.4514754E-03)
number of electron 378.9999970 magnetization
augmentation part 18.6740458 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2416
2.2817 0.8515 0.9166 0.9166
free energy = -0.629496998510E+03 energy without entropy= -0.629442467233E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 6) ---------------------------------------
eigenvalue-minimisations : 4434
total energy-change (2. order) : 0.6805109E-04 (-0.2105855E-03)
number of electron 378.9999970 magnetization
augmentation part 18.6748613 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2320
2.3024 0.9754 0.9754 0.9534 0.9534
free energy = -0.629496930459E+03 energy without entropy= -0.629442399996E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 7) ---------------------------------------
eigenvalue-minimisations : 4371
total energy-change (2. order) : 0.8235475E-05 (-0.2373098E-04)
number of electron 378.9999970 magnetization
augmentation part 18.6754870 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2924
2.4815 0.9438 0.9438 1.4087 1.2073 0.7691
free energy = -0.629496922223E+03 energy without entropy= -0.629442392052E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 8) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.7042618E-06 (-0.5634789E-05)
number of electron 378.9999970 magnetization
augmentation part 18.6754870 magnetization
free energy = -0.629496921519E+03 energy without entropy= -0.629442391566E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -87.0437 2 -84.9139 3 -86.9770 4 -86.0207 5 -86.5521
6 -86.4379 7 -86.1172 8 -86.5634 9 -86.5322 10 -86.6113
11 -87.0382 12 -86.3979 13 -86.5758 14 -85.8527 15 -86.8829
16 -86.4290 17 -86.2228 18 -86.7998 19 -86.0010 20 -86.7333
21 -85.8150 22 -87.0459 23 -86.5971 24 -86.6697 25 -86.3373
26 -73.1836 27 -73.4540 28 -72.8756 29 -72.7096 30 -72.5554
31 -72.4480 32 -73.0259 33 -72.7319 34 -73.1495 35 -72.9548
36 -72.6497 37 -72.5094 38 -72.6396 39 -73.0787 40 -72.4585
41 -72.8455 42 -72.7740 43 -72.1063 44 -72.6105 45 -72.6231
46 -72.6362 47 -72.7145 48 -72.9983 49 -73.0928 50 -72.1498
51 -72.6137 52 -72.9800 53 -72.6003 54 -72.4990 55 -72.6663
56 -73.0698 57 -50.0423 58 -50.2007 59 -50.1441 60 -49.9691
61 -50.6149 62 -49.8684 63 -50.1570 64 -64.8625 65 -65.0271
66 -64.6184 67 -64.6554 68 -65.4108 69 -64.5473 70 -65.0367
71 -64.5017 72 -29.1058 73 -35.7215 74 -36.0352 75 -35.6568
76 -36.1997 77 -35.5535 78 -34.5785 79 -34.4615 80 -34.1836
81 -34.4857 82 -33.9765 83 -34.3864 84 -34.4023 85 -34.4592
86 -34.3727 87 -34.3408 88 -34.2648 89 -33.6193 90 -34.1750
91 -34.2227 92 -35.2479 93 -35.3458 94 -35.5737
E-fermi : 4.2019 XC(G=0): -9.0545 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.3470 2.00000
2 -18.0571 2.00000
3 -17.9406 2.00000
4 -17.8039 2.00000
5 -17.7450 2.00000
6 -17.6511 2.00000
7 -17.5344 2.00000
8 -17.4408 2.00000
9 -17.2797 2.00000
10 -17.2321 2.00000
11 -17.1789 2.00000
12 -17.0934 2.00000
13 -17.0774 2.00000
14 -16.9868 2.00000
15 -16.9018 2.00000
16 -16.8156 2.00000
17 -16.7953 2.00000
18 -16.7434 2.00000
19 -16.7107 2.00000
20 -16.6342 2.00000
21 -16.5708 2.00000
22 -16.5184 2.00000
23 -16.4806 2.00000
24 -16.4435 2.00000
25 -16.3961 2.00000
26 -16.3385 2.00000
27 -16.2968 2.00000
28 -16.2543 2.00000
29 -16.1809 2.00000
30 -16.1130 2.00000
31 -15.7931 2.00000
32 -14.1239 2.00000
33 -13.5808 2.00000
34 -13.3134 2.00000
35 -13.0173 2.00000
36 -13.0033 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 -4123.23247 -4047.32433 -3726.74462 408.44036 -194.27926 367.67085
Hartree 2672.67921 2584.83781 2852.52618 29.98241 -159.88139 141.63072
E(xc) -1641.92990 -1641.46974 -1642.05800 0.44412 -0.14152 0.92996
Local -3812.70649 -3747.52010 -4353.91488 -402.11055 359.53813 -473.44311
n-local -105.86859 -102.51920 -100.56994 15.37876 1.34768 -0.17760
augment 90.84778 88.49243 86.85932 -3.44172 -1.04196 -1.28731
Kinetic 6448.13714 6392.10559 6409.01319 -61.27783 -6.62872 -44.28374
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.3043413 3.9801329 2.4889114 -12.5844650 -1.0870398 -8.9602239
in kB 8.1032814 6.0803283 3.8022345 -19.2249055 -1.6606377 -13.6882624
external PRESSURE = 5.9952814 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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0.756E+01 0.490E+02 0.266E+02 -.203E+02 -.477E+02 -.161E+02 0.127E+02 -.146E+01 -.107E+02 -.651E-03 -.369E-02 0.451E-02
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0.119E+02 -.270E+02 0.229E+02 -.165E+02 0.240E+02 -.258E+02 0.454E+01 0.292E+01 0.283E+01 -.112E-02 -.900E-03 0.275E-02
0.607E+02 -.652E+02 -.424E+02 -.608E+02 0.642E+02 0.430E+02 -.384E-01 0.121E+01 -.419E+00 0.130E-02 0.290E-02 -.240E-02
0.295E+01 0.283E+02 -.690E+00 -.478E+00 -.296E+02 -.849E+00 -.243E+01 0.138E+01 0.150E+01 -.401E-03 -.725E-03 -.243E-02
0.381E+02 -.419E+02 0.654E+02 -.364E+02 0.423E+02 -.690E+02 -.184E+01 -.252E+00 0.387E+01 0.884E-04 0.757E-03 0.514E-02
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0.510E+02 0.532E+02 0.469E+01 -.548E+02 -.486E+02 -.325E+00 0.406E+01 -.454E+01 -.437E+01 0.258E-03 -.112E-02 0.158E-02
0.177E+02 -.606E+02 0.116E+03 -.120E+02 0.755E+02 -.123E+03 -.592E+01 -.150E+02 0.677E+01 -.148E-02 0.130E-02 0.403E-02
-.118E+03 -.306E+00 -.660E+02 0.120E+03 0.109E+02 0.826E+02 -.167E+01 -.108E+02 -.165E+02 -.126E-03 -.406E-02 -.179E-02
-.799E+02 -.822E+02 -.501E+02 0.806E+02 0.781E+02 0.592E+02 -.606E+00 0.415E+01 -.914E+01 0.197E-02 0.251E-02 0.175E-02
0.180E+02 -.199E+02 0.217E+02 -.145E+02 0.159E+02 -.220E+02 -.368E+01 0.386E+01 0.381E+00 -.196E-02 0.262E-02 0.861E-03
0.112E+02 -.481E+01 -.240E+02 -.184E+02 0.635E+01 0.250E+02 0.728E+01 -.137E+01 -.965E+00 -.781E-03 0.459E-02 0.538E-02
0.112E+02 -.421E+02 -.742E+02 0.131E+01 0.287E+02 0.826E+02 -.122E+02 0.137E+02 -.803E+01 -.166E-02 -.198E-02 0.570E-02
0.146E+02 -.161E+02 -.320E+01 -.141E+02 0.166E+02 0.307E+01 -.421E+00 -.627E+00 0.861E-01 -.198E-02 0.100E-02 0.300E-02
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0.153E+02 0.636E+02 0.315E+02 -.151E+02 -.695E+02 -.353E+02 -.209E+00 0.600E+01 0.368E+01 0.111E-03 -.103E-02 0.548E-03
-.612E+02 0.271E+02 0.256E+02 0.668E+02 -.294E+02 -.290E+02 -.554E+01 0.227E+01 0.350E+01 -.183E-03 -.946E-03 0.162E-03
-.143E+02 -.611E+02 0.372E+02 0.144E+02 0.659E+02 -.422E+02 -.175E+00 -.476E+01 0.502E+01 0.473E-03 0.488E-03 0.528E-04
0.354E+02 -.370E+02 0.472E+01 -.399E+02 0.426E+02 -.369E+01 0.445E+01 -.549E+01 -.109E+01 -.686E-03 0.104E-02 0.189E-03
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0.627E+01 -.433E+02 -.214E+02 -.598E+01 0.467E+02 0.252E+02 -.309E+00 -.348E+01 -.377E+01 -.374E-03 0.470E-03 0.907E-03
0.194E+02 -.185E+02 0.269E+02 -.217E+02 0.213E+02 -.311E+02 0.241E+01 -.273E+01 0.417E+01 0.196E-03 0.678E-03 -.133E-02
0.303E+02 -.114E+02 0.164E+02 -.346E+02 0.142E+02 -.183E+02 0.426E+01 -.290E+01 0.187E+01 0.181E-03 0.836E-04 -.478E-03
0.317E+01 -.283E+02 0.834E+01 -.112E+01 0.334E+02 -.811E+01 -.222E+01 -.522E+01 -.206E+00 0.504E-03 0.443E-03 0.129E-02
-.149E+02 -.783E+01 -.353E+02 0.169E+02 0.882E+01 0.402E+02 -.200E+01 -.100E+01 -.499E+01 -.140E-04 -.425E-03 -.141E-03
-.356E+02 0.268E+02 -.983E+01 0.400E+02 -.294E+02 0.117E+02 -.438E+01 0.268E+01 -.172E+01 -.559E-03 0.267E-03 0.378E-03
-.287E+02 -.210E+02 -.110E+02 0.330E+02 0.240E+02 0.124E+02 -.433E+01 -.310E+01 -.136E+01 0.315E-03 -.548E-04 -.684E-03
-.354E+02 0.164E+02 0.746E+01 0.403E+02 -.180E+02 -.752E+01 -.503E+01 0.156E+01 -.834E-04 -.372E-03 -.385E-03 0.655E-03
0.324E+02 -.803E+01 -.372E+02 -.357E+02 0.844E+01 0.413E+02 0.367E+01 -.258E+00 -.408E+01 -.293E-04 0.754E-03 0.332E-04
0.106E+02 0.326E+02 -.188E+02 -.123E+02 -.368E+02 0.217E+02 0.176E+01 0.425E+01 -.302E+01 0.938E-05 -.601E-03 -.817E-03
0.481E+02 -.134E+02 0.350E+02 -.524E+02 0.138E+02 -.381E+02 0.417E+01 -.252E+00 0.318E+01 -.954E-03 0.224E-04 0.650E-03
0.343E+01 -.448E+02 0.178E+02 -.588E+01 0.494E+02 -.196E+02 0.249E+01 -.464E+01 0.178E+01 0.424E-03 -.129E-03 0.895E-03
0.204E+02 0.355E+02 0.299E+02 -.232E+02 -.387E+02 -.334E+02 0.285E+01 0.309E+01 0.336E+01 0.280E-03 0.560E-03 -.971E-04
0.192E+02 -.532E+02 -.509E+02 -.201E+02 0.584E+02 0.554E+02 0.831E+00 -.513E+01 -.470E+01 -.292E-03 0.147E-03 0.141E-02
0.277E+02 0.298E+02 0.548E+02 -.298E+02 -.336E+02 -.591E+02 0.223E+01 0.377E+01 0.436E+01 -.262E-03 0.112E-02 0.147E-02
-.448E+02 -.244E+01 -.123E+02 0.516E+02 0.201E+01 0.143E+02 -.682E+01 0.443E+00 -.207E+01 -.392E-03 0.952E-03 0.462E-03
-----------------------------------------------------------------------------------------------
0.210E+02 -.102E+03 -.115E+02 0.853E-13 0.255E-12 0.192E-12 -.211E+02 0.102E+03 0.115E+02 -.106E-02 0.346E-02 0.111E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.11274 6.40533 8.60963 0.106585 0.234842 -0.038108
7.97362 5.45829 8.33092 -0.020583 -0.080008 -0.121492
3.44768 4.55555 0.03466 0.159351 0.087073 0.071912
2.14346 8.21333 2.70524 -0.026204 0.006139 -0.067717
6.90758 8.40794 0.25714 -0.027545 -0.008749 0.043583
6.23745 5.47303 6.82761 0.045084 -0.123806 -0.066681
2.17515 1.19946 5.08772 -0.042706 -0.158847 0.178555
5.32391 4.55977 2.69699 0.126229 0.169056 0.278718
5.46759 1.08851 9.42642 -0.089322 0.123504 0.217252
0.16179 4.92784 5.46993 -0.064873 0.116117 0.146518
4.38817 0.05762 6.92317 0.081424 0.126579 -0.064035
2.23664 2.44261 9.78167 0.262986 0.073671 0.145777
10.05765 1.10799 8.93458 0.087490 -0.042090 0.033973
8.58972 8.89444 4.22919 0.073558 -0.003363 0.051524
6.04107 1.74655 2.08575 -0.127607 -0.145607 -0.023477
9.96120 7.10030 0.73253 0.030933 -0.008473 -0.023478
8.78410 3.43607 7.41232 -0.008260 0.054853 0.023277
6.17638 2.52302 7.01793 0.065348 -0.140901 0.077552
1.42511 2.03495 2.35903 -0.093520 -0.030085 0.022437
5.89492 8.21056 5.46003 -0.123556 0.140491 -0.010993
0.24979 9.48778 6.50478 -0.040728 -0.021202 0.085264
5.04294 9.02571 2.60449 -0.005165 0.057594 0.100058
0.28423 6.92157 7.82445 0.015365 0.109883 -0.060319
8.28758 5.94620 3.22954 0.040235 0.201466 0.125231
9.26452 1.26418 1.82088 -0.059424 -0.001038 0.082204
6.03294 7.46303 9.37509 -0.043722 0.013818 0.168050
3.73861 5.96485 9.35875 0.105711 -0.252492 -0.036154
4.58580 4.62276 1.21503 0.207225 -0.034985 -0.666669
2.01679 0.92721 3.46297 0.052263 0.104327 -0.064444
2.38177 1.65806 1.05950 -0.059417 -0.152669 -0.034707
3.65030 3.16783 9.24941 0.117387 -0.157834 -0.142526
5.59806 3.97340 6.55971 -0.107534 -0.003834 -0.078683
6.05177 8.20528 1.63854 0.091491 -0.027194 0.058329
6.19500 6.61092 5.63657 0.010108 0.057076 -0.074847
4.23392 0.42209 8.52408 -0.090841 0.037908 0.030322
5.11018 1.66849 0.74227 0.106369 -0.061274 -0.029511
8.11412 7.56621 3.41775 -0.013104 -0.285784 -0.028920
6.14237 2.36603 8.63571 -0.093924 0.029462 -0.059269
5.34264 1.29667 6.35262 -0.101231 0.032324 -0.010137
0.49879 6.63895 9.44458 -0.029628 0.011893 -0.158886
1.51569 1.40174 8.76339 -0.176280 0.002403 -0.055324
5.50055 2.96075 3.02384 0.008854 0.006122 0.126028
8.80475 6.84743 7.66562 0.042709 -0.039612 0.055168
1.03594 7.93810 1.48562 -0.026905 -0.000250 -0.038708
7.73333 2.40337 6.59013 0.170092 0.169195 0.030746
9.34752 2.56246 8.69514 -0.096111 0.068146 0.005211
6.82893 5.23139 2.89892 0.070043 0.043243 -0.147025
4.97180 8.36258 4.10450 0.005847 -0.031783 0.122653
5.04618 8.69989 6.81599 -0.047775 -0.112352 -0.087869
9.81540 8.53456 5.27740 -0.007847 0.079249 -0.113229
3.53348 8.88415 1.98164 -0.132040 0.001259 0.030239
5.72719 0.34269 2.84391 -0.065407 -0.176190 0.155750
0.82841 5.79111 6.72903 -0.055917 0.099388 -0.099692
9.93485 3.52866 6.24950 0.069813 -0.002118 -0.084454
8.98018 5.44970 4.66149 -0.014949 -0.194917 -0.128633
9.72561 0.66876 0.33533 0.018865 -0.092533 -0.004832
6.80481 10.03047 9.56960 -0.022772 -0.148708 -0.024149
9.31123 0.10663 3.23247 -0.018580 -0.037954 -0.050536
1.62042 4.10523 0.09476 -0.161689 0.236346 0.159394
9.28929 10.00335 7.86330 0.033916 0.079544 -0.040505
4.07164 5.51993 3.65263 -0.115504 0.065384 0.244737
7.22403 9.42929 5.31258 -0.037841 -0.089447 -0.019080
9.38416 5.64843 1.75584 0.004483 0.005083 0.022385
8.61342 8.15722 0.45167 -0.140934 -0.097001 -0.042068
3.14748 10.12381 5.77529 0.221825 0.022510 0.002693
1.36373 4.54541 4.33245 -0.201760 -0.045421 -0.017858
1.20987 8.34524 7.38342 -0.002842 -0.236154 0.059856
7.71092 2.03139 1.66610 0.137338 -0.003901 -0.022743
0.71341 0.86802 5.86939 -0.143356 -0.110846 0.144762
2.90400 2.74746 5.30708 0.030038 0.171827 0.053773
3.70694 5.07196 4.98154 0.275468 0.295005 0.356395
2.62513 4.08640 4.91575 0.097021 -0.143226 -0.039140
9.02608 9.09993 0.35709 -0.055426 0.011151 -0.055909
3.17619 9.24842 5.24599 -0.039712 0.030689 -0.049476
2.01561 7.99593 6.85476 0.012061 0.055772 0.055059
7.72979 2.73921 0.91901 0.012542 0.053048 0.015245
0.06395 1.63551 6.03203 -0.077710 0.142270 -0.062284
6.97406 9.71500 8.53152 -0.010026 -0.057371 -0.051271
9.36424 0.87360 4.04014 -0.016195 -0.098106 -0.019041
1.16841 4.63420 9.40970 0.085115 0.082368 -0.018078
8.42985 0.41018 7.49354 -0.051600 -0.042417 -0.024195
4.50440 6.52569 3.68319 -0.163207 -0.098506 0.032105
7.61942 9.62869 6.30911 0.009970 -0.016222 -0.049952
0.10776 5.09380 2.09045 -0.004659 -0.012863 0.112024
7.66846 0.48485 9.83894 -0.070725 -0.048844 0.009751
0.20604 9.93096 3.20999 -0.088441 -0.034651 -0.060915
0.90990 4.15579 0.92192 0.324803 0.161141 0.026592
8.94518 9.15973 8.47354 0.045289 0.039102 -0.200048
3.19893 5.57410 2.96859 -0.200688 0.157910 0.064831
6.72432 0.17614 4.95667 0.042985 -0.018882 -0.023866
8.80690 5.00900 1.07117 0.073715 -0.131536 -0.129822
3.57245 5.83357 5.64976 -0.163168 0.032711 -0.209989
0.97788 3.88223 3.62150 0.126933 -0.048600 0.078954
3.87904 2.66326 5.60813 -0.025909 0.011705 -0.073145
-----------------------------------------------------------------------------------
total drift: -0.028152 0.013594 0.025801
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.4969215192 eV
energy without entropy= -629.4423915663 energy(sigma->0) = -629.47874487
d Force = 0.1335795E+00[ 0.207E-01, 0.247E+00] d Energy = 0.1326409E+00 0.939E-03
d Force = 0.4642683E+01[ 0.470E+01, 0.459E+01] d Ewald = 0.4643878E+01-0.119E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.132641 1 .order -0.133580 -0.246506 -0.020653
(g-gl).g = 0.507E+00 g.g = 0.508E+00 gl.gl = 0.563E+00
g(Force) = 0.508E+00 g(Stress)= 0.000E+00 ortho =-0.643E-02
gamma = 0.89951
trial = 0.49078
opt step = 0.53692 (harmonic = 0.53566) maximal distance =0.05529878
next E = -629.497891 (d E = -0.13361)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.3497888E-03 (-0.3431900E-01)
number of electron 378.9999975 magnetization
augmentation part 18.6749410 magnetization
free energy = -0.629497272012E+03 energy without entropy= -0.629442754046E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 2) ---------------------------------------
eigenvalue-minimisations : 4461
total energy-change (2. order) :-0.6354592E-03 (-0.7857094E-03)
number of electron 378.9999975 magnetization
augmentation part 18.6753234 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8825
0.8825
free energy = -0.629497907471E+03 energy without entropy= -0.629443387725E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 3) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.6335420E-04 (-0.1846612E-04)
number of electron 378.9999975 magnetization
augmentation part 18.6752816 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4478
1.0231 1.8725
free energy = -0.629497844117E+03 energy without entropy= -0.629443323420E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 4) ---------------------------------------
eigenvalue-minimisations : 4407
total energy-change (2. order) : 0.2215422E-04 (-0.2008614E-04)
number of electron 378.9999975 magnetization
augmentation part 18.6749470 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2377
2.0385 0.9628 0.7118
free energy = -0.629497821963E+03 energy without entropy= -0.629443300630E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 5) ---------------------------------------
eigenvalue-minimisations : 3588
total energy-change (2. order) : 0.7310555E-06 (-0.3912150E-05)
number of electron 378.9999975 magnetization
augmentation part 18.6749470 magnetization
free energy = -0.629497821232E+03 energy without entropy= -0.629443299936E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -87.0471 2 -84.9153 3 -86.9786 4 -86.0181 5 -86.5523
6 -86.4392 7 -86.1153 8 -86.5557 9 -86.5310 10 -86.6150
11 -87.0375 12 -86.3994 13 -86.5769 14 -85.8545 15 -86.8795
16 -86.4296 17 -86.2253 18 -86.8019 19 -86.0005 20 -86.7366
21 -85.8134 22 -87.0449 23 -86.5982 24 -86.6739 25 -86.3354
26 -73.1845 27 -73.4635 28 -72.8620 29 -72.7092 30 -72.5521
31 -72.4488 32 -73.0289 33 -72.7332 34 -73.1525 35 -72.9529
36 -72.6434 37 -72.5097 38 -72.6389 39 -73.0783 40 -72.4589
41 -72.8452 42 -72.7742 43 -72.1067 44 -72.6091 45 -72.6219
46 -72.6381 47 -72.7156 48 -72.9989 49 -73.0943 50 -72.1500
51 -72.6126 52 -72.9751 53 -72.6031 54 -72.5019 55 -72.6725
56 -73.0688 57 -50.0409 58 -50.1992 59 -50.1436 60 -49.9688
61 -50.6088 62 -49.8694 63 -50.1579 64 -64.8616 65 -65.0277
66 -64.6174 67 -64.6542 68 -65.4086 69 -64.5448 70 -65.0363
71 -64.5052 72 -29.1066 73 -35.7216 74 -36.0381 75 -35.6541
76 -36.1951 77 -35.5588 78 -34.5789 79 -34.4613 80 -34.1835
81 -34.4850 82 -33.9735 83 -34.3882 84 -34.4032 85 -34.4583
86 -34.3715 87 -34.3409 88 -34.2628 89 -33.6111 90 -34.1766
91 -34.2219 92 -35.2258 93 -35.3466 94 -35.5684
E-fermi : 4.2018 XC(G=0): -9.0546 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.3463 2.00000
2 -18.0566 2.00000
3 -17.9426 2.00000
4 -17.8065 2.00000
5 -17.7445 2.00000
6 -17.6518 2.00000
7 -17.5352 2.00000
8 -17.4432 2.00000
9 -17.2804 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 -4123.73903 -4046.75519 -3727.24913 408.62641 -194.64322 367.10797
Hartree 2672.88057 2584.45071 2852.24245 30.19780 -160.19312 141.42895
E(xc) -1641.91602 -1641.46351 -1642.05034 0.44673 -0.14280 0.92931
Local -3812.49270 -3747.56752 -4353.25188 -402.51255 360.19400 -472.77648
n-local -105.97280 -102.38990 -100.57082 15.33415 1.37778 -0.19455
augment 90.85071 88.47682 86.85777 -3.43951 -1.04399 -1.28761
Kinetic 6448.16258 6391.81648 6409.03537 -61.24785 -6.68108 -44.21575
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.1509854 3.9455635 2.3910809 -12.5948234 -1.1324306 -9.0081562
in kB 7.8690042 6.0275177 3.6527818 -19.2407299 -1.7299799 -13.7614871
external PRESSURE = 5.8497679 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.509E+02 0.532E+02 0.475E+01 -.547E+02 -.486E+02 -.389E+00 0.407E+01 -.456E+01 -.435E+01 -.963E-03 0.586E-03 0.862E-03
0.179E+02 -.605E+02 0.116E+03 -.122E+02 0.755E+02 -.123E+03 -.593E+01 -.150E+02 0.679E+01 -.694E-03 0.103E-03 -.132E-02
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0.181E+02 -.200E+02 0.217E+02 -.146E+02 0.160E+02 -.220E+02 -.370E+01 0.385E+01 0.414E+00 0.129E-02 0.970E-03 -.951E-03
0.113E+02 -.498E+01 -.241E+02 -.186E+02 0.655E+01 0.252E+02 0.732E+01 -.139E+01 -.104E+01 0.823E-03 -.743E-04 0.335E-02
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0.148E+02 -.160E+02 -.335E+01 -.143E+02 0.165E+02 0.320E+01 -.445E+00 -.647E+00 0.942E-01 0.866E-03 0.821E-03 0.782E-03
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0.355E+02 -.370E+02 0.467E+01 -.400E+02 0.427E+02 -.363E+01 0.446E+01 -.549E+01 -.110E+01 0.319E-03 -.902E-04 -.136E-03
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0.325E+01 -.283E+02 0.835E+01 -.120E+01 0.334E+02 -.812E+01 -.221E+01 -.522E+01 -.207E+00 0.234E-04 -.619E-03 0.670E-03
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0.322E+02 -.814E+01 -.373E+02 -.356E+02 0.858E+01 0.414E+02 0.365E+01 -.277E+00 -.409E+01 -.507E-03 0.194E-03 0.225E-03
0.106E+02 0.326E+02 -.188E+02 -.123E+02 -.368E+02 0.217E+02 0.176E+01 0.425E+01 -.302E+01 -.858E-04 -.404E-03 -.387E-03
0.481E+02 -.134E+02 0.350E+02 -.525E+02 0.138E+02 -.381E+02 0.418E+01 -.243E+00 0.316E+01 0.331E-03 0.315E-04 0.110E-02
0.342E+01 -.448E+02 0.178E+02 -.587E+01 0.494E+02 -.196E+02 0.249E+01 -.464E+01 0.178E+01 0.155E-03 0.830E-04 0.457E-03
0.204E+02 0.355E+02 0.299E+02 -.231E+02 -.387E+02 -.334E+02 0.285E+01 0.309E+01 0.336E+01 -.902E-04 0.160E-03 -.120E-03
0.192E+02 -.531E+02 -.507E+02 -.202E+02 0.581E+02 0.551E+02 0.836E+00 -.509E+01 -.466E+01 0.116E-03 0.512E-04 0.536E-03
0.277E+02 0.299E+02 0.548E+02 -.298E+02 -.337E+02 -.591E+02 0.223E+01 0.378E+01 0.436E+01 -.471E-03 0.107E-04 0.143E-04
-.448E+02 -.241E+01 -.122E+02 0.516E+02 0.198E+01 0.141E+02 -.681E+01 0.449E+00 -.206E+01 0.445E-03 0.276E-03 0.390E-03
-----------------------------------------------------------------------------------------------
0.201E+02 -.102E+03 -.118E+02 0.270E-12 0.158E-12 -.181E-12 -.202E+02 0.102E+03 0.118E+02 -.106E-01 0.188E-02 -.996E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.11271 6.40487 8.60992 0.126442 0.245691 -0.046248
7.97307 5.45832 8.33062 -0.016235 -0.080605 -0.123624
3.44921 4.55523 0.03049 0.195924 0.071148 0.195268
2.14334 8.21322 2.70487 -0.025419 0.005249 -0.061094
6.90706 8.40805 0.25774 -0.018916 -0.012403 0.028405
6.23673 5.47312 6.82763 0.051532 -0.124387 -0.064493
2.17549 1.19981 5.08745 -0.048889 -0.144196 0.179615
5.32359 4.55884 2.69810 0.125085 0.187831 0.252219
5.46759 1.08834 9.42603 -0.101595 0.128029 0.239095
0.16113 4.92811 5.46954 -0.010368 0.102688 0.130895
4.38729 0.05750 6.92312 0.092511 0.139863 -0.061557
2.23547 2.44271 9.78111 0.312788 0.074972 0.160642
10.05663 1.10773 8.93490 0.108506 -0.048756 0.031313
8.58973 8.89385 4.22925 0.080178 0.000823 0.051988
6.04085 1.74644 2.08620 -0.127415 -0.157979 -0.043251
9.96112 7.10006 0.73235 0.034068 -0.001364 -0.017896
8.78487 3.43597 7.41271 -0.029024 0.051950 0.029987
6.17607 2.52292 7.01791 0.079826 -0.145741 0.079263
1.42491 2.03495 2.35915 -0.089535 -0.036725 0.011387
5.89497 8.21053 5.46053 -0.133520 0.150459 -0.014728
0.25037 9.48823 6.50420 -0.045311 -0.015688 0.096974
5.04258 9.02536 2.60500 -0.006872 0.080053 0.099222
0.28419 6.92109 7.82418 0.020218 0.135888 -0.056151
8.28656 5.94517 3.22936 0.058268 0.221557 0.118967
9.26450 1.26400 1.82101 -0.070447 0.005153 0.076588
6.03141 7.46274 9.37654 -0.040004 0.016581 0.167162
3.73742 5.96531 9.35693 0.108256 -0.250832 -0.032041
4.58601 4.62291 1.21700 0.141380 -0.035745 -0.771701
2.01548 0.92668 3.46329 0.062070 0.112008 -0.075922
2.38065 1.65754 1.05870 -0.061132 -0.150160 -0.024450
3.65190 3.16689 9.24843 0.086203 -0.174164 -0.148909
5.59793 3.97341 6.55950 -0.107902 -0.010797 -0.077513
6.05225 8.20628 1.63930 0.088302 -0.035067 0.062510
6.19478 6.61092 5.63665 0.010759 0.058108 -0.076312
4.23344 0.42199 8.52380 -0.087792 0.041955 0.038930
5.11005 1.66828 0.74246 0.110462 -0.067099 -0.039810
8.11395 7.56562 3.41792 -0.011102 -0.294140 -0.025840
6.14326 2.36556 8.63591 -0.097713 0.035091 -0.069235
5.34244 1.29654 6.35282 -0.102896 0.030452 -0.011368
0.49878 6.63910 9.44443 -0.027335 0.006802 -0.160686
1.51532 1.40190 8.76331 -0.199005 -0.008144 -0.066724
5.50027 2.96002 3.02445 0.008482 0.014930 0.142257
8.80483 6.84738 7.66550 0.036028 -0.043393 0.055529
1.03616 7.93818 1.48533 -0.037513 -0.004933 -0.046294
7.73363 2.40299 6.59077 0.164606 0.178363 0.032414
9.34748 2.56260 8.69632 -0.099522 0.075054 -0.004061
6.82816 5.23224 2.89630 0.082397 0.034712 -0.128502
4.97126 8.36225 4.10485 0.012770 -0.030508 0.133954
5.04570 8.70026 6.81626 -0.041113 -0.124306 -0.095669
9.81580 8.53458 5.27784 -0.020474 0.075022 -0.133479
3.53312 8.88476 1.98181 -0.125153 -0.001579 0.028983
5.72639 0.34286 2.84468 -0.065130 -0.182508 0.155580
0.82827 5.79076 6.72916 -0.052576 0.100956 -0.108757
9.93517 3.52956 6.25003 0.070191 -0.017124 -0.085804
8.98011 5.44887 4.66142 -0.038602 -0.185641 -0.145374
9.72502 0.66794 0.33553 0.021724 -0.091098 -0.010038
6.80445 10.03017 9.56932 -0.021292 -0.151736 -0.015821
9.31105 0.10625 3.23204 -0.021668 -0.047728 -0.042643
1.62247 4.10504 0.09506 -0.169698 0.267234 0.147295
9.28914 10.00314 7.86266 0.034095 0.085498 -0.032480
4.07270 5.52084 3.65272 -0.138080 0.067091 0.224628
7.22427 9.42926 5.31268 -0.042684 -0.098352 -0.022192
9.38439 5.64820 1.75595 -0.001756 0.004422 0.021026
8.61314 8.15662 0.45103 -0.148461 -0.098384 -0.038553
3.14709 10.12424 5.77494 0.230494 0.013291 0.008924
1.36453 4.54507 4.33141 -0.218932 -0.022739 0.030611
1.20984 8.34592 7.38347 0.002684 -0.258515 0.061898
7.71051 2.03125 1.66553 0.147776 -0.004639 -0.016912
0.71381 0.86864 5.86862 -0.147832 -0.135643 0.156172
2.90398 2.74783 5.30868 0.049704 0.187228 0.044838
3.70747 5.07216 4.98000 0.281868 0.387151 0.481748
2.62651 4.08753 4.91620 0.054783 -0.189416 -0.054430
9.02520 9.09947 0.35660 -0.050478 0.014595 -0.056047
3.17630 9.24861 5.24629 -0.041884 0.027031 -0.055450
2.01581 7.99627 6.85503 0.007497 0.058503 0.058456
7.73025 2.74003 0.91925 0.008277 0.048048 0.018550
0.06396 1.63495 6.03187 -0.088981 0.159136 -0.060695
6.97378 9.71486 8.53145 -0.007964 -0.060741 -0.057425
9.36422 0.87305 4.03972 -0.016109 -0.096021 -0.015682
1.17141 4.63467 9.40948 0.077031 0.077722 -0.006438
8.42948 0.40992 7.49351 -0.052196 -0.041054 -0.026483
4.50387 6.52739 3.68364 -0.161154 -0.109339 0.027698
7.61973 9.62912 6.30885 0.012769 -0.017012 -0.043271
0.10801 5.09389 2.09075 -0.003031 -0.014100 0.113732
7.66807 0.48440 9.83910 -0.070785 -0.047651 0.009010
0.20585 9.93060 3.20959 -0.087624 -0.035073 -0.061454
0.91465 4.15921 0.92457 0.325011 0.155513 0.012481
8.94492 9.15974 8.47336 0.048334 0.039399 -0.204453
3.19822 5.57344 2.97062 -0.187959 0.162710 0.050940
6.72480 0.17605 4.95683 0.039279 -0.015031 -0.027733
8.80768 5.00867 1.07078 0.074660 -0.131457 -0.127964
3.57088 5.83586 5.64926 -0.148551 -0.042802 -0.268818
0.97839 3.88134 3.62170 0.125506 -0.056676 0.071486
3.87990 2.66266 5.60803 -0.043114 0.013236 -0.076165
-----------------------------------------------------------------------------------
total drift: -0.029351 0.014856 0.031011
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.4978212320 eV
energy without entropy= -629.4432999357 energy(sigma->0) = -629.47964747
d Force = 0.9181747E-03[-0.105E-03, 0.194E-02] d Energy = 0.8997128E-03 0.185E-04
d Force = 0.4419600E+00[ 0.442E+00, 0.442E+00] d Ewald = 0.4419597E+00 0.359E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.4557762E-01 (-0.1227394E+01)
number of electron 378.9999984 magnetization
augmentation part 18.6747581 magnetization
free energy = -0.629543399586E+03 energy without entropy= -0.629488859442E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 2) ---------------------------------------
eigenvalue-minimisations : 4434
total energy-change (2. order) :-0.2326489E-01 (-0.2884638E-01)
number of electron 378.9999984 magnetization
augmentation part 18.6791083 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9054
0.9054
free energy = -0.629566664473E+03 energy without entropy= -0.629512120663E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 3) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.2908508E-02 (-0.6823586E-03)
number of electron 378.9999984 magnetization
augmentation part 18.6772880 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4301
1.0179 1.8423
free energy = -0.629563755966E+03 energy without entropy= -0.629509211486E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 4) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.9725141E-03 (-0.6468294E-03)
number of electron 378.9999984 magnetization
augmentation part 18.6749010 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2549
1.9831 0.8908 0.8908
free energy = -0.629562783452E+03 energy without entropy= -0.629508237026E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 5) ---------------------------------------
eigenvalue-minimisations : 4524
total energy-change (2. order) :-0.6980419E-05 (-0.1385362E-03)
number of electron 378.9999984 magnetization
augmentation part 18.6756652 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2269
2.2151 0.9537 0.9537 0.7851
free energy = -0.629562790432E+03 energy without entropy= -0.629508244702E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 6) ---------------------------------------
eigenvalue-minimisations : 4461
total energy-change (2. order) : 0.8921634E-05 (-0.4702871E-04)
number of electron 378.9999984 magnetization
augmentation part 18.6759676 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2399
2.2910 1.0379 1.0379 0.9162 0.9162
free energy = -0.629562781510E+03 energy without entropy= -0.629508236580E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 7) ---------------------------------------
eigenvalue-minimisations : 4101
total energy-change (2. order) : 0.9130206E-05 (-0.4585976E-05)
number of electron 378.9999984 magnetization
augmentation part 18.6759676 magnetization
free energy = -0.629562772380E+03 energy without entropy= -0.629508227336E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -87.0334 2 -84.8987 3 -86.9263 4 -86.0133 5 -86.5310
6 -86.4185 7 -86.1597 8 -86.5846 9 -86.5528 10 -86.6003
11 -87.0497 12 -86.4038 13 -86.5554 14 -85.8896 15 -86.9367
16 -86.4228 17 -86.2091 18 -86.8278 19 -86.0023 20 -86.7201
21 -85.8343 22 -87.0703 23 -86.5798 24 -86.6478 25 -86.3303
26 -73.1908 27 -73.4601 28 -72.7868 29 -72.7223 30 -72.5445
31 -72.4476 32 -73.0128 33 -72.7377 34 -73.1102 35 -72.9377
36 -72.7165 37 -72.5240 38 -72.6559 39 -73.1186 40 -72.4361
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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 -4130.98113 -4043.93367 -3724.68039 411.67901 -202.01277 366.45919
Hartree 2670.45146 2585.26249 2851.58800 30.95195 -164.40830 141.18746
E(xc) -1641.90824 -1641.43848 -1642.03654 0.43264 -0.13535 0.92065
Local -3803.63825 -3750.38196 -4354.85545 -406.23598 371.75433 -472.36719
n-local -106.29780 -102.59435 -100.73403 15.53588 1.09581 -0.08556
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Kinetic 6448.56671 6391.27713 6408.96097 -61.03450 -6.78381 -43.79903
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.4544878 4.0549359 2.4919307 -12.1369390 -1.5117163 -8.9666783
in kB 6.8049859 6.1946026 3.8068470 -18.5412337 -2.3094031 -13.6981225
external PRESSURE = 5.6021452 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
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0.200E+02 0.354E+02 0.298E+02 -.227E+02 -.386E+02 -.332E+02 0.279E+01 0.307E+01 0.335E+01 -.186E-03 -.311E-04 0.116E-02
0.204E+02 -.537E+02 -.506E+02 -.216E+02 0.592E+02 0.553E+02 0.996E+00 -.525E+01 -.472E+01 0.262E-03 0.882E-03 -.157E-02
0.275E+02 0.304E+02 0.549E+02 -.297E+02 -.344E+02 -.593E+02 0.224E+01 0.388E+01 0.441E+01 0.618E-03 -.601E-03 0.977E-03
-.448E+02 -.202E+01 -.114E+02 0.517E+02 0.155E+01 0.133E+02 -.685E+01 0.510E+00 -.200E+01 0.104E-02 -.169E-02 -.102E-02
-----------------------------------------------------------------------------------------------
0.212E+02 -.994E+02 -.708E+01 0.341E-12 -.106E-12 0.870E-13 -.211E+02 0.994E+02 0.714E+01 -.307E-01 -.432E-01 -.249E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.11564 6.40895 8.60997 0.036710 0.132416 -0.110692
7.97046 5.45648 8.32643 0.017321 -0.057016 -0.099113
3.46007 4.55563 0.01842 0.029156 -0.120062 0.329515
2.14227 8.21290 2.70189 -0.062347 -0.014292 -0.008884
6.90453 8.40818 0.26085 0.024033 -0.047907 -0.004131
6.23508 5.47049 6.82615 0.032947 -0.015095 -0.128600
2.17569 1.19773 5.09073 -0.070760 0.057612 0.069417
5.32531 4.55965 2.70863 -0.041039 0.160779 -0.208371
5.46511 1.09074 9.43021 -0.050366 -0.038773 -0.054317
0.15822 4.93169 5.47114 0.130301 -0.023133 -0.032875
4.38596 0.06037 6.92143 0.149813 0.020655 0.123201
2.23831 2.44494 9.78276 0.194619 0.022466 0.009394
10.05513 1.10551 8.93693 0.028424 0.065119 0.028609
8.59171 8.89150 4.23073 -0.041116 -0.108622 -0.091446
6.03688 1.74221 2.08701 0.025695 -0.068180 0.068592
9.96165 7.09902 0.73118 -0.014168 -0.025681 -0.058165
8.78727 3.43683 7.41503 0.034081 0.082408 0.032902
6.17676 2.51905 7.01976 0.147352 0.052428 -0.028592
1.42192 2.03408 2.35991 -0.060881 -0.026692 -0.083299
5.89194 8.21407 5.46216 -0.046538 -0.025857 0.025759
0.25164 9.48967 6.50420 -0.048351 -0.104083 0.146156
5.04096 9.02588 2.60948 -0.084520 -0.087487 0.030177
0.28449 6.92242 7.82177 -0.026533 0.061637 -0.004407
8.28382 5.94633 3.23151 0.141168 -0.037420 -0.050672
9.26272 1.26339 1.82337 -0.016724 -0.014675 -0.058944
6.02426 7.46201 9.38642 -0.007198 0.059503 0.180717
3.73525 5.96111 9.34883 0.199154 -0.087170 -0.165213
4.59027 4.62265 1.20628 0.340938 -0.050502 -0.322100
2.01173 0.92724 3.46271 0.110600 0.106025 0.064130
2.37465 1.65184 1.05488 -0.056152 -0.145221 0.064744
3.66044 3.15894 9.24093 -0.079903 -0.126643 -0.066372
5.59477 3.97320 6.55678 -0.042875 -0.200388 -0.022533
6.05633 8.20947 1.64385 -0.026020 0.002617 0.176832
6.19414 6.61234 5.63511 0.022522 0.060560 -0.034666
4.22937 0.42258 8.52364 -0.021104 0.066505 0.045294
5.11220 1.66580 0.74225 0.021795 -0.011809 0.118130
8.11300 7.55617 3.41795 0.024841 0.160216 0.129673
6.14448 2.36450 8.63507 -0.106113 -0.007313 0.021553
5.33916 1.29678 6.35338 -0.017752 0.076831 -0.049999
0.49811 6.63988 9.43997 -0.025940 0.009287 -0.056590
1.50901 1.40233 8.76138 -0.016702 0.123027 0.034599
5.49934 2.95744 3.03030 0.015385 0.018308 0.084828
8.80601 6.84613 7.66639 -0.011817 -0.033929 0.023213
1.03614 7.93834 1.48308 -0.051475 0.001599 -0.064987
7.73884 2.40572 6.59414 -0.021443 0.117448 -0.001884
9.34495 2.56500 8.70096 -0.062191 -0.017474 0.009959
6.82703 5.23648 2.88267 0.093722 0.007400 -0.044319
4.96940 8.36021 4.10949 -0.048586 0.022963 -0.002307
5.04281 8.69878 6.81506 -0.092252 -0.016193 -0.024665
9.81693 8.53647 5.27639 0.031965 0.043212 -0.085390
3.52864 8.88719 1.98318 0.037176 0.013387 0.041301
5.72161 0.33913 2.85152 -0.012361 0.028291 0.103413
0.82645 5.79180 6.72705 -0.017541 0.140925 -0.092761
9.93815 3.53275 6.25010 0.009286 -0.088460 0.001289
8.97891 5.44107 4.65765 -0.092196 -0.149328 -0.114101
9.72316 0.66241 0.33610 0.004470 -0.069870 0.045984
6.80252 10.02533 9.56781 -0.080299 -0.004150 -0.000630
9.30983 0.10361 3.22929 -0.079898 -0.093756 0.001890
1.62661 4.11071 0.09982 0.270978 0.171690 -0.163550
9.28939 10.00434 7.85932 0.001493 0.085792 -0.002852
4.07362 5.52613 3.65852 -0.242080 -0.016446 0.040567
7.22421 9.42676 5.31252 -0.026495 -0.053398 -0.044188
9.38525 5.64735 1.75693 -0.035041 -0.054805 -0.032899
8.60846 8.15185 0.44753 -0.025056 -0.007094 -0.022750
3.15109 10.12627 5.77375 0.130964 -0.009153 -0.056775
1.36247 4.54317 4.32796 0.025535 0.067289 0.299843
1.20979 8.34243 7.38515 -0.044682 -0.070872 0.000789
7.71240 2.03056 1.66280 -0.046445 -0.004302 0.036448
0.71185 0.86784 5.86927 -0.098194 -0.047832 0.112920
2.90507 2.75385 5.31618 0.015595 -0.102288 -0.005878
3.71639 5.08231 4.98543 0.065277 -0.069739 0.335110
2.63337 4.08753 4.91670 -0.077142 0.111965 -0.087317
9.02046 9.09801 0.35328 -0.081074 -0.079225 -0.048224
3.17570 9.25004 5.24615 -0.040143 0.016676 -0.056085
2.01677 7.99905 6.85755 0.061883 0.020640 0.030773
7.73228 2.74451 0.92063 0.002793 0.022694 0.037087
0.06183 1.63653 6.02977 -0.051955 0.117504 -0.059984
6.97246 9.71285 8.52977 -0.011886 -0.069495 -0.062803
9.36375 0.86853 4.03764 -0.015824 -0.079500 0.007291
1.18534 4.63845 9.40844 0.014022 0.083908 0.020076
8.42674 0.40790 7.49278 -0.039232 -0.024309 -0.036102
4.49787 6.53162 3.68610 -0.090646 -0.015117 0.005732
7.62128 9.63041 6.30672 0.017614 -0.028757 -0.022018
0.10894 5.09391 2.09471 -0.017761 -0.002226 0.109738
7.66481 0.48145 9.83997 -0.072780 -0.056811 -0.000397
0.20295 9.92832 3.20650 -0.037444 -0.049459 -0.068043
0.94160 4.17671 0.93552 0.106466 0.162151 0.192393
8.94503 9.16073 8.46771 0.039539 0.005209 -0.174369
3.19082 5.57471 2.98004 -0.076696 0.148727 0.077912
6.72771 0.17530 4.95679 0.041800 -0.014597 -0.038599
8.81263 5.00420 1.06615 0.117478 -0.066520 -0.049600
3.56100 5.84403 5.64077 -0.191612 0.205851 -0.050537
0.98345 3.87640 3.62426 0.048081 -0.123345 -0.021908
3.88233 2.66055 5.60582 -0.007639 0.028744 -0.042042
-----------------------------------------------------------------------------------
total drift: -0.008246 -0.005763 0.028851
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.5627723801 eV
energy without entropy= -629.5082273363 energy(sigma->0) = -629.54459070
d Force = 0.6516318E-01[ 0.327E-01, 0.976E-01] d Energy = 0.6495115E-01 0.212E-03
d Force = 0.1852383E+01[ 0.177E+01, 0.193E+01] d Ewald = 0.1851848E+01 0.534E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.064951 1 .order -0.065163 -0.097589 -0.032738
(g-gl).g = 0.189E+00 g.g = 0.196E+00 gl.gl = 0.508E+00
g(Force) = 0.196E+00 g(Stress)= 0.000E+00 ortho =-0.228E-02
gamma = 0.37111
trial = 0.50001
opt step = 0.76018 (harmonic = 0.75242) maximal distance =0.04097436
next E = -629.571260 (d E = -0.07344)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 1) ---------------------------------------
eigenvalue-minimisations : 3798
total energy-change (2. order) :-0.3118990E-02 (-0.3327069E+00)
number of electron 378.9999987 magnetization
augmentation part 18.6758022 magnetization
free energy = -0.629565900500E+03 energy without entropy= -0.629511346043E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 2) ---------------------------------------
eigenvalue-minimisations : 4443
total energy-change (2. order) :-0.6263288E-02 (-0.7787746E-02)
number of electron 378.9999987 magnetization
augmentation part 18.6776111 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9114
0.9114
free energy = -0.629572163788E+03 energy without entropy= -0.629517607604E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 3) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.7791672E-03 (-0.1872965E-03)
number of electron 378.9999987 magnetization
augmentation part 18.6769604 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4277
1.0201 1.8352
free energy = -0.629571384621E+03 energy without entropy= -0.629516827873E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 4) ---------------------------------------
eigenvalue-minimisations : 4425
total energy-change (2. order) : 0.2686608E-03 (-0.1669539E-03)
number of electron 378.9999987 magnetization
augmentation part 18.6759742 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2627
2.0006 0.8937 0.8937
free energy = -0.629571115960E+03 energy without entropy= -0.629516558210E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 5) ---------------------------------------
eigenvalue-minimisations : 4524
total energy-change (2. order) :-0.3977326E-05 (-0.3727493E-04)
number of electron 378.9999987 magnetization
augmentation part 18.6762869 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2195
2.2149 0.9406 0.9406 0.7819
free energy = -0.629571119938E+03 energy without entropy= -0.629516562615E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 6) ---------------------------------------
eigenvalue-minimisations : 4380
total energy-change (2. order) : 0.3186640E-05 (-0.1203107E-04)
number of electron 378.9999987 magnetization
augmentation part 18.6764295 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2446
2.2942 1.0577 1.0577 0.9068 0.9068
free energy = -0.629571116751E+03 energy without entropy= -0.629516559884E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 7) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) : 0.2974808E-05 (-0.1060004E-05)
number of electron 378.9999987 magnetization
augmentation part 18.6764295 magnetization
free energy = -0.629571113776E+03 energy without entropy= -0.629516556887E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
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6 -86.4069 7 -86.1836 8 -86.5994 9 -86.5650 10 -86.5920
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16 -86.4182 17 -86.1996 18 -86.8414 19 -86.0037 20 -86.7130
21 -85.8456 22 -87.0851 23 -86.5695 24 -86.6334 25 -86.3285
26 -73.1936 27 -73.4557 28 -72.7488 29 -72.7296 30 -72.5409
31 -72.4436 32 -73.0041 33 -72.7406 34 -73.0886 35 -72.9303
36 -72.7550 37 -72.5321 38 -72.6647 39 -73.1403 40 -72.4236
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46 -72.5921 47 -72.7293 48 -73.0281 49 -73.1069 50 -72.1989
51 -72.6413 52 -73.0467 53 -72.6147 54 -72.4747 55 -72.6773
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61 -50.6298 62 -49.8933 63 -50.1148 64 -64.8338 65 -65.0954
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86 -34.4149 87 -34.4147 88 -34.2683 89 -33.5530 90 -34.2086
91 -34.1304 92 -35.3371 93 -35.3655 94 -35.6012
E-fermi : 4.1970 XC(G=0): -9.0548 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.5000 0.0000 0.0000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4134.79051 -4042.42644 -3723.27982 413.20985 -205.82323 366.14676
Hartree 2669.20383 2585.67865 2851.30733 31.33102 -166.58046 141.07257
E(xc) -1641.90441 -1641.42663 -1642.03032 0.42555 -0.13165 0.91614
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n-local -106.44710 -102.67229 -100.78194 15.65631 0.95098 -0.02999
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Kinetic 6448.77890 6391.00260 6408.91431 -60.91684 -6.83711 -43.57981
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.1013573 4.1504526 2.5605211 -11.8820672 -1.7133433 -8.9401939
in kB 6.2655192 6.3405207 3.9116304 -18.1518737 -2.6174225 -13.6576631
external PRESSURE = 5.5058901 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
0.217E+02 -.980E+02 -.467E+01 -.270E-12 -.684E-13 0.924E-13 -.216E+02 0.980E+02 0.473E+01 -.172E-01 -.246E-01 -.134E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.11716 6.41107 8.60999 -0.012046 0.073443 -0.140080
7.96911 5.45552 8.32424 0.036177 -0.045343 -0.088112
3.46572 4.55583 0.01214 -0.059474 -0.225752 0.408670
2.14171 8.21273 2.70033 -0.082639 -0.025892 0.017435
6.90321 8.40825 0.26247 0.045369 -0.066532 -0.026086
6.23422 5.46913 6.82538 0.026334 0.044445 -0.157517
2.17580 1.19665 5.09243 -0.086097 0.161024 0.014538
5.32621 4.56007 2.71411 -0.118208 0.156990 -0.431883
5.46382 1.09198 9.43239 -0.022703 -0.127192 -0.210487
0.15671 4.93355 5.47197 0.202173 -0.089294 -0.117352
4.38527 0.06187 6.92055 0.183043 -0.043395 0.217646
2.23978 2.44610 9.78362 0.133001 -0.001751 -0.063496
10.05436 1.10436 8.93799 -0.013815 0.120260 0.025722
8.59274 8.89028 4.23150 -0.105259 -0.162961 -0.164086
6.03482 1.74001 2.08742 0.105733 -0.019253 0.126318
9.96192 7.09849 0.73057 -0.040012 -0.040554 -0.080099
8.78852 3.43727 7.41623 0.070782 0.098718 0.036364
6.17712 2.51703 7.02072 0.186019 0.156002 -0.091324
1.42036 2.03363 2.36030 -0.047322 -0.018784 -0.135398
5.89037 8.21591 5.46301 -0.002790 -0.119101 0.044623
0.25230 9.49042 6.50421 -0.051611 -0.151134 0.173144
5.04012 9.02615 2.61181 -0.127044 -0.173187 0.000452
0.28464 6.92312 7.82052 -0.047243 0.018713 0.021967
8.28240 5.94693 3.23263 0.187853 -0.180932 -0.139046
9.26179 1.26308 1.82460 0.011923 -0.022702 -0.129680
6.02054 7.46162 9.39157 0.009709 0.084108 0.189927
3.73412 5.95893 9.34462 0.246500 0.001100 -0.235376
4.59248 4.62252 1.20071 0.435640 -0.058706 -0.100770
2.00977 0.92753 3.46241 0.136941 0.101595 0.136830
2.37153 1.64888 1.05290 -0.053485 -0.140806 0.111008
3.66488 3.15481 9.23702 -0.163623 -0.102577 -0.024801
5.59314 3.97309 6.55536 -0.009420 -0.298434 0.005372
6.05845 8.21113 1.64622 -0.086841 0.023329 0.236891
6.19381 6.61308 5.63431 0.028895 0.063711 -0.013772
4.22725 0.42289 8.52356 0.013700 0.078359 0.047442
5.11332 1.66452 0.74215 -0.024562 0.017393 0.203649
8.11251 7.55126 3.41797 0.041972 0.402957 0.210684
6.14511 2.36395 8.63463 -0.110556 -0.030403 0.069314
5.33745 1.29690 6.35366 0.027098 0.100322 -0.071087
0.49776 6.64028 9.43764 -0.024092 0.011162 -0.002110
1.50573 1.40255 8.76038 0.077883 0.188513 0.084961
5.49886 2.95610 3.03335 0.018850 0.020137 0.054980
8.80662 6.84548 7.66685 -0.036836 -0.028522 0.005464
1.03613 7.93843 1.48191 -0.057520 0.005437 -0.073245
7.74155 2.40714 6.59590 -0.118998 0.083763 -0.020398
9.34363 2.56625 8.70337 -0.043675 -0.065567 0.017444
6.82644 5.23869 2.87557 0.099063 -0.006557 0.001105
4.96843 8.35915 4.11190 -0.080680 0.051879 -0.074300
5.04131 8.69800 6.81444 -0.118875 0.040920 0.012546
9.81751 8.53745 5.27564 0.059159 0.026747 -0.060715
3.52631 8.88845 1.98390 0.121805 0.020958 0.046936
5.71912 0.33719 2.85508 0.016430 0.138728 0.075805
0.82551 5.79234 6.72595 0.001732 0.162276 -0.084646
9.93971 3.53441 6.25014 -0.022202 -0.126649 0.045674
8.97829 5.43701 4.65569 -0.120396 -0.130706 -0.097477
9.72220 0.65954 0.33639 -0.004054 -0.058525 0.075198
6.80152 10.02281 9.56702 -0.110325 0.071266 0.007611
9.30919 0.10223 3.22785 -0.110641 -0.117160 0.023698
1.62876 4.11366 0.10230 0.494574 0.122587 -0.329433
9.28951 10.00497 7.85758 -0.016753 0.086746 0.009828
4.07410 5.52889 3.66154 -0.298214 -0.061649 -0.056512
7.22418 9.42546 5.31244 -0.018048 -0.029393 -0.054863
9.38570 5.64692 1.75744 -0.051671 -0.084780 -0.061790
8.60602 8.14936 0.44571 0.037905 0.040430 -0.013778
3.15317 10.12733 5.77313 0.077977 -0.022068 -0.091932
1.36139 4.54218 4.32617 0.150667 0.116716 0.438381
1.20976 8.34061 7.38602 -0.068014 0.027802 -0.032129
7.71339 2.03021 1.66139 -0.146022 -0.003685 0.063495
0.71083 0.86743 5.86961 -0.071931 -0.002261 0.089861
2.90563 2.75698 5.32008 0.002199 -0.253777 -0.032002
3.72103 5.08759 4.98826 -0.039277 -0.303957 0.262972
2.63694 4.08753 4.91696 -0.151526 0.260273 -0.103687
9.01799 9.09725 0.35156 -0.096502 -0.127153 -0.044528
3.17539 9.25079 5.24608 -0.039335 0.011007 -0.056428
2.01728 8.00050 6.85885 0.089995 0.000925 0.016634
7.73334 2.74684 0.92135 -0.000120 0.008940 0.047183
0.06072 1.63735 6.02868 -0.033011 0.096239 -0.059418
6.97177 9.71180 8.52890 -0.014073 -0.074227 -0.065453
9.36351 0.86617 4.03656 -0.015699 -0.070912 0.019236
1.19259 4.64042 9.40790 -0.018575 0.087000 0.035182
8.42531 0.40684 7.49240 -0.032207 -0.015859 -0.041008
4.49474 6.53381 3.68738 -0.054200 0.034035 -0.006124
7.62209 9.63108 6.30561 0.019959 -0.035098 -0.011341
0.10942 5.09391 2.09676 -0.025663 0.003748 0.107296
7.66311 0.47991 9.84043 -0.073705 -0.061677 -0.005477
0.20144 9.92713 3.20489 -0.011566 -0.057195 -0.071759
0.95562 4.18581 0.94123 -0.003378 0.168433 0.288230
8.94509 9.16124 8.46477 0.034844 -0.013083 -0.158805
3.18697 5.57538 2.98494 -0.019436 0.141718 0.091458
6.72922 0.17492 4.95677 0.043244 -0.014557 -0.044262
8.81520 5.00187 1.06374 0.139081 -0.032943 -0.009167
3.55586 5.84828 5.63635 -0.218737 0.334153 0.059967
0.98609 3.87383 3.62559 0.007857 -0.159440 -0.070974
3.88359 2.65946 5.60467 0.008615 0.037078 -0.024933
-----------------------------------------------------------------------------------
total drift: 0.010259 0.000431 0.039066
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.5711137764 eV
energy without entropy= -629.5165568873 energy(sigma->0) = -629.55292815
d Force = 0.8343400E-02[-0.348E-03, 0.170E-01] d Energy = 0.8341396E-02 0.200E-05
d Force = 0.9016203E+00[ 0.881E+00, 0.922E+00] d Ewald = 0.9015470E+00 0.734E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.4407767E-01 (-0.1026060E+01)
number of electron 378.9999993 magnetization
augmentation part 18.6727698 magnetization
free energy = -0.629615194423E+03 energy without entropy= -0.629560608037E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 2) ---------------------------------------
eigenvalue-minimisations : 4434
total energy-change (2. order) :-0.1797284E-01 (-0.2181349E-01)
number of electron 378.9999993 magnetization
augmentation part 18.6765643 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8684
0.8684
free energy = -0.629633167261E+03 energy without entropy= -0.629578566572E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 3) ---------------------------------------
eigenvalue-minimisations : 4497
total energy-change (2. order) : 0.1832536E-02 (-0.4604103E-03)
number of electron 378.9999993 magnetization
augmentation part 18.6748482 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3911
1.0438 1.7385
free energy = -0.629631334725E+03 energy without entropy= -0.629576733629E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 4) ---------------------------------------
eigenvalue-minimisations : 4425
total energy-change (2. order) : 0.7542654E-03 (-0.4120057E-03)
number of electron 378.9999993 magnetization
augmentation part 18.6731403 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2847
2.0105 0.9218 0.9218
free energy = -0.629630580459E+03 energy without entropy= -0.629575984453E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 5) ---------------------------------------
eigenvalue-minimisations : 4470
total energy-change (2. order) :-0.3990107E-04 (-0.9763851E-04)
number of electron 378.9999993 magnetization
augmentation part 18.6734130 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2590
2.2371 0.9844 0.9844 0.8299
free energy = -0.629630620360E+03 energy without entropy= -0.629576024074E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 6) ---------------------------------------
eigenvalue-minimisations : 4398
total energy-change (2. order) : 0.7781273E-05 (-0.2768500E-04)
number of electron 378.9999993 magnetization
augmentation part 18.6737985 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2535
2.2515 1.0422 1.0422 0.9656 0.9656
free energy = -0.629630612579E+03 energy without entropy= -0.629576015970E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 7) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) : 0.5303744E-05 (-0.2539866E-05)
number of electron 378.9999993 magnetization
augmentation part 18.6737985 magnetization
free energy = -0.629630607275E+03 energy without entropy= -0.629576010340E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
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6 -86.4127 7 -86.1652 8 -86.6304 9 -86.5656 10 -86.6055
11 -87.0515 12 -86.4176 13 -86.5433 14 -85.8884 15 -86.9496
16 -86.4322 17 -86.2019 18 -86.8231 19 -86.0097 20 -86.7042
21 -85.8420 22 -87.0670 23 -86.5679 24 -86.6426 25 -86.3203
26 -73.1998 27 -73.4408 28 -72.7759 29 -72.7145 30 -72.5481
31 -72.4513 32 -72.9852 33 -72.7265 34 -73.0870 35 -72.9426
36 -72.7450 37 -72.5436 38 -72.6516 39 -73.1233 40 -72.4324
41 -72.7810 42 -72.7807 43 -72.0894 44 -72.6243 45 -72.6326
46 -72.5916 47 -72.7338 48 -73.0238 49 -73.1182 50 -72.1854
51 -72.6507 52 -73.0175 53 -72.6262 54 -72.4738 55 -72.6957
56 -73.0309 57 -50.0339 58 -50.2064 59 -50.1105 60 -49.9625
61 -50.6616 62 -49.8794 63 -50.1281 64 -64.8350 65 -65.0694
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81 -34.4952 82 -34.0442 83 -34.4085 84 -34.3488 85 -34.4381
86 -34.4057 87 -34.3627 88 -34.2783 89 -33.6036 90 -34.1960
91 -34.1390 92 -35.3380 93 -35.3246 94 -35.5797
E-fermi : 4.1832 XC(G=0): -9.0551 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4130.77932 -4046.02424 -3724.44448 413.81239 -209.64290 366.70065
Hartree 2669.53541 2585.68365 2850.85182 31.56074 -169.91272 141.35289
E(xc) -1641.86807 -1641.34414 -1641.97658 0.41607 -0.13494 0.92114
Local -3802.89530 -3748.60757 -4354.70210 -409.08655 384.89585 -472.94225
n-local -105.89458 -102.93322 -100.62426 15.70265 0.99569 -0.14736
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Kinetic 6448.20679 6390.72826 6408.62778 -60.53622 -6.93307 -43.33613
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.5580533 3.3937172 1.9865500 -11.6129234 -1.7298618 -8.7091126
in kB 6.9631998 5.1844788 3.0347922 -17.7407109 -2.6426573 -13.3046473
external PRESSURE = 5.0608236 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
0.221E+02 -.986E+02 -.572E+01 -.782E-13 -.215E-12 -.178E-12 -.221E+02 0.986E+02 0.576E+01 -.964E-02 -.142E-01 -.467E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.11916 6.41547 8.60751 0.027749 0.056748 -0.170440
7.96780 5.45332 8.31950 0.034648 -0.015391 -0.059612
3.47284 4.55209 0.01037 0.007915 -0.139296 0.210998
2.13941 8.21203 2.69840 -0.078990 -0.012944 0.019744
6.90212 8.40716 0.26435 0.005055 -0.020886 0.079833
6.23345 5.46794 6.82144 -0.032864 -0.021824 -0.167840
2.17440 1.19798 5.09516 -0.059217 0.133803 0.029855
5.32539 4.56349 2.71430 -0.087296 0.010581 -0.452677
5.46154 1.09151 9.43177 -0.000750 -0.086507 -0.109904
0.15815 4.93465 5.47106 0.083137 -0.128542 -0.066074
4.38756 0.06326 6.92319 0.089702 -0.028772 0.100402
2.24431 2.44775 9.78372 0.024032 -0.124243 -0.060984
10.05298 1.10485 8.93999 -0.030360 0.119639 0.036333
8.59234 8.88558 4.22967 -0.084587 -0.015470 -0.050952
6.03372 1.73648 2.09030 0.116959 0.070415 0.187243
9.96160 7.09698 0.72825 -0.065821 -0.031638 -0.076887
8.79161 3.43969 7.41863 0.074210 0.062299 0.017612
6.18098 2.51690 7.02048 0.065070 0.097249 -0.044376
1.41726 2.03264 2.35844 -0.035905 -0.047059 -0.077716
5.88804 8.21645 5.46504 0.019797 -0.091081 -0.007272
0.25233 9.48879 6.50731 -0.067723 -0.088210 0.045530
5.03662 9.02344 2.61519 -0.052530 -0.037682 0.012303
0.28402 6.92446 7.81909 -0.072887 -0.030532 0.020450
8.28371 5.94457 3.23175 0.112903 -0.094226 -0.190914
9.26067 1.26222 1.82405 -0.026350 -0.052551 -0.098010
6.01533 7.46258 9.40243 -0.045510 -0.003742 0.099542
3.73690 5.95578 9.33429 0.198006 -0.094544 -0.154727
4.60351 4.62127 1.19082 0.453296 -0.047389 0.067710
2.00940 0.92978 3.46442 0.102554 0.131817 0.103250
2.36605 1.64205 1.05202 -0.030921 -0.068588 0.041672
3.66838 3.14697 9.23091 -0.152799 -0.016419 0.054209
5.59059 3.96758 6.55341 0.036397 -0.127773 0.026021
6.05997 8.21395 1.65390 -0.020948 -0.001705 0.133025
6.19384 6.61530 5.63291 0.042028 0.007190 -0.002971
4.22443 0.42475 8.52429 0.005328 0.052461 0.051819
5.11450 1.66296 0.74565 -0.057917 -0.013758 0.088819
8.11255 7.55136 3.42178 0.028406 0.153158 0.103011
6.14405 2.36261 8.63524 -0.080950 -0.026307 0.039012
5.33545 1.29887 6.35280 0.097075 0.101465 -0.034073
0.49682 6.64107 9.43423 -0.013349 -0.008287 0.068039
1.50238 1.40626 8.76044 0.124117 0.220882 0.117007
5.49849 2.95451 3.03876 0.010091 0.157135 -0.013954
8.80685 6.84403 7.66762 -0.065453 -0.009369 -0.018726
1.03509 7.93865 1.47889 -0.055685 0.002655 -0.075647
7.74334 2.41071 6.59807 -0.056318 0.063656 -0.038238
9.34094 2.56688 8.70718 -0.038382 -0.063561 0.020517
6.82737 5.24177 2.86531 0.046271 -0.019588 0.039737
4.96558 8.35853 4.11406 -0.094941 0.027082 -0.035203
5.03700 8.69762 6.81376 -0.088533 0.021079 0.069946
9.81942 8.53936 5.27345 0.069368 0.010474 -0.019272
3.52512 8.89066 1.98578 0.064657 -0.006776 0.027341
5.71580 0.33687 2.86160 -0.000044 0.098675 0.054675
0.82417 5.79603 6.72283 0.010987 0.147035 -0.089633
9.94156 3.53455 6.25101 -0.014056 -0.090981 0.047376
8.97523 5.42878 4.65109 -0.042961 -0.139911 -0.023802
9.72073 0.65432 0.33817 0.007935 -0.039006 0.015224
6.79808 10.02044 9.56602 -0.098877 0.051459 -0.033017
9.30628 0.09813 3.22620 -0.083115 -0.070052 -0.002732
1.64076 4.12014 0.09998 0.309934 0.062789 -0.013491
9.28940 10.00743 7.85523 -0.033495 0.078711 0.054852
4.06944 5.53177 3.66489 -0.150737 -0.092913 -0.077910
7.22382 9.42304 5.31134 -0.000910 -0.013117 -0.023550
9.38542 5.64476 1.75706 0.018271 -0.066183 -0.084037
8.60317 8.14648 0.44283 0.068988 -0.019283 0.009484
3.15759 10.12846 5.77058 0.032455 0.039503 -0.041949
1.36254 4.54284 4.33144 0.124142 -0.007815 0.178784
1.20851 8.33847 7.38671 -0.004499 0.085237 -0.052261
7.71220 2.02963 1.66047 -0.125314 0.007428 0.060055
0.70807 0.86679 5.87171 -0.027504 0.052855 0.061632
2.90649 2.75697 5.32516 -0.064969 -0.061526 -0.141275
3.72705 5.08978 4.99707 -0.101048 -0.234995 0.167882
2.63940 4.09221 4.91547 -0.087028 0.038548 0.096923
9.01268 9.09386 0.34826 -0.061828 -0.080751 -0.046640
3.17424 9.25206 5.24497 -0.029756 -0.016306 -0.062623
2.01962 8.00262 6.86105 0.060121 0.005842 0.035527
7.73487 2.75037 0.92325 -0.022876 -0.023473 0.074847
0.05852 1.64026 6.02604 -0.001853 0.033624 -0.051178
6.97052 9.70894 8.52646 -0.023781 -0.061649 -0.008586
9.36287 0.86149 4.03534 -0.017896 -0.074153 0.025093
1.20276 4.64483 9.40775 -0.045843 0.121741 0.002249
8.42266 0.40503 7.49111 -0.026226 0.004395 -0.053315
4.48924 6.53760 3.68913 -0.050026 0.016791 -0.008715
7.62361 9.63142 6.30381 0.013053 -0.048238 -0.025315
0.10967 5.09399 2.10167 -0.040865 0.016591 0.090169
7.65933 0.47658 9.84099 -0.060046 -0.043053 -0.009031
0.19905 9.92438 3.20127 -0.010746 -0.061690 -0.068883
0.97589 4.20203 0.95466 0.141551 0.128820 0.054128
8.94580 9.16175 8.45766 0.014724 -0.041941 -0.108543
3.18104 5.57888 2.99368 -0.060977 0.124816 0.053367
6.73218 0.17409 4.95594 0.032258 -0.010224 -0.053636
8.82142 4.99790 1.06008 0.122665 -0.036948 0.004983
3.54449 5.86043 5.63103 -0.230031 0.282671 0.044618
0.99005 3.86724 3.62624 0.081976 -0.019002 0.067155
3.88558 2.65854 5.60255 0.036467 0.030547 -0.003413
-----------------------------------------------------------------------------------
total drift: -0.010065 0.006227 0.039262
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.6306072753 eV
energy without entropy= -629.5760103397 energy(sigma->0) = -629.61240830
d Force = 0.5928287E-01[ 0.452E-01, 0.734E-01] d Energy = 0.5949350E-01-0.211E-03
d Force = 0.7511828E+00[ 0.776E+00, 0.727E+00] d Ewald = 0.7513234E+00-0.141E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.059493 1 .order -0.059283 -0.073397 -0.045169
(g-gl).g = 0.199E+00 g.g = 0.199E+00 gl.gl = 0.196E+00
g(Force) = 0.199E+00 g(Stress)= 0.000E+00 ortho =-0.134E-02
gamma = 1.01386
trial = 0.37196
opt step = 0.90849 (harmonic = 0.96716) maximal distance =0.04949916
next E = -629.663816 (d E = -0.09270)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.3882503E-02 (-0.2133850E+01)
number of electron 379.0000013 magnetization
augmentation part 18.6672585 magnetization
free energy = -0.629634495082E+03 energy without entropy= -0.629579854284E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 2) ---------------------------------------
eigenvalue-minimisations : 4452
total energy-change (2. order) :-0.3759135E-01 (-0.4570058E-01)
number of electron 379.0000013 magnetization
augmentation part 18.6742222 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8666
0.8666
free energy = -0.629672086437E+03 energy without entropy= -0.629617426145E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 3) ---------------------------------------
eigenvalue-minimisations : 4479
total energy-change (2. order) : 0.3843975E-02 (-0.9715152E-03)
number of electron 379.0000013 magnetization
augmentation part 18.6709662 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3804
1.0470 1.7139
free energy = -0.629668242462E+03 energy without entropy= -0.629613582557E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 4) ---------------------------------------
eigenvalue-minimisations : 4425
total energy-change (2. order) : 0.1578854E-02 (-0.8572410E-03)
number of electron 379.0000013 magnetization
augmentation part 18.6678073 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2832
2.0013 0.9242 0.9242
free energy = -0.629666663608E+03 energy without entropy= -0.629612011646E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 5) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) :-0.7554391E-04 (-0.2009719E-03)
number of electron 379.0000013 magnetization
augmentation part 18.6683219 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2602
2.2367 0.9880 0.9880 0.8279
free energy = -0.629666739152E+03 energy without entropy= -0.629612087062E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 6) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.1465331E-04 (-0.5817772E-04)
number of electron 379.0000013 magnetization
augmentation part 18.6689355 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2557
2.2531 1.0495 1.0495 0.9633 0.9633
free energy = -0.629666724498E+03 energy without entropy= -0.629612072164E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 7) ---------------------------------------
eigenvalue-minimisations : 4299
total energy-change (2. order) : 0.1104111E-04 (-0.5614276E-05)
number of electron 379.0000013 magnetization
augmentation part 18.6690842 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3390
2.5588 1.5916 0.9642 0.9642 1.1671 0.7880
free energy = -0.629666713457E+03 energy without entropy= -0.629612060609E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 8) ---------------------------------------
eigenvalue-minimisations : 3291
total energy-change (2. order) : 0.2541048E-05 (-0.2026965E-05)
number of electron 379.0000013 magnetization
augmentation part 18.6690842 magnetization
free energy = -0.629666710916E+03 energy without entropy= -0.629612057843E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -87.0072 2 -84.8876 3 -86.9170 4 -86.0394 5 -86.4986
6 -86.4213 7 -86.1368 8 -86.6763 9 -86.5641 10 -86.6268
11 -87.0395 12 -86.4384 13 -86.5421 14 -85.8589 15 -86.9212
16 -86.4543 17 -86.2056 18 -86.7952 19 -86.0179 20 -86.6892
21 -85.8365 22 -87.0392 23 -86.5677 24 -86.6576 25 -86.3072
26 -73.2092 27 -73.4207 28 -72.8140 29 -72.6921 30 -72.5579
31 -72.4636 32 -72.9578 33 -72.7054 34 -73.0843 35 -72.9572
36 -72.7299 37 -72.5609 38 -72.6318 39 -73.0964 40 -72.4473
41 -72.7667 42 -72.7341 43 -72.0967 44 -72.6416 45 -72.6397
46 -72.5905 47 -72.7415 48 -73.0153 49 -73.1317 50 -72.1653
51 -72.6645 52 -72.9722 53 -72.6451 54 -72.4729 55 -72.7236
56 -73.0231 57 -50.0286 58 -50.1870 59 -50.1395 60 -49.9586
61 -50.7079 62 -49.8580 63 -50.1487 64 -64.8375 65 -65.0308
66 -64.6298 67 -64.7078 68 -65.3848 69 -64.5432 70 -65.0053
71 -64.5715 72 -29.1625 73 -35.6862 74 -36.0711 75 -35.7322
76 -36.1193 77 -35.4959 78 -34.5366 79 -34.4636 80 -34.2413
81 -34.5007 82 -34.0678 83 -34.3875 84 -34.3610 85 -34.4314
86 -34.3904 87 -34.2919 88 -34.2919 89 -33.6800 90 -34.1741
91 -34.1548 92 -35.3304 93 -35.2689 94 -35.5463
E-fermi : 4.1631 XC(G=0): -9.0557 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
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160 0.1632 2.00000
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175 0.8547 2.00000
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177 0.9971 2.00000
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179 1.2505 2.00000
180 1.2835 2.00000
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185 2.0192 2.00000
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189 3.4823 2.00002
190 4.1718 0.92655
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195 6.8627 -0.00000
196 6.9700 -0.00000
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199 7.3750 -0.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -18.0652 2.00000
3 -17.9107 2.00000
4 -17.8088 2.00000
5 -17.7632 2.00000
6 -17.5823 2.00000
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55 -6.3079 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 -4124.83139 -4051.22145 -3726.36269 414.67521 -215.14010 367.52062
Hartree 2669.96299 2585.74556 2850.10247 31.91729 -174.63745 141.78912
E(xc) -1641.80220 -1641.21436 -1641.88539 0.40313 -0.14020 0.92844
Local -3808.53770 -3743.97562 -4352.76916 -410.51271 395.11895 -474.07507
n-local -105.03077 -103.22588 -100.38376 15.74422 1.04828 -0.32172
augment 90.83926 88.54732 86.87822 -3.48610 -0.97856 -1.22893
Kinetic 6447.29268 6390.32288 6408.19767 -59.97703 -7.04592 -43.00228
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.2705371 2.3561032 1.1550289 -11.2359897 -1.7749956 -8.3898180
in kB 8.0516397 3.5993474 1.7645027 -17.1648808 -2.7116069 -12.8168705
external PRESSURE = 4.4718299 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
-----------------------------------------------------------------------------------------------
0.201E+02 0.291E+02 0.561E+02 -.183E+02 -.314E+02 -.608E+02 -.173E+01 0.227E+01 0.451E+01 -.152E-02 -.583E-03 0.581E-03
0.343E+02 0.548E+02 -.948E+02 -.384E+02 -.586E+02 0.978E+02 0.414E+01 0.385E+01 -.304E+01 0.175E-02 0.114E-02 0.178E-03
0.595E+02 -.670E+02 -.277E+02 -.632E+02 0.653E+02 0.282E+02 0.382E+01 0.176E+01 -.543E+00 -.318E-02 0.230E-02 0.150E-02
0.274E+02 0.624E+02 -.771E+02 -.286E+02 -.649E+02 0.864E+02 0.112E+01 0.255E+01 -.932E+01 -.122E-02 -.350E-02 -.518E-03
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-----------------------------------------------------------------------------------------------
0.227E+02 -.995E+02 -.728E+01 0.213E-13 -.125E-12 0.355E-13 -.227E+02 0.995E+02 0.731E+01 -.285E-02 -.778E-02 0.120E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.12203 6.42180 8.60394 0.093172 0.030956 -0.202350
7.96590 5.45015 8.31266 0.031398 0.036404 -0.020476
3.48312 4.54668 0.00783 0.115642 -0.021435 -0.077448
2.13610 8.21101 2.69561 -0.072785 0.003994 0.026600
6.90054 8.40558 0.26706 -0.047516 0.053398 0.231354
6.23234 5.46623 6.81575 -0.114720 -0.104877 -0.193502
2.17239 1.19989 5.09910 -0.018513 0.095803 0.044250
5.32420 4.56843 2.71458 -0.046804 -0.191287 -0.487045
5.45826 1.09082 9.43087 0.033266 -0.028961 0.034362
0.16022 4.93623 5.46976 -0.087859 -0.183090 0.011599
4.39085 0.06527 6.92699 -0.044644 -0.008657 -0.070620
2.25084 2.45013 9.78387 -0.133294 -0.299275 -0.058611
10.05100 1.10555 8.94286 -0.056558 0.108969 0.049501
8.59177 8.87881 4.22704 -0.043499 0.229872 0.115930
6.03214 1.73138 2.09444 0.136048 0.186369 0.280476
9.96114 7.09481 0.72491 -0.101879 -0.017129 -0.077804
8.79606 3.44317 7.42209 0.072634 0.001151 -0.006317
6.18654 2.51672 7.02013 -0.113919 0.003191 0.015092
1.41278 2.03121 2.35576 -0.015677 -0.091078 0.007441
5.88467 8.21721 5.46797 0.047835 -0.048985 -0.080215
0.25237 9.48644 6.51180 -0.091071 0.008291 -0.134801
5.03158 9.01952 2.62007 0.057115 0.161892 0.039302
0.28312 6.92639 7.81704 -0.108049 -0.107018 0.015924
8.28560 5.94115 3.23049 0.002646 0.036151 -0.263500
9.25904 1.26097 1.82326 -0.086777 -0.099659 -0.053013
6.00781 7.46395 9.41809 -0.131586 -0.137001 -0.033465
3.74091 5.95125 9.31938 0.134343 -0.228418 -0.044956
4.61942 4.61946 1.17655 0.482989 -0.029849 0.306142
2.00886 0.93301 3.46734 0.053277 0.177537 0.055102
2.35814 1.63220 1.05074 0.003743 0.035730 -0.057324
3.67343 3.13566 9.22211 -0.139301 0.104364 0.164626
5.58692 3.95963 6.55058 0.100825 0.113592 0.051487
6.06216 8.21802 1.66498 0.071902 -0.039345 -0.013517
6.19389 6.61849 5.63088 0.061156 -0.076761 0.012650
4.22036 0.42742 8.52534 -0.008344 0.015233 0.060500
5.11621 1.66072 0.75070 -0.107493 -0.057096 -0.075979
8.11261 7.55152 3.42727 0.005849 -0.215046 -0.056369
6.14252 2.36067 8.63612 -0.037502 -0.020060 -0.004865
5.33258 1.30173 6.35156 0.197931 0.103708 0.019825
0.49546 6.64221 9.42932 0.001797 -0.037767 0.168887
1.49754 1.41161 8.76054 0.193244 0.271052 0.165030
5.49797 2.95223 3.04655 -0.003072 0.346868 -0.113173
8.80718 6.84193 7.66873 -0.106018 0.016461 -0.052425
1.03358 7.93898 1.47455 -0.053981 -0.003446 -0.080702
7.74593 2.41586 6.60121 0.036870 0.036841 -0.063217
9.33706 2.56780 8.71268 -0.031307 -0.059818 0.025950
6.82871 5.24621 2.85051 -0.027362 -0.039797 0.099505
4.96147 8.35765 4.11718 -0.116779 -0.010789 0.020370
5.03077 8.69706 6.81279 -0.046730 -0.006471 0.153365
9.82217 8.54211 5.27030 0.082652 -0.015123 0.040618
3.52341 8.89384 1.98848 -0.018751 -0.046324 -0.000268
5.71102 0.33641 2.87100 -0.023792 0.042935 0.026724
0.82223 5.80136 6.71835 0.023532 0.124695 -0.097334
9.94423 3.53474 6.25226 -0.001934 -0.039602 0.051152
8.97081 5.41690 4.64447 0.065702 -0.155102 0.082752
9.71861 0.64680 0.34073 0.025822 -0.009845 -0.070288
6.79312 10.01702 9.56457 -0.081681 0.028152 -0.088636
9.30209 0.09222 3.22382 -0.050292 -0.007183 -0.041318
1.65806 4.12949 0.09663 0.067297 -0.016551 0.441756
9.28923 10.01099 7.85185 -0.060863 0.068390 0.122811
4.06273 5.53593 3.66974 0.059739 -0.139196 -0.112648
7.22329 9.41956 5.30975 0.022091 0.008277 0.022519
9.38501 5.64165 1.75653 0.117961 -0.041661 -0.118120
8.59905 8.14233 0.43866 0.114070 -0.108352 0.041685
3.16395 10.13010 5.76691 -0.032737 0.127671 0.028849
1.36420 4.54379 4.33903 0.099483 -0.174098 -0.183676
1.20669 8.33538 7.38771 0.089645 0.168191 -0.080583
7.71048 2.02879 1.65915 -0.094987 0.025288 0.054661
0.70407 0.86586 5.87474 0.033183 0.132992 0.022316
2.90774 2.75695 5.33249 -0.156563 0.204337 -0.293862
3.73574 5.09295 5.00978 -0.209178 -0.097897 0.053439
2.64294 4.09894 4.91332 -0.002722 -0.271270 0.382070
9.00502 9.08898 0.34351 -0.012203 -0.013349 -0.049747
3.17257 9.25390 5.24336 -0.016244 -0.054245 -0.070449
2.02300 8.00567 6.86421 0.015622 0.013518 0.063482
7.73708 2.75547 0.92597 -0.056205 -0.071678 0.114943
0.05535 1.64446 6.02222 0.042935 -0.057878 -0.038462
6.96872 9.70483 8.52294 -0.038317 -0.043684 0.071936
9.36195 0.85473 4.03358 -0.021507 -0.079289 0.033872
1.21743 4.65120 9.40753 -0.085549 0.172625 -0.046806
8.41884 0.40241 7.48925 -0.016981 0.032482 -0.070647
4.48130 6.54308 3.69166 -0.044257 -0.006752 -0.011798
7.62582 9.63192 6.30120 0.002831 -0.067676 -0.045477
0.11002 5.09410 2.10875 -0.063525 0.034187 0.064105
7.65387 0.47177 9.84180 -0.040359 -0.016246 -0.013742
0.19560 9.92042 3.19605 -0.009810 -0.068398 -0.064576
1.00512 4.22543 0.97404 0.334735 0.065880 -0.281682
8.94682 9.16249 8.44740 -0.014499 -0.083830 -0.035988
3.17249 5.58394 3.00629 -0.121437 0.100670 0.000942
6.73646 0.17290 4.95475 0.016297 -0.005018 -0.067184
8.83040 4.99217 1.05480 0.100539 -0.041573 0.027346
3.52808 5.87797 5.62334 -0.232191 0.175656 0.004331
0.99577 3.85774 3.62718 0.178199 0.171123 0.251932
3.88845 2.65721 5.59950 0.073605 0.020037 0.025474
-----------------------------------------------------------------------------------
total drift: -0.027272 0.022688 0.031501
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.6667109161 eV
energy without entropy= -629.6120578427 energy(sigma->0) = -629.64849322
d Force = 0.3587479E-01[ 0.660E-02, 0.652E-01] d Energy = 0.3610364E-01-0.229E-03
d Force = 0.1167014E+01[ 0.122E+01, 0.112E+01] d Ewald = 0.1167523E+01-0.509E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.3963083E-01 (-0.1503759E+01)
number of electron 379.0000065 magnetization
augmentation part 18.6680920 magnetization
free energy = -0.629706344288E+03 energy without entropy= -0.629651642321E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 2) ---------------------------------------
eigenvalue-minimisations : 4470
total energy-change (2. order) :-0.2851118E-01 (-0.3415375E-01)
number of electron 379.0000065 magnetization
augmentation part 18.6731494 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8701
0.8701
free energy = -0.629734855470E+03 energy without entropy= -0.629680144207E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 3) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.2746622E-02 (-0.6951307E-03)
number of electron 379.0000065 magnetization
augmentation part 18.6705318 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4072
1.0339 1.7806
free energy = -0.629732108848E+03 energy without entropy= -0.629677397762E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 4) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.1005595E-02 (-0.6429214E-03)
number of electron 379.0000065 magnetization
augmentation part 18.6683443 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2681
1.9765 0.9139 0.9139
free energy = -0.629731103254E+03 energy without entropy= -0.629676398521E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 5) ---------------------------------------
eigenvalue-minimisations : 4461
total energy-change (2. order) :-0.3557459E-04 (-0.1316118E-03)
number of electron 379.0000065 magnetization
augmentation part 18.6688114 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2940
2.2915 0.8484 1.0181 1.0181
free energy = -0.629731138828E+03 energy without entropy= -0.629676434881E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 6) ---------------------------------------
eigenvalue-minimisations : 4371
total energy-change (2. order) :-0.5151735E-05 (-0.4702709E-04)
number of electron 379.0000065 magnetization
augmentation part 18.6690943 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2638
2.2620 1.0505 1.0505 0.9780 0.9780
free energy = -0.629731143980E+03 energy without entropy= -0.629676440393E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 7) ---------------------------------------
eigenvalue-minimisations : 4173
total energy-change (2. order) : 0.8420579E-05 (-0.4923691E-05)
number of electron 379.0000065 magnetization
augmentation part 18.6690943 magnetization
free energy = -0.629731135559E+03 energy without entropy= -0.629676432077E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.9838 2 -84.8761 3 -86.9273 4 -86.0459 5 -86.5106
6 -86.4153 7 -86.1361 8 -86.6411 9 -86.5424 10 -86.6214
11 -87.0504 12 -86.4264 13 -86.5673 14 -85.8761 15 -86.9395
16 -86.4425 17 -86.2084 18 -86.7783 19 -86.0130 20 -86.7107
21 -85.8376 22 -87.0511 23 -86.5818 24 -86.6408 25 -86.3182
26 -73.1965 27 -73.4001 28 -72.8495 29 -72.6866 30 -72.5490
31 -72.4622 32 -72.9571 33 -72.7239 34 -73.0859 35 -72.9577
36 -72.6870 37 -72.5567 38 -72.6154 39 -73.1006 40 -72.4573
41 -72.7945 42 -72.7344 43 -72.1125 44 -72.6285 45 -72.6272
46 -72.6132 47 -72.6947 48 -73.0285 49 -73.1453 50 -72.1787
51 -72.6662 52 -72.9909 53 -72.6495 54 -72.4883 55 -72.6974
56 -73.0418 57 -50.0309 58 -50.2040 59 -50.1297 60 -49.9668
61 -50.6950 62 -49.8841 63 -50.1402 64 -64.8470 65 -65.0295
66 -64.6122 67 -64.7069 68 -65.4002 69 -64.5429 70 -65.0094
71 -64.5661 72 -29.1304 73 -35.7023 74 -36.0350 75 -35.7404
76 -36.1420 77 -35.5120 78 -34.5412 79 -34.4789 80 -34.1670
81 -34.5072 82 -34.0275 83 -34.4249 84 -34.3682 85 -34.4335
86 -34.3972 87 -34.3233 88 -34.3048 89 -33.6706 90 -34.1968
91 -34.1669 92 -35.2429 93 -35.2973 94 -35.4883
E-fermi : 4.1721 XC(G=0): -9.0558 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -18.0705 2.00000
3 -17.9153 2.00000
4 -17.7833 2.00000
5 -17.7294 2.00000
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63 -5.2604 2.00000
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100 -2.6353 2.00000
101 -2.6068 2.00000
102 -2.5450 2.00000
103 -2.4664 2.00000
104 -2.3640 2.00000
105 -2.3234 2.00000
106 -2.2879 2.00000
107 -2.2431 2.00000
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111 -1.9962 2.00000
112 -1.9406 2.00000
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116 -1.7118 2.00000
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122 -1.4761 2.00000
123 -1.4066 2.00000
124 -1.3269 2.00000
125 -1.2968 2.00000
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127 -1.1932 2.00000
128 -1.1726 2.00000
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147 -0.4210 2.00000
148 -0.4043 2.00000
149 -0.3759 2.00000
150 -0.3704 2.00000
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152 -0.2193 2.00000
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154 -0.1233 2.00000
155 -0.1030 2.00000
156 -0.0696 2.00000
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158 -0.0209 2.00000
159 0.1043 2.00000
160 0.1631 2.00000
161 0.1803 2.00000
162 0.2245 2.00000
163 0.2719 2.00000
164 0.3140 2.00000
165 0.3379 2.00000
166 0.4223 2.00000
167 0.4252 2.00000
168 0.4923 2.00000
169 0.5433 2.00000
170 0.5907 2.00000
171 0.6753 2.00000
172 0.6972 2.00000
173 0.7449 2.00000
174 0.7924 2.00000
175 0.8551 2.00000
176 0.9575 2.00000
177 0.9987 2.00000
178 1.1521 2.00000
179 1.2478 2.00000
180 1.2871 2.00000
181 1.4245 2.00000
182 1.5966 2.00000
183 1.7357 2.00000
184 1.7682 2.00000
185 2.0169 2.00000
186 2.3810 2.00000
187 2.5885 2.00000
188 3.0496 2.00000
189 3.4973 2.00002
190 4.1804 0.92906
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194 6.6846 -0.00000
195 6.8663 -0.00000
196 6.9847 -0.00000
197 7.0596 -0.00000
198 7.2501 -0.00000
199 7.3850 -0.00000
200 7.5688 -0.00000
201 7.8931 -0.00000
202 8.0011 -0.00000
203 8.0820 -0.00000
204 8.1713 -0.00000
205 8.2738 -0.00000
206 8.3028 -0.00000
207 8.3629 -0.00000
208 8.3855 -0.00000
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211 8.7524 -0.00000
212 8.7992 -0.00000
213 8.8278 -0.00000
214 8.8832 -0.00000
215 8.9149 -0.00000
216 8.9808 -0.00000
217 9.0740 -0.00000
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219 9.1497 -0.00000
220 9.2500 -0.00000
221 9.2833 -0.00000
222 9.3742 -0.00000
223 9.4299 -0.00000
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233 10.0617 0.00000
234 10.1334 0.00000
235 10.1835 0.00000
236 10.2455 0.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -18.0717 2.00000
3 -17.9097 2.00000
4 -17.8232 2.00000
5 -17.7496 2.00000
6 -17.5874 2.00000
7 -17.5320 2.00000
8 -17.4372 2.00000
9 -17.2990 2.00000
10 -17.2102 2.00000
11 -17.1746 2.00000
12 -17.1056 2.00000
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22 -16.5132 2.00000
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25 -16.3565 2.00000
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27 -16.2858 2.00000
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29 -16.2126 2.00000
30 -16.1448 2.00000
31 -15.8140 2.00000
32 -14.1247 2.00000
33 -13.5674 2.00000
34 -13.2560 2.00000
35 -13.0318 2.00000
36 -13.0149 2.00000
37 -12.8536 2.00000
38 -12.5933 2.00000
39 -12.5213 2.00000
40 -10.0683 2.00000
41 -10.0131 2.00000
42 -9.6015 2.00000
43 -9.5119 2.00000
44 -9.2929 2.00000
45 -9.2204 2.00000
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53 -6.5458 2.00000
54 -6.4434 2.00000
55 -6.3114 2.00000
56 -6.1979 2.00000
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60 -5.5705 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 -4129.95093 -4043.78044 -3728.71703 415.69553 -221.26493 366.32841
Hartree 2668.15912 2589.02660 2848.37034 33.69401 -178.19606 141.53735
E(xc) -1641.78288 -1641.20207 -1641.89785 0.39476 -0.15189 0.94098
Local -3801.86836 -3753.76820 -4349.40435 -413.66133 404.47135 -472.81274
n-local -105.34253 -103.07077 -100.22362 15.69485 1.01682 -0.51526
augment 90.89097 88.55842 86.88868 -3.47418 -0.95907 -1.19070
Kinetic 6447.44774 6389.71766 6408.33433 -59.35310 -6.80043 -42.73778
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.9307899 2.8588647 0.7281569 -11.0094533 -1.8842200 -8.4497418
in kB 7.5326182 4.3674009 1.1123832 -16.8188080 -2.8784657 -12.9084143
external PRESSURE = 4.3374674 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
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0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.199E+02 0.283E+02 0.568E+02 -.180E+02 -.305E+02 -.614E+02 -.180E+01 0.221E+01 0.437E+01 -.516E-03 0.367E-02 -.470E-05
0.345E+02 0.545E+02 -.947E+02 -.386E+02 -.583E+02 0.977E+02 0.407E+01 0.386E+01 -.304E+01 0.166E-02 0.146E-02 -.888E-03
0.577E+02 -.673E+02 -.296E+02 -.619E+02 0.656E+02 0.298E+02 0.444E+01 0.174E+01 -.256E+00 -.448E-02 -.429E-03 -.281E-04
0.274E+02 0.624E+02 -.767E+02 -.287E+02 -.650E+02 0.860E+02 0.115E+01 0.256E+01 -.936E+01 -.813E-03 0.237E-02 0.639E-03
-.265E+02 0.151E+02 0.147E+02 0.267E+02 -.940E+01 -.161E+02 -.230E+00 -.563E+01 0.149E+01 0.812E-03 0.334E-02 0.532E-03
-.114E+02 -.125E+02 -.657E+02 0.179E+02 0.131E+02 0.722E+02 -.654E+01 -.648E+00 -.657E+01 0.127E-02 0.222E-02 0.428E-03
0.766E+01 -.224E+02 0.780E+00 -.908E+01 0.210E+02 0.203E+01 0.142E+01 0.153E+01 -.280E+01 -.235E-02 -.338E-02 -.415E-03
0.132E+02 -.328E+02 -.831E+01 -.184E+02 0.343E+02 0.130E+02 0.529E+01 -.144E+01 -.482E+01 -.550E-03 -.147E-02 -.424E-03
-.302E+01 0.553E+02 -.243E+02 0.100E+02 -.579E+02 0.252E+02 -.697E+01 0.260E+01 -.761E+00 0.702E-03 -.272E-02 0.678E-03
-.223E+02 -.288E+02 0.495E+02 0.258E+02 0.239E+02 -.515E+02 -.356E+01 0.478E+01 0.195E+01 0.161E-02 0.108E-02 0.529E-03
0.624E+02 0.358E+02 -.143E+02 -.636E+02 -.360E+02 0.107E+02 0.112E+01 0.263E+00 0.346E+01 -.457E-03 -.134E-02 -.949E-03
0.470E+02 -.386E+02 0.477E+01 -.503E+02 0.434E+02 -.134E+01 0.318E+01 -.484E+01 -.324E+01 -.192E-02 -.461E-02 -.231E-03
-.870E+01 0.420E+02 0.719E+01 0.620E+01 -.429E+02 -.103E+02 0.254E+01 0.894E+00 0.311E+01 0.568E-03 -.281E-02 -.573E-03
-.994E+01 -.565E+02 0.345E+02 0.843E+01 0.599E+02 -.317E+02 0.152E+01 -.328E+01 -.266E+01 -.196E-03 0.324E-02 0.336E-03
-.694E+02 -.306E+02 -.313E+02 0.677E+02 0.307E+02 0.295E+02 0.155E+01 0.112E+00 0.181E+01 0.182E-02 -.410E-02 -.138E-03
-.502E+01 0.548E+02 -.349E+02 0.162E+01 -.565E+02 0.368E+02 0.336E+01 0.173E+01 -.186E+01 0.770E-03 0.393E-02 0.223E-03
0.214E+02 -.102E+03 -.519E+02 -.214E+02 0.105E+03 0.513E+02 -.233E-01 -.333E+01 0.581E+00 0.994E-03 -.318E-02 -.525E-03
-.306E+01 -.353E+02 0.371E+02 0.555E+01 0.348E+02 -.347E+02 -.251E+01 0.489E+00 -.230E+01 0.169E-02 -.503E-02 -.284E-03
0.928E+02 -.108E+03 -.204E+02 -.942E+02 0.111E+03 0.210E+02 0.140E+01 -.304E+01 -.591E+00 -.580E-03 -.337E-02 0.436E-03
-.247E+02 0.618E+01 -.236E+02 0.286E+02 -.147E+01 0.227E+02 -.392E+01 -.476E+01 0.852E+00 0.227E-02 0.457E-02 -.116E-03
-.313E+02 -.524E+01 -.124E+02 0.279E+02 0.644E+01 0.165E+02 0.339E+01 -.108E+01 -.420E+01 -.124E-02 0.546E-03 -.713E-03
0.502E+02 0.806E+01 0.261E+02 -.494E+02 -.946E+01 -.268E+02 -.811E+00 0.156E+01 0.662E+00 0.180E-03 0.184E-02 0.159E-03
-.651E+02 -.985E+01 -.216E+02 0.627E+02 0.114E+02 0.205E+02 0.241E+01 -.155E+01 0.113E+01 0.415E-03 0.329E-02 -.139E-02
-.487E+02 0.690E+02 0.580E+02 0.531E+02 -.670E+02 -.622E+02 -.444E+01 -.207E+01 0.397E+01 0.191E-02 0.453E-02 0.371E-03
-.291E+02 -.762E+02 -.741E+02 0.294E+02 0.739E+02 0.775E+02 -.451E+00 0.225E+01 -.338E+01 -.215E-03 -.362E-02 0.994E-03
0.355E+02 0.578E+02 0.145E+02 -.337E+02 -.526E+02 -.149E+02 -.186E+01 -.525E+01 0.421E+00 -.574E-02 0.455E-02 0.503E-02
0.950E+02 -.109E+03 0.286E+02 -.117E+03 0.124E+03 -.302E+02 0.223E+02 -.153E+02 0.158E+01 0.155E-02 -.104E-02 -.784E-02
-.153E+02 -.767E+02 0.140E+02 0.252E+02 0.790E+02 -.180E+02 -.968E+01 -.232E+01 0.387E+01 0.153E-01 -.358E-02 0.633E-02
0.744E+01 0.426E+02 0.517E+02 0.996E+00 -.633E+02 -.617E+02 -.840E+01 0.209E+02 0.999E+01 -.222E-02 0.569E-03 0.193E-02
0.131E+00 0.611E+02 -.560E+02 0.183E+02 -.838E+02 0.604E+02 -.184E+02 0.227E+02 -.448E+01 -.601E-02 -.732E-02 -.284E-02
-.838E+01 -.686E+02 0.104E+03 0.329E+02 0.601E+02 -.126E+03 -.246E+02 0.860E+01 0.229E+02 -.510E-02 -.905E-02 0.259E-03
0.631E+02 -.722E+02 0.358E+02 -.872E+02 0.738E+02 -.499E+02 0.241E+02 -.148E+01 0.142E+02 0.248E-02 -.456E-02 0.699E-03
0.995E+01 0.104E+03 0.296E+02 -.469E+01 -.124E+03 -.223E+02 -.523E+01 0.198E+02 -.723E+01 0.441E-02 0.729E-02 0.490E-02
-.932E+01 0.685E+02 -.789E+01 0.153E+02 -.780E+02 -.106E+02 -.587E+01 0.947E+01 0.184E+02 0.260E-02 0.702E-02 0.211E-02
0.147E+03 0.118E+03 -.737E+02 -.171E+03 -.124E+03 0.878E+02 0.245E+02 0.573E+01 -.142E+02 -.242E-02 -.102E-02 0.275E-02
0.574E+02 -.200E+02 -.358E+02 -.817E+02 0.303E+02 0.397E+02 0.243E+02 -.104E+02 -.381E+01 -.256E-02 -.735E-02 -.417E-03
-.311E+02 -.227E+01 0.596E+02 0.184E+02 0.753E+01 -.718E+02 0.127E+02 -.538E+01 0.122E+02 0.109E-02 0.510E-02 0.151E-02
-.787E+02 -.132E+03 -.890E+02 0.895E+02 0.151E+03 0.106E+03 -.109E+02 -.198E+02 -.176E+02 0.127E-03 -.779E-02 -.178E-03
-.103E+02 -.155E+02 0.127E+03 0.990E+01 0.133E+02 -.152E+03 0.512E+00 0.213E+01 0.244E+02 0.512E-02 -.930E-03 -.183E-02
-.104E+03 0.566E+02 -.555E+02 0.120E+03 -.677E+02 0.605E+02 -.164E+02 0.110E+02 -.498E+01 -.852E-03 0.523E-02 0.197E-02
-.545E+02 0.526E+02 0.628E+02 0.692E+02 -.671E+02 -.861E+02 -.148E+02 0.145E+02 0.232E+02 0.441E-02 0.517E-02 0.453E-02
-.880E+01 -.404E+01 -.109E+03 0.144E+01 -.194E+01 0.133E+03 0.740E+01 0.615E+01 -.247E+02 0.815E-04 -.149E-02 -.373E-03
0.909E+02 -.152E+02 -.720E+01 -.110E+03 0.329E+02 -.474E+01 0.186E+02 -.176E+02 0.119E+02 0.253E-03 0.547E-02 -.188E-02
-.720E+02 0.673E+01 -.281E+01 0.763E+02 0.293E+01 -.377E+01 -.426E+01 -.966E+01 0.654E+01 -.184E-02 0.472E-02 -.157E-02
-.532E+02 0.319E+02 0.146E+03 0.674E+02 -.488E+02 -.167E+03 -.142E+02 0.169E+02 0.218E+02 0.413E-02 -.594E-02 -.611E-03
0.107E+02 -.123E+03 -.114E+03 -.146E+02 0.135E+03 0.133E+03 0.394E+01 -.123E+02 -.188E+02 -.245E-03 -.757E-02 0.175E-02
-.385E+02 0.493E+02 0.605E+02 0.395E+02 -.494E+02 -.652E+02 -.106E+01 -.127E-01 0.476E+01 0.234E-02 0.316E-02 -.636E-02
0.118E+03 0.590E+02 -.702E+01 -.136E+03 -.681E+02 0.102E+02 0.176E+02 0.915E+01 -.308E+01 -.321E-02 0.590E-02 0.136E-02
0.641E+02 0.120E+03 -.107E+03 -.671E+02 -.138E+03 0.127E+03 0.297E+01 0.174E+02 -.202E+02 -.304E-02 0.389E-02 0.139E-02
-.874E+02 0.745E+02 0.509E+02 0.998E+02 -.970E+02 -.528E+02 -.124E+02 0.224E+02 0.188E+01 0.217E-02 0.547E-02 0.376E-03
0.107E+03 0.388E+02 0.115E+03 -.116E+03 -.314E+02 -.138E+03 0.876E+01 -.747E+01 0.227E+02 -.177E-02 0.319E-02 0.174E-02
-.276E+02 -.467E+02 -.737E+02 0.332E+02 0.470E+02 0.941E+02 -.553E+01 -.146E+00 -.204E+02 0.115E-02 -.300E-02 0.647E-02
-.152E+03 0.224E+01 -.164E+02 0.173E+03 -.647E+01 0.184E+02 -.215E+02 0.427E+01 -.220E+01 0.156E-04 0.726E-02 -.390E-02
-.474E+02 0.509E+02 0.451E+02 0.612E+02 -.723E+02 -.522E+02 -.138E+02 0.213E+02 0.719E+01 0.254E-02 -.485E-02 0.206E-02
0.957E+01 0.529E+02 0.281E+02 -.224E+02 -.538E+02 -.179E+02 0.129E+02 0.790E+00 -.102E+02 0.242E-02 -.288E-02 0.712E-04
-.405E+02 0.381E+02 -.668E+02 0.438E+02 -.554E+02 0.694E+02 -.333E+01 0.174E+02 -.266E+01 -.400E-03 -.568E-02 0.114E-02
-.632E+01 0.268E+02 -.525E+01 0.317E+01 -.274E+02 0.806E+01 0.315E+01 0.617E+00 -.281E+01 -.612E-03 -.417E-03 -.131E-02
0.117E+02 -.272E+02 0.229E+02 -.164E+02 0.242E+02 -.259E+02 0.472E+01 0.299E+01 0.295E+01 -.217E-02 -.228E-02 -.918E-05
0.631E+02 -.621E+02 -.430E+02 -.635E+02 0.610E+02 0.436E+02 0.467E+00 0.103E+01 -.521E+00 0.430E-02 0.852E-03 0.421E-02
0.331E+01 0.261E+02 -.121E+01 -.761E+00 -.270E+02 -.269E+00 -.258E+01 0.921E+00 0.155E+01 -.835E-03 0.255E-03 -.181E-02
0.390E+02 -.369E+02 0.721E+02 -.374E+02 0.373E+02 -.758E+02 -.148E+01 -.611E+00 0.355E+01 -.348E-02 0.388E-02 -.169E-02
-.324E+02 -.351E+02 -.516E+01 0.337E+02 0.339E+02 0.327E+01 -.125E+01 0.132E+01 0.190E+01 0.260E-02 0.120E-02 -.522E-03
-.269E+02 0.569E+02 0.198E+02 0.259E+02 -.540E+02 -.190E+02 0.112E+01 -.289E+01 -.951E+00 0.194E-02 0.132E-02 -.431E-03
-.144E+02 0.517E+02 -.775E+01 0.115E+02 -.607E+02 0.894E+01 0.292E+01 0.894E+01 -.116E+01 0.183E-02 0.110E-02 0.253E-03
0.536E+02 0.513E+02 0.690E+01 -.562E+02 -.465E+02 -.325E+01 0.252E+01 -.476E+01 -.368E+01 -.133E-03 0.994E-03 -.622E-05
0.165E+02 -.592E+02 0.118E+03 -.113E+02 0.737E+02 -.124E+03 -.509E+01 -.146E+02 0.658E+01 0.619E-03 -.247E-02 0.605E-03
-.118E+03 -.285E+01 -.655E+02 0.119E+03 0.132E+02 0.820E+02 -.145E+01 -.102E+02 -.165E+02 0.152E-03 0.457E-02 -.221E-02
-.779E+02 -.814E+02 -.492E+02 0.782E+02 0.770E+02 0.576E+02 -.291E+00 0.435E+01 -.829E+01 -.127E-03 -.569E-02 0.156E-02
0.178E+02 -.200E+02 0.223E+02 -.146E+02 0.160E+02 -.223E+02 -.308E+01 0.400E+01 -.351E-02 -.301E-02 -.780E-03 0.608E-03
0.149E+02 -.482E+01 -.240E+02 -.225E+02 0.641E+01 0.262E+02 0.777E+01 -.164E+01 -.238E+01 -.662E-02 -.255E-03 -.155E-02
0.104E+02 -.377E+02 -.748E+02 0.470E+01 0.237E+02 0.853E+02 -.153E+02 0.142E+02 -.105E+02 -.371E-02 0.247E-02 0.336E-02
0.132E+02 -.179E+02 0.190E+01 -.128E+02 0.184E+02 -.164E+01 -.414E+00 -.578E+00 0.287E-01 -.350E-02 -.119E-02 -.802E-04
-.258E+02 -.361E+02 0.365E+00 0.285E+02 0.422E+02 -.100E+01 -.267E+01 -.619E+01 0.584E+00 0.349E-03 0.758E-03 0.226E-03
0.172E+02 0.633E+02 0.312E+02 -.172E+02 -.692E+02 -.348E+02 -.473E-01 0.601E+01 0.364E+01 -.265E-03 -.216E-04 -.281E-04
-.616E+02 0.259E+02 0.248E+02 0.673E+02 -.280E+02 -.282E+02 -.567E+01 0.214E+01 0.346E+01 -.356E-03 0.820E-03 -.309E-03
-.148E+02 -.614E+02 0.359E+02 0.150E+02 0.663E+02 -.407E+02 -.253E+00 -.487E+01 0.487E+01 0.376E-03 -.124E-02 0.178E-03
0.352E+02 -.368E+02 0.631E+01 -.396E+02 0.423E+02 -.540E+01 0.436E+01 -.547E+01 -.917E+00 0.194E-05 -.115E-02 -.141E-03
-.933E+01 0.196E+02 0.395E+02 0.102E+02 -.212E+02 -.444E+02 -.900E+00 0.154E+01 0.500E+01 0.262E-03 0.151E-03 -.536E-03
0.572E+01 -.433E+02 -.217E+02 -.538E+01 0.467E+02 0.255E+02 -.359E+00 -.346E+01 -.379E+01 -.402E-03 -.488E-03 0.492E-03
0.193E+02 -.179E+02 0.268E+02 -.216E+02 0.206E+02 -.308E+02 0.233E+01 -.266E+01 0.418E+01 -.149E-04 0.344E-03 -.232E-03
0.309E+02 -.109E+02 0.161E+02 -.352E+02 0.138E+02 -.180E+02 0.436E+01 -.281E+01 0.184E+01 0.197E-03 -.688E-03 -.485E-03
0.421E+01 -.274E+02 0.966E+01 -.213E+01 0.326E+02 -.949E+01 -.214E+01 -.529E+01 -.178E+00 -.753E-03 0.132E-02 -.432E-04
-.151E+02 -.842E+01 -.352E+02 0.171E+02 0.944E+01 0.401E+02 -.204E+01 -.109E+01 -.495E+01 0.605E-03 0.121E-03 0.356E-04
-.359E+02 0.265E+02 -.100E+02 0.402E+02 -.291E+02 0.119E+02 -.432E+01 0.261E+01 -.185E+01 0.208E-03 0.227E-03 -.207E-03
-.290E+02 -.208E+02 -.113E+02 0.332E+02 0.239E+02 0.127E+02 -.431E+01 -.309E+01 -.143E+01 0.564E-03 -.162E-03 0.122E-03
-.360E+02 0.160E+02 0.751E+01 0.410E+02 -.176E+02 -.761E+01 -.503E+01 0.154E+01 0.340E-01 -.143E-03 -.190E-03 0.117E-03
0.288E+02 -.979E+01 -.390E+02 -.318E+02 0.104E+02 0.433E+02 0.327E+01 -.559E+00 -.439E+01 0.486E-03 -.191E-03 0.251E-03
0.113E+02 0.332E+02 -.188E+02 -.131E+02 -.377E+02 0.218E+02 0.179E+01 0.438E+01 -.295E+01 0.133E-04 0.406E-03 -.383E-03
0.477E+02 -.125E+02 0.358E+02 -.521E+02 0.128E+02 -.388E+02 0.428E+01 -.267E+00 0.302E+01 -.537E-03 0.713E-03 -.983E-04
0.251E+01 -.453E+02 0.172E+02 -.492E+01 0.500E+02 -.190E+02 0.241E+01 -.468E+01 0.178E+01 0.631E-03 -.108E-03 -.328E-03
0.187E+02 0.357E+02 0.300E+02 -.214E+02 -.389E+02 -.334E+02 0.268E+01 0.312E+01 0.341E+01 0.552E-03 0.203E-03 0.215E-03
0.236E+02 -.551E+02 -.465E+02 -.252E+02 0.604E+02 0.505E+02 0.142E+01 -.536E+01 -.419E+01 -.799E-03 0.103E-02 0.101E-03
0.264E+02 0.304E+02 0.545E+02 -.283E+02 -.341E+02 -.586E+02 0.206E+01 0.382E+01 0.424E+01 0.254E-03 -.424E-03 0.278E-03
-.444E+02 -.151E+01 -.914E+01 0.510E+02 0.972E+00 0.109E+02 -.681E+01 0.580E+00 -.181E+01 -.411E-04 -.104E-02 0.712E-04
-----------------------------------------------------------------------------------------------
0.197E+02 -.102E+03 -.105E+02 -.711E-14 0.294E-13 -.355E-13 -.197E+02 0.101E+03 0.105E+02 0.859E-02 0.392E-02 0.195E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.12614 6.42706 8.59696 0.055366 -0.042510 -0.220604
7.96521 5.44865 8.30726 -0.029376 0.032507 0.005734
3.49307 4.54230 0.00430 0.235287 0.016881 -0.045695
2.13212 8.21035 2.69416 -0.083885 0.006730 -0.018990
6.89837 8.40560 0.27404 -0.046629 0.025239 0.082046
6.22904 5.46272 6.80744 -0.067639 -0.071871 -0.103225
2.17053 1.20336 5.10291 -0.003740 0.069086 0.016509
5.32233 4.56785 2.70421 0.063080 0.001126 -0.163438
5.45660 1.08970 9.43097 0.010520 0.033350 0.126213
0.15982 4.93339 5.46907 -0.054001 -0.140677 -0.045466
4.39226 0.06654 6.92820 -0.069815 0.060647 -0.073532
2.25267 2.44536 9.78271 -0.053867 0.024509 0.182657
10.04834 1.10842 8.94602 0.040699 0.044230 0.008045
8.59041 8.87890 4.22765 0.010604 0.079522 0.077560
6.03396 1.73173 2.10352 -0.059005 0.209686 0.079134
9.95859 7.09286 0.72080 -0.036642 -0.038074 0.015904
8.80085 3.44572 7.42446 -0.009468 -0.033637 -0.006527
6.18810 2.51665 7.02020 -0.031010 0.030242 0.096422
1.40921 2.02820 2.35398 -0.006466 -0.061341 0.002974
5.88328 8.21670 5.46835 -0.009144 -0.048140 -0.035470
0.25042 9.48493 6.51212 -0.045887 0.125921 -0.121601
5.02917 9.02021 2.62445 0.038302 0.159468 0.002294
0.28013 6.92547 7.81590 -0.031193 -0.031811 0.027836
8.28702 5.93946 3.22386 -0.031416 -0.057437 -0.148309
9.25598 1.25790 1.82154 -0.087529 -0.079220 -0.013131
5.99951 7.46197 9.42870 -0.052118 -0.070095 0.016814
3.74673 5.94301 9.30762 0.143568 -0.261344 0.000232
4.64142 4.61751 1.17288 0.190720 -0.015499 -0.072411
2.00963 0.93921 3.47064 0.031999 0.144130 0.037162
2.35250 1.62585 1.04857 0.020655 0.024044 -0.024347
3.67406 3.12975 9.21931 -0.085144 0.115280 0.176632
5.58645 3.95634 6.54966 0.068731 0.128101 0.037439
6.06530 8.22012 1.67270 0.032500 -0.014583 0.037834
6.19526 6.61913 5.62969 0.063284 -0.033668 -0.039024
4.21724 0.42969 8.52742 -0.020975 -0.017894 -0.025733
5.11511 1.65786 0.75270 -0.007173 -0.061285 0.069803
8.11278 7.54696 3.43002 0.042951 -0.118577 -0.021367
6.14059 2.35884 8.63665 -0.001800 0.004984 -0.039907
5.33479 1.30604 6.35110 0.111827 -0.062930 0.012225
0.49451 6.64221 9.42943 0.014902 -0.056315 0.044921
1.49823 1.42136 8.76420 -0.066622 0.051981 -0.030275
5.49752 2.95811 3.04974 0.029285 0.166908 -0.124178
8.80512 6.84077 7.66839 -0.093873 0.058362 -0.072329
1.03131 7.93914 1.46965 -0.026602 0.002875 -0.041090
7.74860 2.42038 6.60211 0.022494 0.030719 -0.040144
9.33357 2.56716 8.71722 -0.038602 0.005427 0.017319
6.82908 5.24857 2.84196 -0.070888 -0.061398 0.108968
4.95595 8.35678 4.11988 -0.093232 -0.005813 0.053600
5.02526 8.69651 6.81541 0.052150 -0.049339 0.086556
9.82596 8.54377 5.26891 -0.004344 -0.028424 -0.016411
3.52176 8.89514 1.99044 -0.015595 -0.059054 0.003975
5.70705 0.33701 2.87839 0.000028 0.080968 0.032270
0.82135 5.80793 6.71298 0.008280 0.051362 -0.119954
9.94613 3.53403 6.25428 0.056107 -0.051058 0.062416
8.96904 5.40494 4.64147 0.037472 -0.097546 -0.007080
9.71764 0.64114 0.34105 0.015966 0.002584 -0.077178
6.78776 10.01516 9.56159 -0.008428 -0.052608 -0.003057
9.29796 0.08779 3.22119 0.003564 0.021983 -0.044805
1.67204 4.13589 0.10380 0.055836 -0.011465 0.050702
9.28779 10.01504 7.85207 -0.033358 0.026477 0.074441
4.05917 5.53592 3.67080 0.138496 -0.152585 -0.067028
7.22338 9.41722 5.30910 -0.030094 0.035708 0.019186
9.38728 5.63849 1.75357 0.120465 0.025697 -0.107720
8.59855 8.13697 0.43656 -0.023019 -0.037514 0.035015
3.16785 10.13406 5.76487 -0.068579 0.042287 -0.029606
1.36756 4.54070 4.34054 0.104660 -0.055677 -0.046360
1.20733 8.33680 7.38668 0.009032 0.137674 -0.004165
7.70718 2.02873 1.65938 0.001761 -0.038598 0.106440
0.70190 0.86808 5.87742 0.111102 0.050548 0.000040
2.90524 2.76137 5.33141 0.170780 -0.051533 -0.126319
3.73748 5.09312 5.02014 -0.201870 0.223649 0.026347
2.64545 4.09793 4.92006 -0.075984 -0.067409 0.291119
8.99922 9.08515 0.33898 0.024832 -0.007398 -0.050881
3.17101 9.25406 5.24067 -0.015378 0.075287 0.009622
2.02579 8.00817 6.86788 0.034552 -0.000074 0.040744
7.73746 2.75760 0.93044 -0.083313 -0.036684 0.082436
0.05399 1.64625 6.01862 -0.011656 -0.018568 -0.012997
6.96658 9.70090 8.52195 -0.036835 -0.053414 0.059183
9.36082 0.84812 4.03304 -0.018016 -0.066898 0.025033
1.22619 4.65955 9.40636 0.043070 0.035730 0.199795
8.41571 0.40122 7.48638 -0.012449 0.052848 -0.063000
4.47460 6.54689 3.69322 -0.049461 -0.099365 -0.009568
7.62748 9.63080 6.29833 0.009543 -0.062584 -0.003175
0.10889 5.09493 2.11526 -0.008291 0.011088 0.055361
7.64905 0.46793 9.84209 -0.039752 -0.003424 -0.028157
0.19289 9.91607 3.19088 -0.042259 -0.065484 -0.061664
1.03354 4.24379 0.98195 0.184793 0.069068 -0.126212
8.94725 9.16121 8.43920 -0.035102 -0.091718 0.016329
3.16367 5.58978 3.01543 -0.121142 0.064565 -0.012200
6.73991 0.17193 4.95243 0.009703 -0.009180 -0.057909
8.83908 4.98713 1.05158 0.064892 -0.078125 0.004887
3.51116 5.89447 5.61788 -0.195755 -0.062512 -0.139334
1.00378 3.85457 3.63334 0.119248 0.089137 0.148551
3.89212 2.65668 5.59785 -0.158689 0.043742 -0.025150
-----------------------------------------------------------------------------------
total drift: 0.005282 0.000705 0.019682
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.7311355593 eV
energy without entropy= -629.6764320774 energy(sigma->0) = -629.71290107
d Force = 0.6425550E-01[ 0.412E-01, 0.873E-01] d Energy = 0.6442464E-01-0.169E-03
d Force = 0.3301757E-01[ 0.454E-01, 0.207E-01] d Ewald = 0.3298592E-01 0.316E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.064425 1 .order -0.064255 -0.087301 -0.041210
(g-gl).g = 0.171E+00 g.g = 0.183E+00 gl.gl = 0.199E+00
g(Force) = 0.183E+00 g(Stress)= 0.000E+00 ortho = 0.123E-01
gamma = 0.86257
trial = 0.45004
opt step = 0.83660 (harmonic = 0.85242) maximal distance =0.05282727
next E = -629.748941 (d E = -0.08223)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.1976840E-03 (-0.1110050E+01)
number of electron 379.0000100 magnetization
augmentation part 18.6679808 magnetization
free energy = -0.629730946296E+03 energy without entropy= -0.629676200958E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 2) ---------------------------------------
eigenvalue-minimisations : 4461
total energy-change (2. order) :-0.2105314E-01 (-0.2524323E-01)
number of electron 379.0000100 magnetization
augmentation part 18.6721081 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8753
0.8753
free energy = -0.629751999439E+03 energy without entropy= -0.629697246448E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 3) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.2023308E-02 (-0.5193638E-03)
number of electron 379.0000100 magnetization
augmentation part 18.6700053 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4071
1.0330 1.7812
free energy = -0.629749976132E+03 energy without entropy= -0.629695223271E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 4) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.7316977E-03 (-0.4669357E-03)
number of electron 379.0000100 magnetization
augmentation part 18.6682407 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2711
1.9837 0.9148 0.9148
free energy = -0.629749244434E+03 energy without entropy= -0.629694497066E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 5) ---------------------------------------
eigenvalue-minimisations : 4461
total energy-change (2. order) :-0.2754903E-04 (-0.9584736E-04)
number of electron 379.0000100 magnetization
augmentation part 18.6686002 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2963
2.2975 0.8469 1.0203 1.0203
free energy = -0.629749271983E+03 energy without entropy= -0.629694525335E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 6) ---------------------------------------
eigenvalue-minimisations : 4371
total energy-change (2. order) :-0.4041525E-05 (-0.3446362E-04)
number of electron 379.0000100 magnetization
augmentation part 18.6688508 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2646
2.2705 1.0497 1.0497 0.9766 0.9766
free energy = -0.629749276025E+03 energy without entropy= -0.629694529746E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 7) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.6614140E-05 (-0.3472203E-05)
number of electron 379.0000100 magnetization
augmentation part 18.6688508 magnetization
free energy = -0.629749269410E+03 energy without entropy= -0.629694523249E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.9634 2 -84.8661 3 -86.9347 4 -86.0514 5 -86.5210
6 -86.4103 7 -86.1362 8 -86.6102 9 -86.5247 10 -86.6159
11 -87.0606 12 -86.4162 13 -86.5895 14 -85.8918 15 -86.9561
16 -86.4317 17 -86.2109 18 -86.7644 19 -86.0090 20 -86.7298
21 -85.8394 22 -87.0621 23 -86.5934 24 -86.6255 25 -86.3282
26 -73.1851 27 -73.3813 28 -72.8781 29 -72.6825 30 -72.5416
31 -72.4599 32 -72.9567 33 -72.7401 34 -73.0874 35 -72.9584
36 -72.6518 37 -72.5532 38 -72.6025 39 -73.1051 40 -72.4655
41 -72.8195 42 -72.7345 43 -72.1259 44 -72.6175 45 -72.6171
46 -72.6322 47 -72.6541 48 -73.0397 49 -73.1571 50 -72.1908
51 -72.6680 52 -73.0070 53 -72.6528 54 -72.5012 55 -72.6742
56 -73.0579 57 -50.0336 58 -50.2191 59 -50.1208 60 -49.9748
61 -50.6838 62 -49.9074 63 -50.1322 64 -64.8551 65 -65.0292
66 -64.5968 67 -64.7065 68 -65.4136 69 -64.5431 70 -65.0125
71 -64.5626 72 -29.1026 73 -35.7159 74 -36.0053 75 -35.7477
76 -36.1624 77 -35.5269 78 -34.5463 79 -34.4932 80 -34.1043
81 -34.5139 82 -33.9922 83 -34.4590 84 -34.3723 85 -34.4359
86 -34.4044 87 -34.3492 88 -34.3166 89 -33.6610 90 -34.2183
91 -34.1757 92 -35.1636 93 -35.3217 94 -35.4399
E-fermi : 4.1798 XC(G=0): -9.0560 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.3501 2.00000
2 -18.0775 2.00000
3 -17.9156 2.00000
4 -17.7889 2.00000
5 -17.7274 2.00000
6 -17.6575 2.00000
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31 -15.8286 2.00000
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57 -6.1354 2.00000
58 -5.8542 2.00000
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60 -5.5670 2.00000
61 -5.4370 2.00000
62 -5.3375 2.00000
63 -5.2629 2.00000
64 -5.0063 2.00000
65 -4.8823 2.00000
66 -4.8466 2.00000
67 -4.8166 2.00000
68 -4.6508 2.00000
69 -4.6128 2.00000
70 -4.5701 2.00000
71 -4.5528 2.00000
72 -4.3737 2.00000
73 -4.2989 2.00000
74 -4.2506 2.00000
75 -4.1946 2.00000
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77 -4.0179 2.00000
78 -3.9057 2.00000
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93 -3.0124 2.00000
94 -2.9858 2.00000
95 -2.8840 2.00000
96 -2.8411 2.00000
97 -2.7656 2.00000
98 -2.7607 2.00000
99 -2.7283 2.00000
100 -2.6355 2.00000
101 -2.6091 2.00000
102 -2.5546 2.00000
103 -2.4647 2.00000
104 -2.3646 2.00000
105 -2.3221 2.00000
106 -2.2836 2.00000
107 -2.2431 2.00000
108 -2.1827 2.00000
109 -2.0985 2.00000
110 -2.0268 2.00000
111 -1.9959 2.00000
112 -1.9424 2.00000
113 -1.8397 2.00000
114 -1.8026 2.00000
115 -1.7291 2.00000
116 -1.7157 2.00000
117 -1.6593 2.00000
118 -1.5914 2.00000
119 -1.5651 2.00000
120 -1.5364 2.00000
121 -1.5156 2.00000
122 -1.4821 2.00000
123 -1.4053 2.00000
124 -1.3279 2.00000
125 -1.3012 2.00000
126 -1.2721 2.00000
127 -1.1986 2.00000
128 -1.1696 2.00000
129 -1.1200 2.00000
130 -1.0801 2.00000
131 -1.0375 2.00000
132 -1.0179 2.00000
133 -0.9850 2.00000
134 -0.9115 2.00000
135 -0.8670 2.00000
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138 -0.7664 2.00000
139 -0.7430 2.00000
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145 -0.4980 2.00000
146 -0.4494 2.00000
147 -0.4191 2.00000
148 -0.4069 2.00000
149 -0.3803 2.00000
150 -0.3683 2.00000
151 -0.2794 2.00000
152 -0.2185 2.00000
153 -0.1593 2.00000
154 -0.1178 2.00000
155 -0.1003 2.00000
156 -0.0686 2.00000
157 -0.0372 2.00000
158 -0.0216 2.00000
159 0.1085 2.00000
160 0.1628 2.00000
161 0.1731 2.00000
162 0.2222 2.00000
163 0.2625 2.00000
164 0.3214 2.00000
165 0.3393 2.00000
166 0.4137 2.00000
167 0.4255 2.00000
168 0.4883 2.00000
169 0.5446 2.00000
170 0.5881 2.00000
171 0.6706 2.00000
172 0.6932 2.00000
173 0.7541 2.00000
174 0.7929 2.00000
175 0.8568 2.00000
176 0.9537 2.00000
177 1.0000 2.00000
178 1.1538 2.00000
179 1.2401 2.00000
180 1.2973 2.00000
181 1.4158 2.00000
182 1.5894 2.00000
183 1.7403 2.00000
184 1.7739 2.00000
185 2.0144 2.00000
186 2.3756 2.00000
187 2.5965 2.00000
188 3.0285 2.00000
189 3.5108 2.00002
190 4.1880 0.93109
191 5.3720 -0.00000
192 6.0621 -0.00000
193 6.1891 -0.00000
194 6.6901 -0.00000
195 6.8697 -0.00000
196 6.9943 -0.00000
197 7.0623 -0.00000
198 7.2480 -0.00000
199 7.3927 -0.00000
200 7.5762 -0.00000
201 7.8938 -0.00000
202 7.9941 -0.00000
203 8.0852 -0.00000
204 8.1678 -0.00000
205 8.2699 -0.00000
206 8.3052 -0.00000
207 8.3609 -0.00000
208 8.3857 -0.00000
209 8.4673 -0.00000
210 8.6110 -0.00000
211 8.7525 -0.00000
212 8.7964 -0.00000
213 8.8267 -0.00000
214 8.8780 -0.00000
215 8.9123 -0.00000
216 8.9760 -0.00000
217 9.0677 -0.00000
218 9.1395 -0.00000
219 9.1509 -0.00000
220 9.2444 -0.00000
221 9.2844 -0.00000
222 9.3739 -0.00000
223 9.4291 -0.00000
224 9.5035 0.00000
225 9.5412 0.00000
226 9.5618 0.00000
227 9.6926 0.00000
228 9.8300 0.00000
229 9.8644 0.00000
230 9.8844 0.00000
231 9.9766 0.00000
232 10.0363 0.00000
233 10.0608 0.00000
234 10.1324 0.00000
235 10.1840 0.00000
236 10.2402 0.00000
237 10.3314 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.3442 2.00000
2 -18.0783 2.00000
3 -17.9119 2.00000
4 -17.8338 2.00000
5 -17.7393 2.00000
6 -17.5923 2.00000
7 -17.5338 2.00000
8 -17.4384 2.00000
9 -17.2967 2.00000
10 -17.2010 2.00000
11 -17.1767 2.00000
12 -17.1135 2.00000
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14 -16.9453 2.00000
15 -16.9036 2.00000
16 -16.8616 2.00000
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18 -16.7434 2.00000
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22 -16.5167 2.00000
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25 -16.3668 2.00000
26 -16.3256 2.00000
27 -16.2903 2.00000
28 -16.2440 2.00000
29 -16.2079 2.00000
30 -16.1472 2.00000
31 -15.8296 2.00000
32 -14.0994 2.00000
33 -13.5512 2.00000
34 -13.2731 2.00000
35 -13.0338 2.00000
36 -13.0135 2.00000
37 -12.8451 2.00000
38 -12.5860 2.00000
39 -12.5200 2.00000
40 -10.0797 2.00000
41 -10.0270 2.00000
42 -9.5963 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.826 26.268 0.008 0.018 -0.006 0.016 0.033 -0.011
26.268 36.657 0.012 0.025 -0.008 0.022 0.047 -0.015
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0.018 0.025 -0.002 4.227 0.001 -0.003 7.880 0.002
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0.016 0.022 7.893 -0.003 0.000 14.725 -0.006 0.000
0.033 0.047 -0.003 7.880 0.002 -0.006 14.701 0.003
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total augmentation occupancy for first ion, spin component: 1
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1.044 -0.789 3.570 1.283 2.045 -1.097 -0.422 -0.760
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0.121 -0.095 -0.760 0.147 -1.697 0.282 -0.042 0.574
------------------------ 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 -4134.39405 -4037.57205 -3730.53034 416.61447 -226.53541 365.30947
Hartree 2666.60737 2591.81516 2846.94767 35.25694 -181.22296 141.33481
E(xc) -1641.76141 -1641.18636 -1641.90495 0.38827 -0.16197 0.95119
Local -3796.09026 -3761.99254 -4346.73530 -416.44300 412.46970 -471.73052
n-local -105.57941 -102.90448 -100.04704 15.64845 0.98630 -0.67296
augment 90.93012 88.56677 86.89113 -3.46325 -0.94180 -1.15773
Kinetic 6447.56070 6389.21702 6408.43728 -58.80605 -6.57681 -42.50926
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.6507312 3.3211807 0.4361172 -10.8041669 -1.9829439 -8.4749916
in kB 7.1047811 5.0736670 0.6662430 -16.5051981 -3.0292832 -12.9469877
external PRESSURE = 4.2815637 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
-----------------------------------------------------------------------------------------------
0.197E+02 0.275E+02 0.575E+02 -.178E+02 -.298E+02 -.619E+02 -.185E+01 0.216E+01 0.425E+01 -.417E-03 0.336E-02 -.827E-04
0.348E+02 0.542E+02 -.945E+02 -.388E+02 -.580E+02 0.976E+02 0.400E+01 0.386E+01 -.303E+01 0.134E-02 0.122E-02 -.857E-03
0.561E+02 -.676E+02 -.312E+02 -.607E+02 0.659E+02 0.312E+02 0.497E+01 0.172E+01 -.251E-01 -.387E-02 -.545E-03 -.182E-03
0.274E+02 0.624E+02 -.763E+02 -.287E+02 -.650E+02 0.857E+02 0.118E+01 0.257E+01 -.940E+01 -.625E-03 0.245E-02 0.627E-03
-.268E+02 0.145E+02 0.154E+02 0.269E+02 -.896E+01 -.169E+02 -.164E+00 -.557E+01 0.139E+01 0.657E-03 0.323E-02 0.443E-03
-.117E+02 -.128E+02 -.654E+02 0.182E+02 0.134E+02 0.719E+02 -.650E+01 -.627E+00 -.649E+01 0.114E-02 0.192E-02 0.310E-03
0.800E+01 -.219E+02 0.244E+00 -.944E+01 0.205E+02 0.248E+01 0.145E+01 0.151E+01 -.273E+01 -.195E-02 -.315E-02 -.432E-03
0.139E+02 -.342E+02 -.107E+02 -.191E+02 0.355E+02 0.149E+02 0.538E+01 -.113E+01 -.415E+01 -.351E-03 -.158E-02 -.216E-03
-.336E+01 0.555E+02 -.248E+02 0.103E+02 -.581E+02 0.256E+02 -.696E+01 0.266E+01 -.675E+00 0.654E-03 -.245E-02 0.592E-03
-.223E+02 -.293E+02 0.494E+02 0.257E+02 0.243E+02 -.515E+02 -.349E+01 0.481E+01 0.198E+01 0.139E-02 0.823E-03 0.471E-03
0.616E+02 0.354E+02 -.143E+02 -.629E+02 -.357E+02 0.108E+02 0.120E+01 0.419E+00 0.347E+01 -.293E-03 -.107E-02 -.963E-03
0.464E+02 -.403E+02 0.294E+01 -.497E+02 0.449E+02 0.317E+00 0.331E+01 -.428E+01 -.286E+01 -.162E-02 -.451E-02 -.325E-03
-.956E+01 0.422E+02 0.727E+01 0.684E+01 -.430E+02 -.104E+02 0.284E+01 0.805E+00 0.307E+01 0.419E-03 -.260E-02 -.599E-03
-.100E+02 -.559E+02 0.342E+02 0.851E+01 0.593E+02 -.315E+02 0.158E+01 -.344E+01 -.263E+01 -.339E-03 0.316E-02 0.340E-03
-.688E+02 -.301E+02 -.312E+02 0.673E+02 0.303E+02 0.294E+02 0.131E+01 0.858E-01 0.168E+01 0.159E-02 -.385E-02 -.111E-03
-.512E+01 0.549E+02 -.354E+02 0.175E+01 -.567E+02 0.373E+02 0.339E+01 0.170E+01 -.172E+01 0.560E-03 0.379E-02 0.217E-03
0.210E+02 -.102E+03 -.526E+02 -.210E+02 0.105E+03 0.520E+02 -.346E-01 -.344E+01 0.660E+00 0.604E-03 -.315E-02 -.556E-03
-.426E+01 -.350E+02 0.365E+02 0.663E+01 0.345E+02 -.342E+02 -.233E+01 0.523E+00 -.216E+01 0.150E-02 -.480E-02 -.353E-03
0.931E+02 -.108E+03 -.200E+02 -.944E+02 0.111E+03 0.206E+02 0.138E+01 -.304E+01 -.603E+00 -.424E-03 -.330E-02 0.559E-03
-.247E+02 0.569E+01 -.242E+02 0.286E+02 -.109E+01 0.232E+02 -.398E+01 -.466E+01 0.968E+00 0.204E-02 0.438E-02 -.100E-03
-.311E+02 -.563E+01 -.128E+02 0.277E+02 0.678E+01 0.168E+02 0.337E+01 -.932E+00 -.414E+01 -.114E-02 0.698E-03 -.691E-03
0.503E+02 0.815E+01 0.267E+02 -.495E+02 -.956E+01 -.273E+02 -.787E+00 0.155E+01 0.567E+00 0.206E-03 0.199E-02 0.270E-03
-.650E+02 -.101E+02 -.221E+02 0.626E+02 0.115E+02 0.210E+02 0.248E+01 -.142E+01 0.120E+01 0.297E-03 0.318E-02 -.137E-02
-.496E+02 0.689E+02 0.574E+02 0.539E+02 -.669E+02 -.616E+02 -.432E+01 -.214E+01 0.415E+01 0.152E-02 0.413E-02 0.414E-03
-.289E+02 -.762E+02 -.740E+02 0.294E+02 0.739E+02 0.774E+02 -.513E+00 0.223E+01 -.337E+01 -.343E-03 -.334E-02 0.972E-03
0.357E+02 0.571E+02 0.139E+02 -.341E+02 -.520E+02 -.137E+02 -.160E+01 -.520E+01 -.154E+00 -.509E-02 0.444E-02 0.451E-02
0.957E+02 -.108E+03 0.285E+02 -.118E+03 0.123E+03 -.303E+02 0.224E+02 -.151E+02 0.188E+01 0.171E-02 -.961E-03 -.740E-02
-.144E+02 -.770E+02 0.172E+02 0.242E+02 0.793E+02 -.223E+02 -.984E+01 -.235E+01 0.465E+01 0.146E-01 -.364E-02 0.610E-02
0.768E+01 0.424E+02 0.519E+02 0.898E+00 -.630E+02 -.618E+02 -.856E+01 0.207E+02 0.988E+01 -.163E-02 0.429E-03 0.183E-02
0.160E+00 0.613E+02 -.564E+02 0.181E+02 -.840E+02 0.608E+02 -.182E+02 0.227E+02 -.444E+01 -.514E-02 -.693E-02 -.259E-02
-.763E+01 -.690E+02 0.103E+03 0.320E+02 0.605E+02 -.126E+03 -.244E+02 0.863E+01 0.231E+02 -.437E-02 -.886E-02 0.243E-04
0.628E+02 -.725E+02 0.358E+02 -.870E+02 0.740E+02 -.500E+02 0.242E+02 -.138E+01 0.142E+02 0.231E-02 -.473E-02 0.525E-03
0.969E+01 0.103E+03 0.293E+02 -.436E+01 -.123E+03 -.218E+02 -.533E+01 0.198E+02 -.744E+01 0.399E-02 0.691E-02 0.466E-02
-.994E+01 0.680E+02 -.768E+01 0.160E+02 -.774E+02 -.108E+02 -.600E+01 0.939E+01 0.184E+02 0.232E-02 0.647E-02 0.181E-02
0.147E+03 0.119E+03 -.730E+02 -.171E+03 -.125E+03 0.871E+02 0.246E+02 0.568E+01 -.142E+02 -.191E-02 -.642E-03 0.250E-02
0.570E+02 -.193E+02 -.369E+02 -.811E+02 0.295E+02 0.410E+02 0.242E+02 -.103E+02 -.394E+01 -.222E-02 -.693E-02 -.554E-03
-.318E+02 -.238E+01 0.585E+02 0.190E+02 0.771E+01 -.705E+02 0.128E+02 -.537E+01 0.119E+02 0.644E-03 0.492E-02 0.144E-02
-.793E+02 -.131E+03 -.889E+02 0.901E+02 0.151E+03 0.106E+03 -.108E+02 -.198E+02 -.175E+02 0.316E-05 -.748E-02 -.238E-03
-.103E+02 -.141E+02 0.127E+03 0.962E+01 0.118E+02 -.152E+03 0.673E+00 0.214E+01 0.245E+02 0.473E-02 -.722E-03 -.174E-02
-.104E+03 0.569E+02 -.547E+02 0.121E+03 -.679E+02 0.596E+02 -.166E+02 0.110E+02 -.495E+01 -.100E-02 0.505E-02 0.189E-02
-.521E+02 0.527E+02 0.641E+02 0.663E+02 -.674E+02 -.877E+02 -.144E+02 0.145E+02 0.234E+02 0.443E-02 0.470E-02 0.413E-02
-.857E+01 -.315E+01 -.109E+03 0.123E+01 -.281E+01 0.133E+03 0.740E+01 0.597E+01 -.248E+02 0.921E-04 -.141E-02 -.466E-04
0.909E+02 -.157E+02 -.718E+01 -.110E+03 0.334E+02 -.471E+01 0.186E+02 -.176E+02 0.118E+02 -.145E-03 0.506E-02 -.177E-02
-.727E+02 0.660E+01 -.297E+01 0.770E+02 0.308E+01 -.367E+01 -.427E+01 -.968E+01 0.664E+01 -.185E-02 0.466E-02 -.147E-02
-.531E+02 0.321E+02 0.145E+03 0.673E+02 -.488E+02 -.167E+03 -.142E+02 0.167E+02 0.218E+02 0.351E-02 -.560E-02 -.653E-03
0.109E+02 -.123E+03 -.115E+03 -.152E+02 0.136E+03 0.134E+03 0.422E+01 -.124E+02 -.188E+02 -.688E-03 -.715E-02 0.151E-02
-.383E+02 0.487E+02 0.600E+02 0.391E+02 -.488E+02 -.647E+02 -.905E+00 -.578E-01 0.485E+01 0.183E-02 0.263E-02 -.558E-02
0.118E+03 0.593E+02 -.719E+01 -.136E+03 -.685E+02 0.104E+02 0.178E+02 0.922E+01 -.311E+01 -.284E-02 0.576E-02 0.136E-02
0.639E+02 0.121E+03 -.107E+03 -.669E+02 -.138E+03 0.127E+03 0.315E+01 0.176E+02 -.201E+02 -.280E-02 0.391E-02 0.122E-02
-.873E+02 0.747E+02 0.515E+02 0.997E+02 -.972E+02 -.537E+02 -.125E+02 0.224E+02 0.211E+01 0.194E-02 0.534E-02 0.390E-03
0.107E+03 0.391E+02 0.115E+03 -.116E+03 -.317E+02 -.138E+03 0.879E+01 -.750E+01 0.227E+02 -.143E-02 0.349E-02 0.169E-02
-.273E+02 -.472E+02 -.732E+02 0.327E+02 0.474E+02 0.937E+02 -.534E+01 -.119E+00 -.204E+02 0.839E-03 -.265E-02 0.618E-02
-.151E+03 0.184E+01 -.157E+02 0.173E+03 -.583E+01 0.175E+02 -.216E+02 0.397E+01 -.191E+01 -.293E-04 0.667E-02 -.374E-02
-.479E+02 0.507E+02 0.444E+02 0.617E+02 -.721E+02 -.516E+02 -.137E+02 0.213E+02 0.727E+01 0.198E-02 -.487E-02 0.179E-02
0.102E+02 0.529E+02 0.290E+02 -.233E+02 -.541E+02 -.190E+02 0.131E+02 0.111E+01 -.100E+02 0.187E-02 -.281E-02 0.211E-03
-.405E+02 0.386E+02 -.665E+02 0.439E+02 -.561E+02 0.691E+02 -.340E+01 0.176E+02 -.268E+01 -.451E-03 -.515E-02 0.109E-02
-.648E+01 0.274E+02 -.510E+01 0.329E+01 -.281E+02 0.789E+01 0.324E+01 0.568E+00 -.272E+01 -.751E-03 -.144E-03 -.131E-02
0.113E+02 -.272E+02 0.230E+02 -.160E+02 0.243E+02 -.260E+02 0.476E+01 0.299E+01 0.299E+01 -.212E-02 -.198E-02 0.187E-04
0.634E+02 -.620E+02 -.426E+02 -.638E+02 0.609E+02 0.430E+02 0.479E+00 0.108E+01 -.670E+00 0.397E-02 0.484E-03 0.374E-02
0.313E+01 0.258E+02 -.136E+01 -.557E+00 -.266E+02 -.866E-01 -.258E+01 0.799E+00 0.148E+01 -.878E-03 0.396E-03 -.173E-02
0.390E+02 -.360E+02 0.721E+02 -.373E+02 0.364E+02 -.757E+02 -.149E+01 -.559E+00 0.355E+01 -.294E-02 0.343E-02 -.151E-02
-.322E+02 -.349E+02 -.553E+01 0.334E+02 0.336E+02 0.366E+01 -.123E+01 0.135E+01 0.189E+01 0.220E-02 0.132E-02 -.481E-03
-.273E+02 0.568E+02 0.199E+02 0.263E+02 -.539E+02 -.191E+02 0.111E+01 -.285E+01 -.891E+00 0.158E-02 0.120E-02 -.417E-03
-.138E+02 0.516E+02 -.732E+01 0.109E+02 -.606E+02 0.843E+01 0.285E+01 0.904E+01 -.108E+01 0.159E-02 0.111E-02 0.235E-03
0.538E+02 0.512E+02 0.728E+01 -.562E+02 -.464E+02 -.382E+01 0.229E+01 -.479E+01 -.354E+01 0.152E-03 0.106E-02 -.376E-04
0.167E+02 -.598E+02 0.118E+03 -.115E+02 0.745E+02 -.125E+03 -.513E+01 -.146E+02 0.658E+01 0.809E-03 -.264E-02 0.668E-03
-.118E+03 -.285E+01 -.658E+02 0.119E+03 0.131E+02 0.823E+02 -.144E+01 -.101E+02 -.165E+02 0.180E-03 0.452E-02 -.215E-02
-.783E+02 -.808E+02 -.488E+02 0.786E+02 0.763E+02 0.571E+02 -.249E+00 0.436E+01 -.814E+01 -.291E-03 -.530E-02 0.144E-02
0.176E+02 -.192E+02 0.220E+02 -.144E+02 0.152E+02 -.219E+02 -.303E+01 0.404E+01 -.157E+00 -.276E-02 -.718E-03 0.571E-03
0.143E+02 -.350E+01 -.241E+02 -.216E+02 0.486E+01 0.264E+02 0.779E+01 -.164E+01 -.229E+01 -.572E-02 -.322E-03 -.144E-02
0.951E+01 -.385E+02 -.746E+02 0.601E+01 0.247E+02 0.855E+02 -.157E+02 0.143E+02 -.109E+02 -.318E-02 0.184E-02 0.307E-02
0.131E+02 -.192E+02 0.187E+01 -.128E+02 0.198E+02 -.167E+01 -.450E+00 -.496E+00 0.752E-02 -.309E-02 -.137E-02 -.604E-04
-.255E+02 -.362E+02 0.589E+00 0.282E+02 0.424E+02 -.124E+01 -.265E+01 -.621E+01 0.600E+00 0.294E-03 0.712E-03 0.202E-03
0.176E+02 0.630E+02 0.310E+02 -.176E+02 -.688E+02 -.345E+02 -.178E-01 0.595E+01 0.360E+01 -.187E-03 0.699E-04 -.161E-04
-.617E+02 0.258E+02 0.245E+02 0.674E+02 -.279E+02 -.279E+02 -.571E+01 0.214E+01 0.344E+01 -.310E-03 0.834E-03 -.289E-03
-.151E+02 -.615E+02 0.359E+02 0.152E+02 0.664E+02 -.407E+02 -.277E+00 -.491E+01 0.487E+01 0.285E-03 -.119E-02 0.166E-03
0.354E+02 -.368E+02 0.659E+01 -.398E+02 0.423E+02 -.570E+01 0.438E+01 -.551E+01 -.885E+00 -.260E-04 -.108E-02 -.126E-03
-.946E+01 0.198E+02 0.394E+02 0.103E+02 -.214E+02 -.444E+02 -.916E+00 0.155E+01 0.500E+01 0.192E-03 0.196E-03 -.500E-03
0.554E+01 -.432E+02 -.217E+02 -.519E+01 0.466E+02 0.255E+02 -.373E+00 -.345E+01 -.379E+01 -.401E-03 -.463E-03 0.444E-03
0.191E+02 -.175E+02 0.265E+02 -.213E+02 0.200E+02 -.302E+02 0.228E+01 -.259E+01 0.409E+01 0.466E-05 0.254E-03 -.216E-03
0.309E+02 -.108E+02 0.162E+02 -.353E+02 0.137E+02 -.181E+02 0.437E+01 -.279E+01 0.185E+01 0.138E-03 -.584E-03 -.459E-03
0.445E+01 -.271E+02 0.973E+01 -.240E+01 0.322E+02 -.956E+01 -.210E+01 -.527E+01 -.178E+00 -.629E-03 0.123E-02 -.135E-04
-.151E+02 -.846E+01 -.352E+02 0.172E+02 0.949E+01 0.402E+02 -.206E+01 -.110E+01 -.496E+01 0.496E-03 0.163E-03 -.252E-05
-.360E+02 0.265E+02 -.102E+02 0.404E+02 -.291E+02 0.121E+02 -.433E+01 0.261E+01 -.190E+01 0.156E-03 0.181E-03 -.172E-03
-.291E+02 -.207E+02 -.114E+02 0.333E+02 0.237E+02 0.128E+02 -.431E+01 -.307E+01 -.144E+01 0.444E-03 -.117E-03 0.821E-04
-.361E+02 0.159E+02 0.752E+01 0.410E+02 -.175E+02 -.763E+01 -.502E+01 0.154E+01 0.438E-01 -.170E-03 -.129E-03 0.116E-03
0.284E+02 -.102E+02 -.395E+02 -.316E+02 0.109E+02 0.440E+02 0.327E+01 -.625E+00 -.449E+01 0.467E-03 -.219E-03 0.241E-03
0.113E+02 0.333E+02 -.187E+02 -.132E+02 -.379E+02 0.217E+02 0.178E+01 0.442E+01 -.292E+01 -.238E-04 0.435E-03 -.376E-03
0.476E+02 -.125E+02 0.358E+02 -.521E+02 0.129E+02 -.388E+02 0.431E+01 -.295E+00 0.298E+01 -.466E-03 0.634E-03 -.315E-04
0.240E+01 -.453E+02 0.171E+02 -.479E+01 0.500E+02 -.189E+02 0.240E+01 -.468E+01 0.179E+01 0.543E-03 -.776E-04 -.284E-03
0.185E+02 0.359E+02 0.301E+02 -.211E+02 -.391E+02 -.335E+02 0.266E+01 0.314E+01 0.344E+01 0.455E-03 0.150E-03 0.186E-03
0.241E+02 -.552E+02 -.451E+02 -.257E+02 0.602E+02 0.488E+02 0.147E+01 -.531E+01 -.398E+01 -.699E-03 0.101E-02 0.131E-03
0.264E+02 0.307E+02 0.548E+02 -.284E+02 -.345E+02 -.590E+02 0.207E+01 0.389E+01 0.429E+01 0.259E-03 -.454E-03 0.285E-03
-.439E+02 -.129E+01 -.879E+01 0.503E+02 0.759E+00 0.105E+02 -.669E+01 0.592E+00 -.176E+01 0.329E-04 -.100E-02 0.640E-04
-----------------------------------------------------------------------------------------------
0.171E+02 -.103E+03 -.134E+02 0.284E-12 -.125E-12 0.364E-12 -.172E+02 0.103E+03 0.134E+02 0.736E-02 0.334E-02 0.175E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.12966 6.43157 8.59097 0.014969 -0.107059 -0.231539
7.96462 5.44735 8.30262 -0.083672 0.031000 0.028168
3.50161 4.53854 0.00127 0.334602 0.040631 -0.025502
2.12871 8.20979 2.69293 -0.094119 0.011930 -0.059886
6.89650 8.40561 0.28004 -0.048601 -0.003726 -0.033007
6.22621 5.45970 6.80030 -0.029575 -0.042233 -0.027625
2.16894 1.20633 5.10618 0.006273 0.052187 -0.005828
5.32072 4.56735 2.69530 0.164495 0.166451 0.140522
5.45518 1.08873 9.43105 -0.007360 0.087346 0.202327
0.15947 4.93096 5.46847 -0.023264 -0.101284 -0.093465
4.39348 0.06763 6.92924 -0.093455 0.121462 -0.082011
2.25424 2.44126 9.78171 0.022998 0.308904 0.403622
10.04605 1.11089 8.94873 0.118875 -0.015520 -0.024812
8.58924 8.87898 4.22817 0.054015 -0.052004 0.044317
6.03551 1.73204 2.11133 -0.216675 0.231462 -0.097590
9.95640 7.09119 0.71727 0.023170 -0.054887 0.103595
8.80497 3.44791 7.42649 -0.086524 -0.066987 -0.003384
6.18943 2.51660 7.02026 0.043546 0.058558 0.162855
1.40613 2.02561 2.35246 0.001489 -0.040590 -0.004223
5.88208 8.21627 5.46868 -0.060984 -0.053224 0.003016
0.24875 9.48362 6.51239 -0.007117 0.218122 -0.102479
5.02710 9.02079 2.62822 0.024086 0.150523 -0.028893
0.27755 6.92468 7.81492 0.032853 0.028353 0.038417
8.28825 5.93801 3.21816 -0.064874 -0.132945 -0.052668
9.25335 1.25527 1.82006 -0.085249 -0.058375 0.019051
5.99238 7.46027 9.43782 0.012211 -0.014431 0.055836
3.75173 5.93593 9.29752 0.154617 -0.288128 0.038425
4.66031 4.61583 1.16972 -0.064605 -0.004674 -0.412412
2.01029 0.94454 3.47348 0.012544 0.117346 0.021373
2.34766 1.62040 1.04671 0.033646 0.013506 0.003797
3.67460 3.12467 9.21690 -0.037879 0.124083 0.185589
5.58605 3.95351 6.54887 0.041123 0.140107 0.025020
6.06800 8.22191 1.67933 -0.001339 0.007800 0.082253
6.19643 6.61969 5.62867 0.065599 0.004559 -0.083289
4.21455 0.43164 8.52920 -0.030411 -0.046405 -0.100994
5.11416 1.65540 0.75443 0.076801 -0.064454 0.187658
8.11293 7.54304 3.43238 0.076440 -0.034112 0.009465
6.13894 2.35726 8.63710 0.029537 0.026005 -0.070891
5.33670 1.30975 6.35070 0.038893 -0.208277 0.005401
0.49370 6.64221 9.42952 0.027863 -0.072442 -0.062897
1.49882 1.42974 8.76734 -0.299467 -0.145506 -0.210932
5.49714 2.96316 3.05247 0.057155 0.011976 -0.133307
8.80335 6.83977 7.66810 -0.083233 0.095514 -0.090057
1.02937 7.93927 1.46544 -0.002804 0.008888 -0.007073
7.75089 2.42426 6.60288 0.008896 0.023020 -0.020361
9.33057 2.56661 8.72112 -0.044435 0.062193 0.009193
6.82940 5.25059 2.83461 -0.104391 -0.079056 0.118666
4.95122 8.35603 4.12220 -0.070755 0.000435 0.082986
5.02052 8.69605 6.81766 0.137664 -0.084164 0.030506
9.82921 8.54520 5.26771 -0.080208 -0.038831 -0.065801
3.52034 8.89625 1.99212 -0.010608 -0.070008 0.007844
5.70364 0.33752 2.88473 0.022180 0.115496 0.034998
0.82059 5.81356 6.70838 -0.005316 -0.012460 -0.139506
9.94775 3.53341 6.25602 0.106748 -0.060846 0.071051
8.96752 5.39467 4.63889 0.016860 -0.045441 -0.080645
9.71680 0.63628 0.34134 0.007405 0.014752 -0.084860
6.78316 10.01356 9.55904 0.057535 -0.119595 0.071290
9.29442 0.08398 3.21894 0.048219 0.047153 -0.046437
1.68405 4.14139 0.10996 0.046097 -0.015487 -0.276232
9.28655 10.01853 7.85225 -0.010381 -0.010632 0.033721
4.05611 5.53591 3.67171 0.206337 -0.160321 -0.033553
7.22347 9.41521 5.30853 -0.075166 0.061867 0.016923
9.38923 5.63578 1.75103 0.123524 0.082225 -0.099914
8.59812 8.13237 0.43475 -0.142271 0.025952 0.029225
3.17120 10.13746 5.76313 -0.099247 -0.028885 -0.079191
1.37045 4.53804 4.34184 0.110436 0.048366 0.073295
1.20787 8.33802 7.38580 -0.058946 0.113667 0.059935
7.70434 2.02868 1.65958 0.085081 -0.093712 0.149151
0.70004 0.86999 5.87973 0.178087 -0.019899 -0.019023
2.90309 2.76517 5.33049 0.445476 -0.283830 0.017482
3.73898 5.09327 5.02904 -0.210885 0.512358 0.005265
2.64760 4.09706 4.92586 -0.146124 0.119032 0.209126
8.99423 9.08187 0.33510 0.056698 -0.002825 -0.052370
3.16967 9.25419 5.23836 -0.013140 0.185001 0.077018
2.02818 8.01032 6.87103 0.051156 -0.011465 0.021591
7.73779 2.75944 0.93428 -0.105592 -0.006222 0.055422
0.05282 1.64778 6.01553 -0.057641 0.015126 0.007905
6.96475 9.69753 8.52111 -0.035136 -0.061550 0.048525
9.35985 0.84244 4.03258 -0.014589 -0.055986 0.017169
1.23371 4.66672 9.40535 0.149081 -0.074274 0.401303
8.41302 0.40020 7.48390 -0.007386 0.070053 -0.056216
4.46884 6.55016 3.69457 -0.052573 -0.178329 -0.007807
7.62890 9.62985 6.29586 0.015950 -0.057997 0.033152
0.10792 5.09563 2.12085 0.038468 -0.007637 0.047000
7.64491 0.46464 9.84233 -0.038592 0.007780 -0.040658
0.19056 9.91233 3.18643 -0.069688 -0.063041 -0.059123
1.05795 4.25956 0.98874 0.058200 0.075185 0.009279
8.94761 9.16010 8.43216 -0.051497 -0.097645 0.060177
3.15609 5.59480 3.02328 -0.118476 0.033601 -0.021100
6.74288 0.17110 4.95044 0.004628 -0.012927 -0.049930
8.84654 4.98280 1.04881 0.035334 -0.109214 -0.014133
3.49663 5.90864 5.61319 -0.152567 -0.281462 -0.260114
1.01065 3.85186 3.63862 0.068634 0.016329 0.058001
3.89527 2.65623 5.59643 -0.349678 0.064702 -0.066171
-----------------------------------------------------------------------------------
total drift: -0.013769 -0.026438 0.023530
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.7492694104 eV
energy without entropy= -629.6945232490 energy(sigma->0) = -629.73102069
d Force = 0.1799927E-01[ 0.601E-03, 0.354E-01] d Energy = 0.1813385E-01-0.135E-03
d Force = 0.4815099E-01[ 0.573E-01, 0.390E-01] d Ewald = 0.4814017E-01 0.108E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.2789480E-01 (-0.1549732E+01)
number of electron 379.0000119 magnetization
augmentation part 18.6728300 magnetization
free energy = -0.629777170823E+03 energy without entropy= -0.629722350199E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 2) ---------------------------------------
eigenvalue-minimisations : 4407
total energy-change (2. order) :-0.2950699E-01 (-0.3376786E-01)
number of electron 379.0000119 magnetization
augmentation part 18.6766093 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8383
0.8383
free energy = -0.629806677816E+03 energy without entropy= -0.629751857183E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 3) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.2196636E-02 (-0.6314342E-03)
number of electron 379.0000119 magnetization
augmentation part 18.6744147 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4636
1.0114 1.9158
free energy = -0.629804481181E+03 energy without entropy= -0.629749665232E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 4) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.8621848E-03 (-0.6637085E-03)
number of electron 379.0000119 magnetization
augmentation part 18.6723436 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2645
2.0879 0.9158 0.7897
free energy = -0.629803618996E+03 energy without entropy= -0.629748809929E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 5) ---------------------------------------
eigenvalue-minimisations : 4380
total energy-change (2. order) :-0.2530013E-04 (-0.1423819E-03)
number of electron 379.0000119 magnetization
augmentation part 18.6728194 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2592
2.3096 0.8509 0.9383 0.9383
free energy = -0.629803644296E+03 energy without entropy= -0.629748835478E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 6) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.1675362E-04 (-0.5510052E-04)
number of electron 379.0000119 magnetization
augmentation part 18.6730936 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2519
2.3163 0.9951 0.9951 0.9764 0.9764
free energy = -0.629803627542E+03 energy without entropy= -0.629748818739E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 7) ---------------------------------------
eigenvalue-minimisations : 4155
total energy-change (2. order) : 0.6256600E-05 (-0.5846869E-05)
number of electron 379.0000119 magnetization
augmentation part 18.6730936 magnetization
free energy = -0.629803621286E+03 energy without entropy= -0.629748812233E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.9499 2 -84.8572 3 -86.9055 4 -86.0555 5 -86.5126
6 -86.4026 7 -86.1281 8 -86.6245 9 -86.5456 10 -86.6174
11 -87.0521 12 -86.4164 13 -86.5687 14 -85.8940 15 -86.9733
16 -86.4334 17 -86.2101 18 -86.7736 19 -86.0092 20 -86.7190
21 -85.8384 22 -87.0680 23 -86.5988 24 -86.6400 25 -86.3312
26 -73.1525 27 -73.3635 28 -72.9164 29 -72.6844 30 -72.5648
31 -72.4669 32 -72.9773 33 -72.7452 34 -73.0783 35 -72.9399
36 -72.6801 37 -72.5394 38 -72.6256 39 -73.0938 40 -72.4724
41 -72.7999 42 -72.7674 43 -72.1229 44 -72.6220 45 -72.6209
46 -72.6261 47 -72.6781 48 -73.0275 49 -73.1357 50 -72.1988
51 -72.6652 52 -73.0106 53 -72.6404 54 -72.5160 55 -72.6676
56 -73.0547 57 -50.0324 58 -50.2286 59 -50.0928 60 -49.9677
61 -50.6985 62 -49.9060 63 -50.1467 64 -64.8528 65 -65.0145
66 -64.6096 67 -64.6903 68 -65.4277 69 -64.5564 70 -65.0125
71 -64.5607 72 -29.1086 73 -35.7069 74 -36.0091 75 -35.7102
76 -36.1652 77 -35.5207 78 -34.5435 79 -34.5111 80 -34.1092
81 -34.4935 82 -33.9889 83 -34.4666 84 -34.3922 85 -34.4384
86 -34.4206 87 -34.3300 88 -34.2991 89 -33.6246 90 -34.2253
91 -34.1899 92 -35.2286 93 -35.3631 94 -35.5435
E-fermi : 4.1895 XC(G=0): -9.0555 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.3464 2.00000
2 -18.0754 2.00000
3 -17.9193 2.00000
4 -17.7841 2.00000
5 -17.7298 2.00000
6 -17.6544 2.00000
7 -17.5324 2.00000
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52 -6.6360 2.00000
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55 -6.3702 2.00000
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57 -6.1350 2.00000
58 -5.8543 2.00000
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60 -5.5702 2.00000
61 -5.4408 2.00000
62 -5.3399 2.00000
63 -5.2637 2.00000
64 -5.0079 2.00000
65 -4.8827 2.00000
66 -4.8476 2.00000
67 -4.8152 2.00000
68 -4.6542 2.00000
69 -4.6024 2.00000
70 -4.5825 2.00000
71 -4.5572 2.00000
72 -4.3722 2.00000
73 -4.3071 2.00000
74 -4.2548 2.00000
75 -4.1987 2.00000
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78 -3.9193 2.00000
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93 -3.0071 2.00000
94 -2.9914 2.00000
95 -2.8848 2.00000
96 -2.8435 2.00000
97 -2.7658 2.00000
98 -2.7575 2.00000
99 -2.7260 2.00000
100 -2.6363 2.00000
101 -2.6137 2.00000
102 -2.5546 2.00000
103 -2.4669 2.00000
104 -2.3621 2.00000
105 -2.3311 2.00000
106 -2.2833 2.00000
107 -2.2445 2.00000
108 -2.1846 2.00000
109 -2.0992 2.00000
110 -2.0277 2.00000
111 -1.9925 2.00000
112 -1.9451 2.00000
113 -1.8417 2.00000
114 -1.8002 2.00000
115 -1.7223 2.00000
116 -1.7160 2.00000
117 -1.6591 2.00000
118 -1.5896 2.00000
119 -1.5706 2.00000
120 -1.5372 2.00000
121 -1.5192 2.00000
122 -1.4888 2.00000
123 -1.4125 2.00000
124 -1.3230 2.00000
125 -1.3011 2.00000
126 -1.2721 2.00000
127 -1.1983 2.00000
128 -1.1746 2.00000
129 -1.1279 2.00000
130 -1.0807 2.00000
131 -1.0464 2.00000
132 -1.0175 2.00000
133 -0.9880 2.00000
134 -0.9164 2.00000
135 -0.8705 2.00000
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137 -0.8122 2.00000
138 -0.7707 2.00000
139 -0.7473 2.00000
140 -0.6656 2.00000
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142 -0.6180 2.00000
143 -0.5657 2.00000
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145 -0.4997 2.00000
146 -0.4574 2.00000
147 -0.4179 2.00000
148 -0.4048 2.00000
149 -0.3804 2.00000
150 -0.3720 2.00000
151 -0.2869 2.00000
152 -0.2178 2.00000
153 -0.1592 2.00000
154 -0.1233 2.00000
155 -0.1016 2.00000
156 -0.0730 2.00000
157 -0.0363 2.00000
158 -0.0235 2.00000
159 0.0976 2.00000
160 0.1574 2.00000
161 0.1703 2.00000
162 0.2112 2.00000
163 0.2629 2.00000
164 0.3166 2.00000
165 0.3376 2.00000
166 0.4051 2.00000
167 0.4281 2.00000
168 0.4879 2.00000
169 0.5390 2.00000
170 0.5874 2.00000
171 0.6705 2.00000
172 0.6941 2.00000
173 0.7443 2.00000
174 0.7863 2.00000
175 0.8596 2.00000
176 0.9487 2.00000
177 1.0038 2.00000
178 1.1549 2.00000
179 1.2366 2.00000
180 1.2928 2.00000
181 1.4130 2.00000
182 1.5908 2.00000
183 1.7319 2.00000
184 1.7838 2.00000
185 2.0038 2.00000
186 2.3711 2.00000
187 2.6074 2.00000
188 2.9987 2.00000
189 3.5225 2.00003
190 4.1972 0.93487
191 5.3925 -0.00000
192 6.0508 -0.00000
193 6.1907 -0.00000
194 6.6963 -0.00000
195 6.8758 -0.00000
196 7.0032 -0.00000
197 7.0621 -0.00000
198 7.2552 -0.00000
199 7.3955 -0.00000
200 7.5770 -0.00000
201 7.8974 -0.00000
202 7.9932 -0.00000
203 8.0867 -0.00000
204 8.1695 -0.00000
205 8.2692 -0.00000
206 8.3073 -0.00000
207 8.3565 -0.00000
208 8.3922 -0.00000
209 8.4751 -0.00000
210 8.6103 -0.00000
211 8.7486 -0.00000
212 8.7917 -0.00000
213 8.8353 -0.00000
214 8.8786 -0.00000
215 8.9143 -0.00000
216 8.9741 -0.00000
217 9.0718 -0.00000
218 9.1370 -0.00000
219 9.1599 -0.00000
220 9.2414 -0.00000
221 9.2833 -0.00000
222 9.3781 -0.00000
223 9.4339 -0.00000
224 9.5048 -0.00000
225 9.5443 0.00000
226 9.5610 0.00000
227 9.6910 0.00000
228 9.8275 0.00000
229 9.8653 0.00000
230 9.8796 0.00000
231 9.9737 0.00000
232 10.0381 0.00000
233 10.0642 0.00000
234 10.1373 0.00000
235 10.1817 0.00000
236 10.2451 0.00000
237 10.3304 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.3402 2.00000
2 -18.0770 2.00000
3 -17.9167 2.00000
4 -17.8293 2.00000
5 -17.7385 2.00000
6 -17.5887 2.00000
7 -17.5356 2.00000
8 -17.4349 2.00000
9 -17.3040 2.00000
10 -17.1976 2.00000
11 -17.1758 2.00000
12 -17.1139 2.00000
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25 -16.3907 2.00000
26 -16.3393 2.00000
27 -16.2959 2.00000
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29 -16.2022 2.00000
30 -16.1489 2.00000
31 -15.8272 2.00000
32 -14.1044 2.00000
33 -13.5510 2.00000
34 -13.2855 2.00000
35 -13.0306 2.00000
36 -13.0170 2.00000
37 -12.8269 2.00000
38 -12.6115 2.00000
39 -12.5330 2.00000
40 -10.0800 2.00000
41 -10.0281 2.00000
42 -9.6028 2.00000
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44 -9.2894 2.00000
45 -9.2203 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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26.265 36.653 0.012 0.024 -0.008 0.022 0.046 -0.015
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0.017 0.024 -0.002 4.227 0.001 -0.003 7.879 0.002
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total augmentation occupancy for first ion, spin component: 1
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0.975 -0.745 3.551 1.281 2.022 -1.091 -0.423 -0.751
2.892 -2.110 1.281 4.228 -0.502 -0.427 -1.158 0.143
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0.129 -0.100 -0.751 0.143 -1.669 0.279 -0.041 0.564
------------------------ 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 -4139.65912 -4030.38601 -3730.48069 418.55645 -232.69761 362.50558
Hartree 2663.75732 2597.44701 2845.41835 38.15292 -184.02917 140.33587
E(xc) -1641.85239 -1641.27345 -1642.01429 0.38111 -0.15283 0.95612
Local -3787.98505 -3774.42869 -4345.39049 -421.94715 421.27497 -468.15668
n-local -105.90116 -103.12735 -99.92565 15.59916 0.62348 -0.94608
augment 90.98240 88.61060 86.88998 -3.45397 -0.90542 -1.12340
Kinetic 6448.26561 6389.56734 6408.74640 -58.22043 -6.26465 -41.97404
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.9852763 3.7871223 0.6212748 -10.9319038 -2.1512412 -8.4026349
in kB 7.6158554 5.7854719 0.9491027 -16.7003379 -3.2863859 -12.8364505
external PRESSURE = 4.7834767 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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-----------------------------------------------------------------------------------------------
0.184E+02 -.103E+03 -.130E+02 -.405E-12 0.412E-12 -.728E-13 -.184E+02 0.103E+03 0.130E+02 0.163E-01 0.438E-02 0.313E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.13372 6.43431 8.58004 0.016876 -0.051324 -0.112029
7.96235 5.44658 8.29822 -0.114995 0.049011 0.022527
3.51728 4.53531 -0.00247 0.177740 0.019027 -0.052421
2.12321 8.20943 2.69043 -0.056607 0.018323 -0.066935
6.89355 8.40556 0.28581 -0.064998 -0.053776 -0.105139
6.22261 5.45565 6.79212 0.066051 0.095731 0.003797
2.16736 1.21054 5.10956 0.100395 -0.003373 -0.050206
5.32221 4.57007 2.68851 0.108898 0.187815 0.230015
5.45352 1.08941 9.43509 -0.038284 0.020514 0.090767
0.15864 4.92638 5.46601 -0.001080 -0.023171 -0.060430
4.39295 0.07116 6.92876 -0.074613 0.014418 -0.075887
2.25637 2.44290 9.78852 -0.102640 0.260397 0.198640
10.04593 1.11323 8.95115 0.045128 -0.051525 -0.074650
8.58905 8.87805 4.22960 0.005460 -0.142830 -0.027168
6.03294 1.73689 2.11777 -0.156526 0.066009 -0.128656
9.95451 7.08833 0.71552 0.041424 0.012715 0.065096
8.80769 3.44894 7.42860 -0.094134 -0.058683 0.022089
6.19171 2.51769 7.02351 0.027071 0.001279 0.018948
1.40287 2.02205 2.35074 -0.032232 0.011911 0.006429
5.87960 8.21476 5.46909 -0.065000 0.003382 0.039388
0.24682 9.48649 6.51068 0.032875 0.161241 -0.032698
5.02536 9.02436 2.63168 -0.013431 0.088520 0.028879
0.27544 6.92438 7.81462 0.048324 0.083260 -0.040153
8.28829 5.93387 3.21104 -0.041763 -0.096958 0.064800
9.24887 1.25131 1.81885 -0.019991 -0.058171 -0.017628
5.98500 7.45817 9.44865 -0.018460 -0.069344 0.002163
3.76010 5.92273 9.28747 0.209607 -0.162356 -0.048661
4.67926 4.61395 1.15829 -0.053744 0.006273 -0.323597
2.01124 0.95252 3.47693 -0.008930 0.072250 -0.005673
2.34313 1.61483 1.04480 0.063716 -0.029057 0.078765
3.67444 3.12166 9.21796 0.080554 0.017696 0.130811
5.58642 3.95323 6.54851 -0.016806 -0.001168 0.005112
6.07086 8.22399 1.68804 -0.025580 0.037249 0.101161
6.19897 6.62037 5.62595 0.076582 -0.020948 -0.100995
4.21109 0.43282 8.52913 0.019843 -0.008638 -0.064980
5.11465 1.65152 0.75993 0.049382 -0.033653 0.157121
8.11458 7.53819 3.43510 0.102924 -0.021423 0.020354
6.13775 2.35608 8.63620 0.026739 0.011850 0.063349
5.33949 1.30964 6.35038 0.076182 -0.158632 0.032214
0.49338 6.64079 9.42839 0.018989 -0.081483 -0.086806
1.49361 1.43586 8.76658 -0.142985 -0.046595 -0.120401
5.49785 2.96879 3.05279 0.029620 0.003076 -0.087691
8.79982 6.84057 7.66604 -0.031100 0.098331 -0.080043
1.02723 7.93959 1.46080 -0.003423 0.007105 -0.003410
7.75352 2.42887 6.60331 -0.047587 0.000143 -0.015721
9.32649 2.56724 8.72547 -0.052347 0.084691 0.010097
6.82771 5.25120 2.82907 -0.034821 -0.051119 0.118837
4.94477 8.35524 4.12630 -0.066516 0.035006 0.010805
5.01814 8.69390 6.82067 0.135376 -0.020688 -0.000774
9.83112 8.54597 5.26514 -0.073063 -0.015964 -0.032927
3.51862 8.89608 1.99406 -0.002933 -0.066569 0.012095
5.70042 0.34032 2.89220 0.028969 0.180883 0.014727
0.81967 5.81935 6.70073 -0.040376 -0.039575 -0.125987
9.95157 3.53156 6.25926 0.128391 -0.064699 0.074559
8.96622 5.38280 4.63456 -0.013083 -0.016956 -0.168919
9.71605 0.63137 0.33998 -0.025795 0.031481 -0.004458
6.77935 10.00951 9.55770 0.031282 -0.070583 0.121785
9.29157 0.08082 3.21562 0.040524 0.009024 -0.006656
1.69780 4.14697 0.11115 0.068472 -0.034556 -0.146340
9.28502 10.02205 7.85311 -0.034098 -0.055995 -0.029235
4.05686 5.53277 3.67203 0.014223 -0.090497 -0.003788
7.22209 9.41426 5.30825 -0.059432 0.013410 0.000843
9.39373 5.63449 1.74637 0.041439 0.023739 -0.040127
8.59488 8.12795 0.43338 -0.124786 0.057957 0.038018
3.17284 10.14053 5.75971 -0.096125 0.035343 -0.014338
1.37569 4.53615 4.34466 0.046563 0.116176 0.151771
1.20730 8.34155 7.38602 -0.051009 0.052058 0.044400
7.70296 2.02680 1.66271 0.039365 -0.035161 0.111488
0.70153 0.87164 5.88182 0.072338 0.071470 -0.014865
2.90949 2.76369 5.32984 0.063869 -0.117344 -0.050102
3.73646 5.10343 5.03866 -0.150104 0.173957 -0.247647
2.64705 4.09845 4.93614 0.007323 0.130893 0.158496
8.99001 9.07830 0.32992 0.061872 -0.031609 -0.049943
3.16799 9.25795 5.23739 -0.009756 0.126994 0.048132
2.03174 8.01239 6.87482 -0.022618 0.019872 0.056530
7.73607 2.76127 0.93947 -0.101439 -0.038476 0.084429
0.05044 1.64972 6.01238 -0.011267 -0.044759 0.005388
6.96210 9.69272 8.52115 -0.038497 -0.067608 0.032144
9.35853 0.83528 4.03242 -0.004819 -0.030678 0.010474
1.24467 4.67295 9.41211 0.130202 -0.039383 0.332771
8.41000 0.40048 7.48016 0.023319 0.060690 -0.023488
4.46166 6.55018 3.69586 -0.010131 -0.178928 -0.025878
7.63073 9.62770 6.29387 0.007658 -0.049651 0.056801
0.10764 5.09624 2.12776 0.078285 -0.018325 0.029222
7.63972 0.46127 9.84180 -0.010916 0.018460 -0.041746
0.18671 9.90710 3.18052 -0.053964 -0.064858 -0.056978
1.08520 4.27789 0.99619 0.015245 0.060723 0.039165
8.94700 9.15702 8.42580 -0.047170 -0.053689 0.062014
3.14566 5.60083 3.03127 0.016898 -0.021337 0.018261
6.74614 0.16996 4.94733 -0.018654 0.018936 -0.046419
8.85520 4.97603 1.04557 0.042796 -0.100552 -0.011651
3.47811 5.91830 5.60309 -0.206178 -0.028395 -0.113873
1.01935 3.84927 3.64540 0.031732 -0.061530 -0.031596
3.89181 2.65701 5.59361 0.034283 0.013305 0.044031
-----------------------------------------------------------------------------------
total drift: -0.015245 -0.024769 -0.005368
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.8036212856 eV
energy without entropy= -629.7488122335 energy(sigma->0) = -629.78535160
d Force = 0.5423173E-01[ 0.378E-01, 0.707E-01] d Energy = 0.5435188E-01-0.120E-03
d Force =-0.1970262E+01[-0.188E+01,-0.206E+01] d Ewald =-0.1970597E+01 0.335E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.054352 1 .order -0.054232 -0.070660 -0.037804
(g-gl).g = 0.187E+00 g.g = 0.173E+00 gl.gl = 0.183E+00
g(Force) = 0.173E+00 g(Stress)= 0.000E+00 ortho = 0.156E-02
gamma = 1.02132
trial = 0.40488
opt step = 0.85022 (harmonic = 0.87073) maximal distance =0.05721874
next E = -629.824572 (d E = -0.07530)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.1058788E-01 (-0.1875179E+01)
number of electron 379.0000100 magnetization
augmentation part 18.6766748 magnetization
free energy = -0.629793039664E+03 energy without entropy= -0.629738152900E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 2) ---------------------------------------
eigenvalue-minimisations : 4398
total energy-change (2. order) :-0.3583409E-01 (-0.4101236E-01)
number of electron 379.0000100 magnetization
augmentation part 18.6813957 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8381
0.8381
free energy = -0.629828873756E+03 energy without entropy= -0.629773986177E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 3) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.2676073E-02 (-0.7688063E-03)
number of electron 379.0000100 magnetization
augmentation part 18.6787536 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4612
1.0106 1.9117
free energy = -0.629826197683E+03 energy without entropy= -0.629771315010E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 4) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.1049177E-02 (-0.8088679E-03)
number of electron 379.0000100 magnetization
augmentation part 18.6762012 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2647
2.0868 0.9082 0.7992
free energy = -0.629825148506E+03 energy without entropy= -0.629770273370E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 5) ---------------------------------------
eigenvalue-minimisations : 4398
total energy-change (2. order) :-0.2749818E-04 (-0.1722518E-03)
number of electron 379.0000100 magnetization
augmentation part 18.6767618 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2630
2.3149 0.8501 0.9434 0.9434
free energy = -0.629825176005E+03 energy without entropy= -0.629770301078E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 6) ---------------------------------------
eigenvalue-minimisations : 4398
total energy-change (2. order) : 0.1970428E-04 (-0.6795433E-04)
number of electron 379.0000100 magnetization
augmentation part 18.6771120 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2531
2.3208 0.9942 0.9942 0.9781 0.9781
free energy = -0.629825156300E+03 energy without entropy= -0.629770281419E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 7) ---------------------------------------
eigenvalue-minimisations : 4254
total energy-change (2. order) : 0.7865674E-05 (-0.7278698E-05)
number of electron 379.0000100 magnetization
augmentation part 18.6771120 magnetization
free energy = -0.629825148435E+03 energy without entropy= -0.629770273298E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.9355 2 -84.8474 3 -86.8749 4 -86.0600 5 -86.5027
6 -86.3945 7 -86.1190 8 -86.6435 9 -86.5682 10 -86.6199
11 -87.0417 12 -86.4171 13 -86.5451 14 -85.8958 15 -86.9937
16 -86.4353 17 -86.2091 18 -86.7836 19 -86.0095 20 -86.7063
21 -85.8361 22 -87.0744 23 -86.6040 24 -86.6572 25 -86.3345
26 -73.1144 27 -73.3433 28 -72.9596 29 -72.6861 30 -72.5902
31 -72.4749 32 -73.0002 33 -72.7507 34 -73.0680 35 -72.9189
36 -72.7107 37 -72.5243 38 -72.6505 39 -73.0811 40 -72.4797
41 -72.7778 42 -72.8056 43 -72.1193 44 -72.6267 45 -72.6247
46 -72.6190 47 -72.7057 48 -73.0138 49 -73.1116 50 -72.2068
51 -72.6618 52 -73.0151 53 -72.6265 54 -72.5322 55 -72.6611
56 -73.0509 57 -50.0305 58 -50.2389 59 -50.0640 60 -49.9589
61 -50.7166 62 -49.9041 63 -50.1632 64 -64.8497 65 -64.9975
66 -64.6242 67 -64.6715 68 -65.4437 69 -64.5701 70 -65.0132
71 -64.5625 72 -29.1166 73 -35.6961 74 -36.0122 75 -35.6668
76 -36.1686 77 -35.5125 78 -34.5398 79 -34.5299 80 -34.1154
81 -34.4693 82 -33.9867 83 -34.4731 84 -34.4140 85 -34.4402
86 -34.4377 87 -34.3063 88 -34.2776 89 -33.5861 90 -34.2317
91 -34.2062 92 -35.3002 93 -35.4097 94 -35.6657
E-fermi : 4.2001 XC(G=0): -9.0551 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.3437 2.00000
2 -18.0745 2.00000
3 -17.9251 2.00000
4 -17.7790 2.00000
5 -17.7339 2.00000
6 -17.6505 2.00000
7 -17.5340 2.00000
8 -17.4288 2.00000
9 -17.2737 2.00000
10 -17.2249 2.00000
11 -17.1798 2.00000
12 -17.1203 2.00000
13 -17.0760 2.00000
14 -16.9732 2.00000
15 -16.9053 2.00000
16 -16.8292 2.00000
17 -16.7806 2.00000
18 -16.7300 2.00000
19 -16.7041 2.00000
20 -16.6562 2.00000
21 -16.5746 2.00000
22 -16.5384 2.00000
23 -16.5029 2.00000
24 -16.4660 2.00000
25 -16.4290 2.00000
26 -16.3627 2.00000
27 -16.2896 2.00000
28 -16.2698 2.00000
29 -16.2047 2.00000
30 -16.1462 2.00000
31 -15.8227 2.00000
32 -14.1124 2.00000
33 -13.5517 2.00000
34 -13.3001 2.00000
35 -13.0298 2.00000
36 -13.0174 2.00000
37 -12.8035 2.00000
38 -12.6440 2.00000
39 -12.5395 2.00000
40 -10.0817 2.00000
41 -10.0214 2.00000
42 -9.6188 2.00000
43 -9.5307 2.00000
44 -9.2968 2.00000
45 -9.1830 2.00000
46 -8.3663 2.00000
47 -7.7093 2.00000
48 -7.2563 2.00000
49 -6.9962 2.00000
50 -6.9640 2.00000
51 -6.8781 2.00000
52 -6.6328 2.00000
53 -6.5741 2.00000
54 -6.4944 2.00000
55 -6.3740 2.00000
56 -6.1953 2.00000
57 -6.1337 2.00000
58 -5.8543 2.00000
59 -5.6876 2.00000
60 -5.5739 2.00000
61 -5.4445 2.00000
62 -5.3425 2.00000
63 -5.2638 2.00000
64 -5.0097 2.00000
65 -4.8838 2.00000
66 -4.8490 2.00000
67 -4.8132 2.00000
68 -4.6594 2.00000
69 -4.6040 2.00000
70 -4.5828 2.00000
71 -4.5615 2.00000
72 -4.3715 2.00000
73 -4.3160 2.00000
74 -4.2584 2.00000
75 -4.2025 2.00000
76 -4.1565 2.00000
77 -4.0235 2.00000
78 -3.9346 2.00000
79 -3.8811 2.00000
80 -3.8565 2.00000
81 -3.8125 2.00000
82 -3.7593 2.00000
83 -3.6816 2.00000
84 -3.6030 2.00000
85 -3.5485 2.00000
86 -3.5300 2.00000
87 -3.4579 2.00000
88 -3.3843 2.00000
89 -3.3311 2.00000
90 -3.2571 2.00000
91 -3.2045 2.00000
92 -3.0625 2.00000
93 -3.0042 2.00000
94 -2.9938 2.00000
95 -2.8851 2.00000
96 -2.8461 2.00000
97 -2.7674 2.00000
98 -2.7523 2.00000
99 -2.7230 2.00000
100 -2.6371 2.00000
101 -2.6176 2.00000
102 -2.5540 2.00000
103 -2.4691 2.00000
104 -2.3625 2.00000
105 -2.3414 2.00000
106 -2.2799 2.00000
107 -2.2464 2.00000
108 -2.1872 2.00000
109 -2.0985 2.00000
110 -2.0295 2.00000
111 -1.9884 2.00000
112 -1.9470 2.00000
113 -1.8440 2.00000
114 -1.7969 2.00000
115 -1.7157 2.00000
116 -1.7145 2.00000
117 -1.6605 2.00000
118 -1.5927 2.00000
119 -1.5710 2.00000
120 -1.5383 2.00000
121 -1.5227 2.00000
122 -1.4955 2.00000
123 -1.4203 2.00000
124 -1.3203 2.00000
125 -1.2984 2.00000
126 -1.2718 2.00000
127 -1.1980 2.00000
128 -1.1850 2.00000
129 -1.1357 2.00000
130 -1.0809 2.00000
131 -1.0552 2.00000
132 -1.0165 2.00000
133 -0.9901 2.00000
134 -0.9213 2.00000
135 -0.8735 2.00000
136 -0.8239 2.00000
137 -0.8159 2.00000
138 -0.7785 2.00000
139 -0.7460 2.00000
140 -0.6686 2.00000
141 -0.6312 2.00000
142 -0.6179 2.00000
143 -0.5680 2.00000
144 -0.5189 2.00000
145 -0.5020 2.00000
146 -0.4659 2.00000
147 -0.4169 2.00000
148 -0.4005 2.00000
149 -0.3889 2.00000
150 -0.3661 2.00000
151 -0.2936 2.00000
152 -0.2171 2.00000
153 -0.1609 2.00000
154 -0.1295 2.00000
155 -0.1001 2.00000
156 -0.0771 2.00000
157 -0.0356 2.00000
158 -0.0249 2.00000
159 0.0838 2.00000
160 0.1527 2.00000
161 0.1674 2.00000
162 0.2006 2.00000
163 0.2631 2.00000
164 0.3093 2.00000
165 0.3369 2.00000
166 0.3955 2.00000
167 0.4322 2.00000
168 0.4881 2.00000
169 0.5343 2.00000
170 0.5876 2.00000
171 0.6708 2.00000
172 0.6964 2.00000
173 0.7337 2.00000
174 0.7803 2.00000
175 0.8647 2.00000
176 0.9432 2.00000
177 1.0089 2.00000
178 1.1551 2.00000
179 1.2338 2.00000
180 1.2893 2.00000
181 1.4106 2.00000
182 1.5931 2.00000
183 1.7168 2.00000
184 1.8017 2.00000
185 1.9941 2.00000
186 2.3657 2.00000
187 2.6195 2.00000
188 2.9645 2.00000
189 3.5355 2.00003
190 4.2074 0.93885
191 5.4144 -0.00000
192 6.0373 -0.00000
193 6.1926 -0.00000
194 6.7004 -0.00000
195 6.8820 -0.00000
196 7.0104 -0.00000
197 7.0621 -0.00000
198 7.2623 -0.00000
199 7.3981 -0.00000
200 7.5760 -0.00000
201 7.9008 -0.00000
202 7.9911 -0.00000
203 8.0870 -0.00000
204 8.1707 -0.00000
205 8.2676 -0.00000
206 8.3082 -0.00000
207 8.3514 -0.00000
208 8.3985 -0.00000
209 8.4833 -0.00000
210 8.6095 -0.00000
211 8.7432 -0.00000
212 8.7847 -0.00000
213 8.8426 -0.00000
214 8.8803 -0.00000
215 8.9166 -0.00000
216 8.9718 -0.00000
217 9.0759 -0.00000
218 9.1335 -0.00000
219 9.1692 -0.00000
220 9.2375 -0.00000
221 9.2816 -0.00000
222 9.3821 -0.00000
223 9.4373 -0.00000
224 9.5046 -0.00000
225 9.5465 0.00000
226 9.5615 0.00000
227 9.6886 0.00000
228 9.8212 0.00000
229 9.8659 0.00000
230 9.8754 0.00000
231 9.9705 0.00000
232 10.0399 0.00000
233 10.0666 0.00000
234 10.1405 0.00000
235 10.1798 0.00000
236 10.2486 0.00000
237 10.3295 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.3372 2.00000
2 -18.0770 2.00000
3 -17.9232 2.00000
4 -17.8251 2.00000
5 -17.7386 2.00000
6 -17.5850 2.00000
7 -17.5370 2.00000
8 -17.4333 2.00000
9 -17.3121 2.00000
10 -17.1962 2.00000
11 -17.1743 2.00000
12 -17.1123 2.00000
13 -17.0893 2.00000
14 -16.9597 2.00000
15 -16.9034 2.00000
16 -16.8561 2.00000
17 -16.7738 2.00000
18 -16.7430 2.00000
19 -16.6774 2.00000
20 -16.6414 2.00000
21 -16.6159 2.00000
22 -16.5470 2.00000
23 -16.4977 2.00000
24 -16.4647 2.00000
25 -16.4139 2.00000
26 -16.3519 2.00000
27 -16.2988 2.00000
28 -16.2723 2.00000
29 -16.1943 2.00000
30 -16.1497 2.00000
31 -15.8237 2.00000
32 -14.1126 2.00000
33 -13.5509 2.00000
34 -13.2995 2.00000
35 -13.0309 2.00000
36 -13.0198 2.00000
37 -12.8034 2.00000
38 -12.6447 2.00000
39 -12.5388 2.00000
40 -10.0857 2.00000
41 -10.0228 2.00000
42 -9.6116 2.00000
43 -9.5234 2.00000
44 -9.2857 2.00000
45 -9.2151 2.00000
46 -8.3513 2.00000
47 -7.6709 2.00000
48 -7.2271 2.00000
49 -7.0494 2.00000
50 -6.9877 2.00000
51 -6.8342 2.00000
52 -6.7045 2.00000
53 -6.5607 2.00000
54 -6.4627 2.00000
55 -6.3095 2.00000
56 -6.2086 2.00000
57 -6.1684 2.00000
58 -5.9286 2.00000
59 -5.6964 2.00000
60 -5.5824 2.00000
61 -5.4527 2.00000
62 -5.3409 2.00000
63 -5.2185 2.00000
64 -5.0739 2.00000
65 -4.9094 2.00000
66 -4.8770 2.00000
67 -4.7720 2.00000
68 -4.6704 2.00000
69 -4.6111 2.00000
70 -4.5134 2.00000
71 -4.4682 2.00000
72 -4.3745 2.00000
73 -4.3466 2.00000
74 -4.2450 2.00000
75 -4.2030 2.00000
76 -4.1151 2.00000
77 -4.0378 2.00000
78 -4.0065 2.00000
79 -3.8651 2.00000
80 -3.8035 2.00000
81 -3.7618 2.00000
82 -3.7305 2.00000
83 -3.7085 2.00000
84 -3.6226 2.00000
85 -3.5855 2.00000
86 -3.5138 2.00000
87 -3.4633 2.00000
88 -3.3903 2.00000
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90 -3.3201 2.00000
91 -3.1324 2.00000
92 -3.0778 2.00000
93 -3.0413 2.00000
94 -2.9918 2.00000
95 -2.9719 2.00000
96 -2.8615 2.00000
97 -2.7381 2.00000
98 -2.6914 2.00000
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100 -2.5958 2.00000
101 -2.5442 2.00000
102 -2.4860 2.00000
103 -2.4499 2.00000
104 -2.4052 2.00000
105 -2.3832 2.00000
106 -2.3196 2.00000
107 -2.2467 2.00000
108 -2.2115 2.00000
109 -2.1118 2.00000
110 -2.0262 2.00000
111 -2.0091 2.00000
112 -1.9652 2.00000
113 -1.8026 2.00000
114 -1.7919 2.00000
115 -1.7547 2.00000
116 -1.7172 2.00000
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200 7.7195 -0.00000
201 7.8243 -0.00000
202 7.9218 -0.00000
203 7.9652 -0.00000
204 8.1075 -0.00000
205 8.1928 -0.00000
206 8.2938 -0.00000
207 8.3687 -0.00000
208 8.4906 -0.00000
209 8.5080 -0.00000
210 8.5703 -0.00000
211 8.6023 -0.00000
212 8.7216 -0.00000
213 8.7432 -0.00000
214 8.8804 -0.00000
215 8.9238 -0.00000
216 9.0055 -0.00000
217 9.0377 -0.00000
218 9.1003 -0.00000
219 9.1762 -0.00000
220 9.2580 -0.00000
221 9.2939 -0.00000
222 9.3199 -0.00000
223 9.4530 -0.00000
224 9.4978 -0.00000
225 9.5851 0.00000
226 9.6318 0.00000
227 9.7200 0.00000
228 9.7482 0.00000
229 9.8323 0.00000
230 9.9195 0.00000
231 9.9805 0.00000
232 10.0363 0.00000
233 10.0757 0.00000
234 10.1280 0.00000
235 10.1991 0.00000
236 10.2364 0.00000
237 10.2979 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
18.821 26.262 0.008 0.017 -0.006 0.016 0.032 -0.011
26.262 36.648 0.012 0.024 -0.008 0.022 0.045 -0.015
0.008 0.012 4.233 -0.002 0.000 7.891 -0.003 -0.000
0.017 0.024 -0.002 4.226 0.001 -0.003 7.878 0.001
-0.006 -0.008 0.000 0.001 4.232 -0.000 0.001 7.889
0.016 0.022 7.891 -0.003 -0.000 14.721 -0.006 -0.000
0.032 0.045 -0.003 7.878 0.001 -0.006 14.698 0.003
-0.011 -0.015 -0.000 0.001 7.889 -0.000 0.003 14.717
total augmentation occupancy for first ion, spin component: 1
9.461 -4.822 0.897 2.901 -0.318 -0.354 -1.060 0.137
-4.822 2.829 -0.696 -2.119 0.273 0.247 0.679 -0.106
0.897 -0.696 3.528 1.276 1.994 -1.083 -0.422 -0.741
2.901 -2.119 1.276 4.263 -0.493 -0.427 -1.171 0.140
-0.318 0.273 1.994 -0.493 5.042 -0.742 0.137 -1.637
-0.354 0.247 -1.083 -0.427 -0.742 0.349 0.142 0.275
-1.060 0.679 -0.422 -1.171 0.137 0.142 0.355 -0.039
0.137 -0.106 -0.741 0.140 -1.637 0.275 -0.039 0.551
------------------------ 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 -4145.47506 -4022.59986 -3730.49754 420.68671 -239.54129 359.35045
Hartree 2660.48617 2603.59533 2843.73482 41.35660 -187.08049 139.22718
E(xc) -1641.93789 -1641.35531 -1642.11978 0.37340 -0.14236 0.96172
Local -3778.86869 -3787.95841 -4343.84434 -428.02371 430.95723 -464.13965
n-local -106.25966 -103.32210 -99.77666 15.55749 0.22543 -1.25263
augment 91.03426 88.65230 86.88108 -3.44247 -0.86463 -1.08531
Kinetic 6448.96254 6389.91067 6409.02434 -57.56303 -5.90589 -41.38534
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.3193362 4.3002751 0.7795867 -11.0550178 -2.3519998 -8.3235835
in kB 8.1261886 6.5693999 1.1909509 -16.8884155 -3.5930788 -12.7156861
external PRESSURE = 5.2955131 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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-----------------------------------------------------------------------------------------------
0.198E+02 -.103E+03 -.126E+02 -.121E-12 -.218E-12 0.149E-12 -.198E+02 0.103E+03 0.126E+02 0.187E-01 0.552E-02 0.157E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.13819 6.43732 8.56801 0.027944 0.019767 0.030741
7.95985 5.44572 8.29337 -0.146853 0.069605 0.019242
3.53452 4.53176 -0.00658 0.005469 -0.008955 -0.080635
2.11717 8.20903 2.68769 -0.013658 0.025017 -0.070390
6.89031 8.40550 0.29216 -0.079752 -0.111479 -0.189390
6.21864 5.45119 6.78312 0.167298 0.264334 0.045203
2.16561 1.21516 5.11329 0.206140 -0.060050 -0.099327
5.32385 4.57307 2.68105 0.045515 0.210915 0.323068
5.45169 1.09015 9.43954 -0.074921 -0.054470 -0.028416
0.15773 4.92134 5.46330 0.019441 0.064621 -0.016845
4.39237 0.07505 6.92823 -0.058812 -0.092015 -0.069601
2.25871 2.44471 9.79602 -0.235379 0.206762 -0.018040
10.04579 1.11580 8.95381 -0.036860 -0.095876 -0.121401
8.58884 8.87702 4.23117 -0.048249 -0.241721 -0.105892
6.03012 1.74222 2.12486 -0.089351 -0.118607 -0.161927
9.95244 7.08519 0.71359 0.063395 0.087907 0.023348
8.81068 3.45008 7.43092 -0.106544 -0.050254 0.044414
6.19422 2.51888 7.02708 0.004634 -0.064254 -0.142437
1.39929 2.01813 2.34885 -0.078191 0.069156 0.022883
5.87688 8.21310 5.46954 -0.070867 0.066174 0.078744
0.24469 9.48964 6.50880 0.070687 0.091706 0.048192
5.02344 9.02828 2.63549 -0.054624 0.017682 0.090877
0.27312 6.92406 7.81429 0.066203 0.139392 -0.126816
8.28833 5.92930 3.20321 0.001759 -0.053519 0.186954
9.24394 1.24696 1.81752 0.054462 -0.056213 -0.050284
5.97687 7.45586 9.46058 -0.054847 -0.135730 -0.066499
3.76930 5.90821 9.27641 0.274499 -0.020246 -0.149872
4.70010 4.61187 1.14571 -0.037454 0.014934 -0.226360
2.01228 0.96131 3.48073 -0.031703 0.025669 -0.037307
2.33815 1.60871 1.04269 0.094681 -0.076600 0.162447
3.67427 3.11835 9.21911 0.209747 -0.100916 0.071112
5.58683 3.95292 6.54811 -0.083322 -0.161971 -0.017785
6.07401 8.22627 1.69761 -0.051535 0.070137 0.120596
6.20176 6.62112 5.62295 0.088860 -0.050572 -0.120660
4.20727 0.43411 8.52906 0.074219 0.031840 -0.026684
5.11519 1.64724 0.76599 0.017598 0.000753 0.128198
8.11639 7.53285 3.43808 0.130336 -0.009900 0.028229
6.13644 2.35478 8.63521 0.023111 -0.003768 0.212959
5.34257 1.30953 6.35002 0.115979 -0.105290 0.061444
0.49303 6.63924 9.42715 0.008976 -0.092647 -0.113374
1.48788 1.44259 8.76574 0.028583 0.060074 -0.023159
5.49863 2.97499 3.05314 -0.002265 -0.002705 -0.037142
8.79595 6.84145 7.66376 0.023745 0.100745 -0.070087
1.02488 7.93994 1.45570 -0.003925 0.004190 0.000293
7.75641 2.43393 6.60378 -0.111354 -0.024696 -0.011255
9.32201 2.56793 8.73026 -0.062020 0.109511 0.010154
6.82584 5.25188 2.82298 0.042909 -0.019912 0.120366
4.93768 8.35437 4.13081 -0.059823 0.072174 -0.071108
5.01552 8.69154 6.82397 0.134622 0.046507 -0.036016
9.83323 8.54681 5.26231 -0.065917 0.007861 0.002616
3.51673 8.89588 1.99621 0.005497 -0.062223 0.016779
5.69688 0.34341 2.90042 0.037412 0.252927 -0.009082
0.81866 5.82572 6.69231 -0.078739 -0.074315 -0.111620
9.95578 3.52953 6.26283 0.151693 -0.067548 0.075450
8.96479 5.36974 4.62980 -0.047152 0.014715 -0.263340
9.71523 0.62597 0.33849 -0.061894 0.050078 0.083466
6.77517 10.00505 9.55622 0.005187 -0.018121 0.178356
9.28843 0.07736 3.21198 0.033018 -0.026589 0.038007
1.71292 4.15311 0.11246 0.085531 -0.051972 0.005170
9.28334 10.02592 7.85406 -0.059468 -0.104174 -0.100932
4.05770 5.52932 3.67238 -0.195357 -0.005204 0.024085
7.22057 9.41323 5.30795 -0.041800 -0.039134 -0.016903
9.39868 5.63307 1.74124 -0.047885 -0.046749 0.024654
8.59132 8.12310 0.43188 -0.106609 0.093828 0.047458
3.17465 10.14391 5.75596 -0.093636 0.106158 0.056013
1.38146 4.53406 4.34776 -0.023182 0.193620 0.238094
1.20668 8.34542 7.38627 -0.042126 -0.014840 0.028054
7.70145 2.02472 1.66615 -0.013788 0.030894 0.071566
0.70316 0.87345 5.88412 -0.044887 0.171631 -0.011369
2.91654 2.76206 5.32913 -0.388358 0.071182 -0.132489
3.73370 5.11460 5.04924 -0.073147 -0.195574 -0.508209
2.64644 4.09998 4.94744 0.180145 0.137469 0.104171
8.98536 9.07438 0.32423 0.067155 -0.063957 -0.047539
3.16613 9.26208 5.23632 -0.006572 0.062599 0.016397
2.03565 8.01467 6.87899 -0.103605 0.054145 0.093589
7.73419 2.76330 0.94518 -0.096788 -0.074580 0.115338
0.04782 1.65185 6.00892 0.040239 -0.110712 0.003637
6.95918 9.68743 8.52120 -0.042235 -0.074396 0.013828
9.35707 0.82739 4.03225 0.005852 -0.003684 0.002249
1.25673 4.67980 9.41954 0.109103 -0.000710 0.257306
8.40667 0.40078 7.47604 0.056975 0.050539 0.012317
4.45375 6.55021 3.69728 0.036171 -0.181321 -0.045850
7.63275 9.62533 6.29167 -0.001458 -0.040783 0.082313
0.10733 5.09691 2.13535 0.118702 -0.028057 0.007875
7.63402 0.45757 9.84122 0.019958 0.030279 -0.043196
0.18248 9.90134 3.17401 -0.037146 -0.067039 -0.054845
1.11517 4.29806 1.00438 -0.026626 0.043782 0.062545
8.94632 9.15362 8.41880 -0.041719 -0.003792 0.063234
3.13420 5.60745 3.04006 0.167507 -0.083680 0.059857
6.74972 0.16870 4.94392 -0.044084 0.053574 -0.042922
8.86473 4.96859 1.04201 0.051704 -0.090389 -0.008529
3.45774 5.92893 5.59197 -0.273595 0.243374 0.030398
1.02891 3.84643 3.65287 -0.008857 -0.149733 -0.132263
3.88801 2.65787 5.59052 0.486281 -0.046584 0.173510
-----------------------------------------------------------------------------------
total drift: -0.003041 -0.007752 -0.007725
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.8251484346 eV
energy without entropy= -629.7702732977 energy(sigma->0) = -629.80685672
d Force = 0.2164089E-01[ 0.170E-02, 0.416E-01] d Energy = 0.2152715E-01 0.114E-03
d Force =-0.1952896E+01[-0.184E+01,-0.207E+01] d Ewald =-0.1953295E+01 0.399E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.1053715E-01 (-0.2328086E+01)
number of electron 379.0000060 magnetization
augmentation part 18.6760209 magnetization
free energy = -0.629835693454E+03 energy without entropy= -0.629780782848E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 2) ---------------------------------------
eigenvalue-minimisations : 4407
total energy-change (2. order) :-0.4590744E-01 (-0.5238398E-01)
number of electron 379.0000060 magnetization
augmentation part 18.6812149 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8654
0.8654
free energy = -0.629881600899E+03 energy without entropy= -0.629826687666E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 3) ---------------------------------------
eigenvalue-minimisations : 4560
total energy-change (2. order) : 0.3416596E-02 (-0.9796814E-03)
number of electron 379.0000060 magnetization
augmentation part 18.6788888 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4556
1.0185 1.8927
free energy = -0.629878184303E+03 energy without entropy= -0.629823272954E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 4) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.1375943E-02 (-0.7830794E-03)
number of electron 379.0000060 magnetization
augmentation part 18.6760855 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3077
2.0885 0.9173 0.9173
free energy = -0.629876808361E+03 energy without entropy= -0.629821899571E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 5) ---------------------------------------
eigenvalue-minimisations : 4353
total energy-change (2. order) :-0.1133536E-03 (-0.1930125E-03)
number of electron 379.0000060 magnetization
augmentation part 18.6767966 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2802
2.2971 0.8440 0.9898 0.9898
free energy = -0.629876921714E+03 energy without entropy= -0.629822013801E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 6) ---------------------------------------
eigenvalue-minimisations : 4398
total energy-change (2. order) : 0.5914644E-05 (-0.5378226E-04)
number of electron 379.0000060 magnetization
augmentation part 18.6772841 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2694
2.3011 1.0636 1.0636 0.9593 0.9593
free energy = -0.629876915800E+03 energy without entropy= -0.629822008325E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 7) ---------------------------------------
eigenvalue-minimisations : 4209
total energy-change (2. order) : 0.1034736E-04 (-0.5582270E-05)
number of electron 379.0000060 magnetization
augmentation part 18.6774382 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3381
2.5705 1.3527 1.3527 0.8178 0.9675 0.9675
free energy = -0.629876905452E+03 energy without entropy= -0.629821997528E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 8) ---------------------------------------
eigenvalue-minimisations : 2994
total energy-change (2. order) :-0.2011220E-06 (-0.2330017E-05)
number of electron 379.0000060 magnetization
augmentation part 18.6774382 magnetization
free energy = -0.629876905653E+03 energy without entropy= -0.629821997569E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.9192 2 -84.8460 3 -86.8290 4 -86.0697 5 -86.5021
6 -86.3957 7 -86.1115 8 -86.6650 9 -86.5773 10 -86.6050
11 -87.0667 12 -86.4253 13 -86.5569 14 -85.8797 15 -86.9500
16 -86.4493 17 -86.2074 18 -86.7791 19 -85.9960 20 -86.7156
21 -85.8471 22 -87.0780 23 -86.6138 24 -86.6603 25 -86.3150
26 -73.1195 27 -73.3399 28 -72.9403 29 -72.6797 30 -72.5846
31 -72.4555 32 -72.9928 33 -72.7366 34 -73.0790 35 -72.9092
36 -72.7176 37 -72.5314 38 -72.6287 39 -73.0837 40 -72.4802
41 -72.7744 42 -72.7813 43 -72.1068 44 -72.6574 45 -72.6367
46 -72.6150 47 -72.7458 48 -73.0201 49 -73.1408 50 -72.1946
51 -72.6662 52 -72.9964 53 -72.6175 54 -72.5104 55 -72.6697
56 -73.0512 57 -50.0295 58 -50.2241 59 -50.0533 60 -49.9732
61 -50.7445 62 -49.8986 63 -50.1710 64 -64.8495 65 -65.0350
66 -64.6069 67 -64.6862 68 -65.4135 69 -64.5653 70 -65.0162
71 -64.5984 72 -29.1099 73 -35.7011 74 -36.0528 75 -35.6870
76 -36.1556 77 -35.5445 78 -34.5138 79 -34.5180 80 -34.1707
81 -34.4784 82 -34.0224 83 -34.4539 84 -34.3992 85 -34.4425
86 -34.4406 87 -34.2773 88 -34.2778 89 -33.6129 90 -34.2136
91 -34.2059 92 -35.2251 93 -35.3227 94 -35.5576
E-fermi : 4.2159 XC(G=0): -9.0548 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.3391 2.00000
2 -18.0688 2.00000
3 -17.9318 2.00000
4 -17.7792 2.00000
5 -17.7383 2.00000
6 -17.6430 2.00000
7 -17.5337 2.00000
8 -17.4193 2.00000
9 -17.2747 2.00000
10 -17.2279 2.00000
11 -17.1866 2.00000
12 -17.1142 2.00000
13 -17.0748 2.00000
14 -16.9719 2.00000
15 -16.8990 2.00000
16 -16.8355 2.00000
17 -16.7866 2.00000
18 -16.7254 2.00000
19 -16.7000 2.00000
20 -16.6561 2.00000
21 -16.5717 2.00000
22 -16.5343 2.00000
23 -16.4923 2.00000
24 -16.4566 2.00000
25 -16.4181 2.00000
26 -16.3693 2.00000
27 -16.2889 2.00000
28 -16.2771 2.00000
29 -16.2053 2.00000
30 -16.1469 2.00000
31 -15.8043 2.00000
32 -14.1395 2.00000
33 -13.5867 2.00000
34 -13.2754 2.00000
35 -13.0392 2.00000
36 -13.0180 2.00000
37 -12.8233 2.00000
38 -12.6204 2.00000
39 -12.5468 2.00000
40 -10.0681 2.00000
41 -10.0137 2.00000
42 -9.6235 2.00000
43 -9.5216 2.00000
44 -9.3039 2.00000
45 -9.1898 2.00000
46 -8.3876 2.00000
47 -7.7088 2.00000
48 -7.2598 2.00000
49 -7.0072 2.00000
50 -6.9645 2.00000
51 -6.8777 2.00000
52 -6.6304 2.00000
53 -6.5718 2.00000
54 -6.5000 2.00000
55 -6.3736 2.00000
56 -6.1962 2.00000
57 -6.1359 2.00000
58 -5.8493 2.00000
59 -5.6923 2.00000
60 -5.5699 2.00000
61 -5.4571 2.00000
62 -5.3476 2.00000
63 -5.2611 2.00000
64 -5.0111 2.00000
65 -4.8792 2.00000
66 -4.8431 2.00000
67 -4.8126 2.00000
68 -4.6626 2.00000
69 -4.5924 2.00000
70 -4.5868 2.00000
71 -4.5533 2.00000
72 -4.3684 2.00000
73 -4.3107 2.00000
74 -4.2528 2.00000
75 -4.1982 2.00000
76 -4.1626 2.00000
77 -4.0206 2.00000
78 -3.9277 2.00000
79 -3.8836 2.00000
80 -3.8541 2.00000
81 -3.8129 2.00000
82 -3.7549 2.00000
83 -3.6764 2.00000
84 -3.6048 2.00000
85 -3.5416 2.00000
86 -3.5308 2.00000
87 -3.4546 2.00000
88 -3.3764 2.00000
89 -3.3294 2.00000
90 -3.2548 2.00000
91 -3.2074 2.00000
92 -3.0694 2.00000
93 -3.0137 2.00000
94 -2.9929 2.00000
95 -2.8850 2.00000
96 -2.8449 2.00000
97 -2.7665 2.00000
98 -2.7546 2.00000
99 -2.7244 2.00000
100 -2.6431 2.00000
101 -2.6199 2.00000
102 -2.5540 2.00000
103 -2.4673 2.00000
104 -2.3651 2.00000
105 -2.3466 2.00000
106 -2.2759 2.00000
107 -2.2481 2.00000
108 -2.1835 2.00000
109 -2.1009 2.00000
110 -2.0287 2.00000
111 -1.9902 2.00000
112 -1.9506 2.00000
113 -1.8442 2.00000
114 -1.7974 2.00000
115 -1.7152 2.00000
116 -1.7075 2.00000
117 -1.6580 2.00000
118 -1.5965 2.00000
119 -1.5692 2.00000
120 -1.5400 2.00000
121 -1.5213 2.00000
122 -1.4963 2.00000
123 -1.4160 2.00000
124 -1.3193 2.00000
125 -1.2965 2.00000
126 -1.2715 2.00000
127 -1.1890 2.00000
128 -1.1873 2.00000
129 -1.1337 2.00000
130 -1.0850 2.00000
131 -1.0575 2.00000
132 -1.0138 2.00000
133 -0.9926 2.00000
134 -0.9171 2.00000
135 -0.8704 2.00000
136 -0.8305 2.00000
137 -0.8145 2.00000
138 -0.7763 2.00000
139 -0.7490 2.00000
140 -0.6762 2.00000
141 -0.6382 2.00000
142 -0.6206 2.00000
143 -0.5651 2.00000
144 -0.5186 2.00000
145 -0.5016 2.00000
146 -0.4631 2.00000
147 -0.4241 2.00000
148 -0.4011 2.00000
149 -0.3899 2.00000
150 -0.3797 2.00000
151 -0.2943 2.00000
152 -0.2162 2.00000
153 -0.1696 2.00000
154 -0.1341 2.00000
155 -0.1037 2.00000
156 -0.0760 2.00000
157 -0.0334 2.00000
158 -0.0263 2.00000
159 0.0878 2.00000
160 0.1526 2.00000
161 0.1686 2.00000
162 0.2032 2.00000
163 0.2688 2.00000
164 0.3095 2.00000
165 0.3413 2.00000
166 0.4030 2.00000
167 0.4348 2.00000
168 0.4918 2.00000
169 0.5312 2.00000
170 0.5851 2.00000
171 0.6731 2.00000
172 0.7023 2.00000
173 0.7298 2.00000
174 0.7810 2.00000
175 0.8673 2.00000
176 0.9492 2.00000
177 1.0118 2.00000
178 1.1534 2.00000
179 1.2308 2.00000
180 1.2717 2.00000
181 1.4236 2.00000
182 1.5906 2.00000
183 1.7166 2.00000
184 1.7964 2.00000
185 1.9924 2.00000
186 2.3569 2.00000
187 2.6219 2.00000
188 2.9326 2.00000
189 3.5354 2.00002
190 4.2228 0.94088
191 5.4283 -0.00000
192 6.0225 -0.00000
193 6.1937 -0.00000
194 6.7061 -0.00000
195 6.8907 -0.00000
196 7.0250 -0.00000
197 7.0636 -0.00000
198 7.2582 -0.00000
199 7.4066 -0.00000
200 7.5709 -0.00000
201 7.9022 -0.00000
202 7.9975 -0.00000
203 8.0875 -0.00000
204 8.1728 -0.00000
205 8.2698 -0.00000
206 8.3048 -0.00000
207 8.3499 -0.00000
208 8.4054 -0.00000
209 8.4902 -0.00000
210 8.6031 -0.00000
211 8.7387 -0.00000
212 8.7791 -0.00000
213 8.8498 -0.00000
214 8.8775 -0.00000
215 8.9154 -0.00000
216 8.9713 -0.00000
217 9.0733 -0.00000
218 9.1350 -0.00000
219 9.1701 -0.00000
220 9.2348 -0.00000
221 9.2785 -0.00000
222 9.3867 -0.00000
223 9.4433 -0.00000
224 9.5087 -0.00000
225 9.5435 0.00000
226 9.5626 0.00000
227 9.6832 0.00000
228 9.8181 0.00000
229 9.8622 0.00000
230 9.8733 0.00000
231 9.9676 0.00000
232 10.0447 0.00000
233 10.0659 0.00000
234 10.1376 0.00000
235 10.1808 0.00000
236 10.2498 0.00000
237 10.3256 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.3327 2.00000
2 -18.0716 2.00000
3 -17.9276 2.00000
4 -17.8219 2.00000
5 -17.7496 2.00000
6 -17.5755 2.00000
7 -17.5366 2.00000
8 -17.4234 2.00000
9 -17.3150 2.00000
10 -17.2036 2.00000
11 -17.1741 2.00000
12 -17.1111 2.00000
13 -17.0846 2.00000
14 -16.9586 2.00000
15 -16.8966 2.00000
16 -16.8643 2.00000
17 -16.7800 2.00000
18 -16.7367 2.00000
19 -16.6760 2.00000
20 -16.6402 2.00000
21 -16.6063 2.00000
22 -16.5464 2.00000
23 -16.4914 2.00000
24 -16.4528 2.00000
25 -16.4049 2.00000
26 -16.3568 2.00000
27 -16.2977 2.00000
28 -16.2799 2.00000
29 -16.1945 2.00000
30 -16.1513 2.00000
31 -15.8050 2.00000
32 -14.1397 2.00000
33 -13.5860 2.00000
34 -13.2749 2.00000
35 -13.0402 2.00000
36 -13.0207 2.00000
37 -12.8233 2.00000
38 -12.6211 2.00000
39 -12.5461 2.00000
40 -10.0721 2.00000
41 -10.0150 2.00000
42 -9.6156 2.00000
43 -9.5141 2.00000
44 -9.2980 2.00000
45 -9.2171 2.00000
46 -8.3722 2.00000
47 -7.6693 2.00000
48 -7.2323 2.00000
49 -7.0564 2.00000
50 -6.9957 2.00000
51 -6.8314 2.00000
52 -6.7004 2.00000
53 -6.5596 2.00000
54 -6.4649 2.00000
55 -6.3127 2.00000
56 -6.2144 2.00000
57 -6.1738 2.00000
58 -5.9233 2.00000
59 -5.6844 2.00000
60 -5.5884 2.00000
61 -5.4602 2.00000
62 -5.3393 2.00000
63 -5.2236 2.00000
64 -5.0769 2.00000
65 -4.9108 2.00000
66 -4.8733 2.00000
67 -4.7651 2.00000
68 -4.6668 2.00000
69 -4.6092 2.00000
70 -4.5072 2.00000
71 -4.4662 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 0.008 0.017 -0.006 0.016 0.032 -0.011
26.261 36.647 0.012 0.023 -0.008 0.022 0.044 -0.015
0.008 0.012 4.233 -0.002 0.000 7.891 -0.003 0.000
0.017 0.023 -0.002 4.226 0.001 -0.003 7.879 0.001
-0.006 -0.008 0.000 0.001 4.232 0.000 0.001 7.889
0.016 0.022 7.891 -0.003 0.000 14.722 -0.005 -0.000
0.032 0.044 -0.003 7.879 0.001 -0.005 14.699 0.002
-0.011 -0.015 0.000 0.001 7.889 -0.000 0.002 14.718
total augmentation occupancy for first ion, spin component: 1
9.555 -4.876 0.830 2.969 -0.363 -0.329 -1.087 0.156
-4.876 2.859 -0.652 -2.162 0.301 0.232 0.695 -0.117
0.830 -0.652 3.554 1.276 2.011 -1.093 -0.425 -0.747
2.969 -2.162 1.276 4.347 -0.493 -0.430 -1.200 0.140
-0.363 0.301 2.011 -0.493 5.043 -0.748 0.137 -1.637
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0.156 -0.117 -0.747 0.140 -1.637 0.277 -0.039 0.552
------------------------ 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 -4149.53603 -4013.97569 -3732.78479 423.88563 -243.63529 355.08979
Hartree 2656.41150 2610.07999 2843.62520 44.18143 -189.25512 135.18573
E(xc) -1641.97146 -1641.37687 -1642.14968 0.36428 -0.13816 0.94186
Local -3770.81568 -3802.67649 -4342.13664 -434.38795 436.91379 -455.79375
n-local -106.10695 -103.16013 -99.76084 15.50969 0.17922 -1.08049
augment 91.04587 88.65916 86.87758 -3.41802 -0.85377 -1.08840
Kinetic 6449.13867 6389.54701 6409.58641 -56.99099 -6.13344 -41.01293
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.5435878 4.4746424 0.6349007 -10.8559363 -2.9227741 -7.7581778
in kB 8.4687709 6.8357755 0.9699186 -16.5842847 -4.4650334 -11.8519330
external PRESSURE = 5.4248217 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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0.266E+02 -.118E+02 -.405E+02 -.296E+02 0.127E+02 0.451E+02 0.303E+01 -.853E+00 -.460E+01 0.340E-03 0.717E-03 0.267E-03
0.113E+02 0.335E+02 -.182E+02 -.131E+02 -.379E+02 0.210E+02 0.174E+01 0.446E+01 -.278E+01 0.295E-03 -.405E-03 -.190E-03
0.472E+02 -.130E+02 0.358E+02 -.514E+02 0.133E+02 -.386E+02 0.431E+01 -.427E+00 0.272E+01 -.275E-03 0.602E-03 0.325E-03
0.173E+01 -.453E+02 0.169E+02 -.411E+01 0.500E+02 -.188E+02 0.235E+01 -.472E+01 0.186E+01 -.126E-03 -.611E-03 0.250E-03
0.176E+02 0.363E+02 0.297E+02 -.201E+02 -.396E+02 -.331E+02 0.257E+01 0.322E+01 0.341E+01 0.299E-03 0.587E-03 -.357E-04
0.263E+02 -.568E+02 -.425E+02 -.284E+02 0.622E+02 0.461E+02 0.189E+01 -.550E+01 -.376E+01 -.398E-03 0.577E-03 -.202E-04
0.258E+02 0.309E+02 0.552E+02 -.277E+02 -.349E+02 -.594E+02 0.200E+01 0.394E+01 0.425E+01 0.320E-03 0.339E-03 0.230E-03
-.450E+02 -.135E+01 -.908E+01 0.520E+02 0.746E+00 0.110E+02 -.691E+01 0.591E+00 -.183E+01 -.215E-03 0.278E-04 0.628E-04
-----------------------------------------------------------------------------------------------
0.243E+02 -.103E+03 -.119E+02 0.377E-12 -.894E-13 -.481E-12 -.242E+02 0.103E+03 0.119E+02 -.210E-02 -.115E-01 -.121E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.14315 6.44069 8.55719 0.060982 0.013862 0.028432
7.95396 5.44656 8.28917 -0.077719 0.096737 0.010546
3.55122 4.52814 -0.01245 -0.068050 -0.058843 -0.122384
2.11104 8.20924 2.68337 0.038938 0.034868 -0.024031
6.88530 8.40278 0.29374 -0.120659 -0.118090 -0.049412
6.21882 5.45321 6.77556 0.121562 0.086005 0.043442
2.16885 1.21817 5.11450 0.002054 -0.013904 -0.127252
5.32651 4.58096 2.68158 -0.090912 -0.001055 0.072513
5.44814 1.08956 9.44313 -0.057871 -0.036536 -0.022749
0.15731 4.91804 5.46030 -0.089524 0.026224 0.021233
4.39041 0.07659 6.92605 0.036474 -0.084199 0.037629
2.25536 2.45138 9.80279 -0.144810 -0.018848 -0.112923
10.04478 1.11598 8.95347 -0.129859 -0.029286 -0.075258
8.58748 8.87027 4.23015 -0.039396 -0.083108 -0.063322
6.02528 1.74452 2.12781 0.094887 -0.044083 -0.059952
9.95195 7.08426 0.71229 -0.006671 0.065852 -0.082891
8.81101 3.44997 7.43421 -0.039634 0.016224 -0.046977
6.19673 2.51850 7.02712 -0.064368 -0.101024 0.020368
1.39398 2.01602 2.34758 -0.106255 0.109341 0.032050
5.87258 8.21309 5.47184 -0.009812 0.046571 -0.030992
0.24434 9.49485 6.50814 0.055099 0.019560 -0.019514
5.02029 9.03247 2.64131 -0.013231 0.105320 0.061202
0.27247 6.92707 7.81095 -0.016033 0.051369 -0.168920
8.28842 5.92365 3.20014 0.035537 0.016074 0.101504
9.24051 1.24144 1.81504 0.021982 0.000155 0.020902
5.96776 7.45041 9.47045 -0.016687 -0.081798 -0.037796
3.78469 5.89378 9.26222 0.165912 0.050507 -0.186541
4.71924 4.61024 1.12824 0.105893 0.053975 0.184988
2.01253 0.97036 3.48349 -0.035534 -0.042184 -0.052609
2.33563 1.60100 1.04453 0.072895 0.013995 0.066959
3.67910 3.11277 9.22192 0.150482 -0.214492 0.048871
5.58524 3.94876 6.54731 -0.074170 0.001510 -0.019343
6.07581 8.23013 1.70968 0.003130 0.081190 -0.010788
6.20655 6.62063 5.61720 0.064790 0.039738 -0.184823
4.20538 0.43611 8.52835 0.062001 0.002625 -0.065757
5.11613 1.64315 0.77487 -0.093866 -0.024901 -0.143402
8.12124 7.52748 3.44162 0.095551 -0.139651 -0.050028
6.13573 2.35345 8.63934 0.048465 -0.001213 0.100929
5.34829 1.30691 6.35114 0.075941 -0.132300 0.048745
0.49290 6.63553 9.42326 -0.019837 -0.064130 -0.084744
1.48305 1.45049 8.76438 0.110838 0.135798 0.069619
5.49932 2.98088 3.05260 -0.038520 0.065202 -0.016805
8.79280 6.84470 7.65991 0.065111 0.075645 -0.044080
1.02253 7.94038 1.45080 0.000827 0.020137 -0.021439
7.75654 2.43821 6.60397 -0.045986 -0.054056 -0.026423
9.31623 2.57120 8.73510 -0.008774 -0.012207 0.062622
6.82507 5.25206 2.82000 0.107568 0.044316 0.135076
4.92945 8.35525 4.13345 -0.034256 0.062866 0.022165
5.01622 8.69039 6.82629 0.042241 0.104477 -0.005173
9.83368 8.54781 5.25966 -0.009100 0.049844 0.100098
3.51504 8.89421 1.99866 -0.004736 -0.041998 0.005007
5.69437 0.35240 2.90810 -0.059280 0.004774 0.046834
0.81581 5.83006 6.68157 -0.093337 0.026297 0.012110
9.96344 3.52596 6.26806 0.058700 0.002359 0.110462
8.96230 5.35754 4.61895 0.046067 -0.043435 -0.123444
9.71296 0.62197 0.33904 -0.039197 0.046371 -0.030278
6.77128 10.00034 9.55906 -0.046048 0.005093 0.054868
9.28621 0.07339 3.20938 -0.020021 -0.075230 0.059969
1.72948 4.15776 0.11384 0.021508 0.001978 0.333085
9.28030 10.02716 7.85256 -0.049883 -0.120548 -0.085127
4.05384 5.52587 3.67329 -0.193822 0.070874 -0.073368
7.21812 9.41130 5.30726 0.002194 -0.038326 -0.010540
9.40229 5.63059 1.73689 -0.053219 -0.101982 0.101860
8.58535 8.12067 0.43157 0.000475 0.005252 0.054209
3.17415 10.14969 5.75368 -0.016436 0.003574 0.112472
1.38645 4.53667 4.35641 -0.105316 0.017064 -0.011521
1.20507 8.34879 7.38718 -0.043837 0.014927 0.023834
7.69967 2.02347 1.67115 -0.028432 0.002173 0.083890
0.70366 0.87929 5.88605 0.099635 -0.010168 -0.048346
2.91405 2.76219 5.32528 0.211497 0.135781 0.105298
3.72929 5.12068 5.04730 -0.040099 0.130361 -0.059763
2.65015 4.10473 4.96079 0.028922 0.028783 -0.074543
8.98249 9.06908 0.31762 0.054649 -0.029118 -0.046176
3.16419 9.26754 5.23569 -0.009057 0.040208 -0.001638
2.03694 8.01816 6.88523 -0.094676 0.058377 0.082486
7.73007 2.76346 0.95342 -0.080459 -0.038950 0.077762
0.04627 1.65126 6.00568 -0.054055 0.024541 0.021777
6.95538 9.68058 8.52157 -0.066401 -0.040904 0.093340
9.35581 0.81973 4.03214 0.017448 0.013279 -0.000525
1.27091 4.68636 9.43282 0.022085 0.104653 0.066220
8.40483 0.40228 7.47238 0.047652 0.049596 0.024251
4.44702 6.54591 3.69755 0.079988 -0.106105 -0.050770
7.63465 9.62208 6.29153 -0.037582 -0.047810 0.025574
0.10986 5.09688 2.14283 0.080479 0.005263 -0.034574
7.62901 0.45473 9.83963 0.051205 0.036529 -0.021182
0.17753 9.89422 3.16646 0.011845 -0.075286 -0.042067
1.14333 4.31848 1.01374 0.003380 0.006562 0.006080
8.94468 9.15026 8.41358 -0.040410 0.041587 0.050406
3.12718 5.61183 3.04993 0.145657 -0.117414 -0.030783
6.75212 0.16877 4.93961 -0.033526 0.028720 -0.020419
8.87512 4.95928 1.03838 0.058303 -0.073483 -0.000100
3.43165 5.94494 5.58202 -0.140956 -0.059417 -0.176565
1.03789 3.84013 3.65689 0.080359 -0.004375 0.009440
3.89595 2.65758 5.59168 0.041113 -0.014505 0.046934
-----------------------------------------------------------------------------------
total drift: 0.027355 -0.025911 -0.032900
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.8769056534 eV
energy without entropy= -629.8219975692 energy(sigma->0) = -629.85860296
d Force = 0.5182738E-01[ 0.238E-01, 0.798E-01] d Energy = 0.5175722E-01 0.702E-04
d Force =-0.2275915E+01[-0.222E+01,-0.233E+01] d Ewald =-0.2276054E+01 0.138E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.051757 1 .order -0.051827 -0.079810 -0.023845
(g-gl).g = 0.150E+00 g.g = 0.158E+00 gl.gl = 0.173E+00
g(Force) = 0.158E+00 g(Stress)= 0.000E+00 ortho = 0.382E-02
gamma = 0.86620
trial = 0.49395
opt step = 0.70440 (harmonic = 0.70440) maximal distance =0.04015788
next E = -629.882056 (d E = -0.05691)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.2470056E-02 (-0.4226817E+00)
number of electron 379.0000040 magnetization
augmentation part 18.6765905 magnetization
free energy = -0.629874435396E+03 energy without entropy= -0.629819512676E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 2) ---------------------------------------
eigenvalue-minimisations : 4407
total energy-change (2. order) :-0.8254164E-02 (-0.9437168E-02)
number of electron 379.0000040 magnetization
augmentation part 18.6779593 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8669
0.8669
free energy = -0.629882689561E+03 energy without entropy= -0.629827766368E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 3) ---------------------------------------
eigenvalue-minimisations : 4560
total energy-change (2. order) : 0.6166448E-03 (-0.1769486E-03)
number of electron 379.0000040 magnetization
augmentation part 18.6775835 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4586
1.0191 1.8980
free energy = -0.629882072916E+03 energy without entropy= -0.629827150399E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 4) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.2511663E-03 (-0.1407708E-03)
number of electron 379.0000040 magnetization
augmentation part 18.6768682 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3095
2.1003 0.9141 0.9141
free energy = -0.629881821750E+03 energy without entropy= -0.629826900259E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 5) ---------------------------------------
eigenvalue-minimisations : 4362
total energy-change (2. order) :-0.2122579E-04 (-0.3538374E-04)
number of electron 379.0000040 magnetization
augmentation part 18.6770525 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2729
2.2951 0.8422 0.9771 0.9771
free energy = -0.629881842975E+03 energy without entropy= -0.629826921903E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 6) ---------------------------------------
eigenvalue-minimisations : 4353
total energy-change (2. order) : 0.1561370E-05 (-0.9756224E-05)
number of electron 379.0000040 magnetization
augmentation part 18.6770525 magnetization
free energy = -0.629881841414E+03 energy without entropy= -0.629826920526E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.9125 2 -84.8460 3 -86.8085 4 -86.0739 5 -86.5018
6 -86.3966 7 -86.1080 8 -86.6740 9 -86.5812 10 -86.5988
11 -87.0779 12 -86.4291 13 -86.5624 14 -85.8729 15 -86.9302
16 -86.4555 17 -86.2070 18 -86.7775 19 -85.9899 20 -86.7198
21 -85.8523 22 -87.0794 23 -86.6188 24 -86.6614 25 -86.3063
26 -73.1212 27 -73.3352 28 -72.9345 29 -72.6747 30 -72.5832
31 -72.4481 32 -72.9893 33 -72.7292 34 -73.0850 35 -72.9048
36 -72.7208 37 -72.5331 38 -72.6187 39 -73.0843 40 -72.4797
41 -72.7709 42 -72.7687 43 -72.1035 44 -72.6702 45 -72.6415
46 -72.6150 47 -72.7637 48 -73.0238 49 -73.1545 50 -72.1890
51 -72.6669 52 -72.9896 53 -72.6120 54 -72.5026 55 -72.6733
56 -73.0515 57 -50.0297 58 -50.2174 59 -50.0482 60 -49.9801
61 -50.7557 62 -49.8968 63 -50.1745 64 -64.8498 65 -65.0506
66 -64.5993 67 -64.6932 68 -65.3997 69 -64.5634 70 -65.0176
71 -64.6139 72 -29.1072 73 -35.7037 74 -36.0704 75 -35.6964
76 -36.1496 77 -35.5582 78 -34.5029 79 -34.5132 80 -34.1948
81 -34.4825 82 -34.0372 83 -34.4461 84 -34.3922 85 -34.4440
86 -34.4415 87 -34.2646 88 -34.2784 89 -33.6237 90 -34.2061
91 -34.2053 92 -35.1926 93 -35.2868 94 -35.5139
E-fermi : 4.2227 XC(G=0): -9.0547 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.3374 2.00000
2 -18.0665 2.00000
3 -17.9346 2.00000
4 -17.7800 2.00000
5 -17.7389 2.00000
6 -17.6401 2.00000
7 -17.5340 2.00000
8 -17.4156 2.00000
9 -17.2756 2.00000
10 -17.2288 2.00000
11 -17.1892 2.00000
12 -17.1120 2.00000
13 -17.0736 2.00000
14 -16.9708 2.00000
15 -16.8961 2.00000
16 -16.8390 2.00000
17 -16.7891 2.00000
18 -16.7233 2.00000
19 -16.6983 2.00000
20 -16.6557 2.00000
21 -16.5713 2.00000
22 -16.5317 2.00000
23 -16.4878 2.00000
24 -16.4522 2.00000
25 -16.4133 2.00000
26 -16.3719 2.00000
27 -16.2889 2.00000
28 -16.2782 2.00000
29 -16.2047 2.00000
30 -16.1462 2.00000
31 -15.7971 2.00000
32 -14.1513 2.00000
33 -13.6019 2.00000
34 -13.2640 2.00000
35 -13.0431 2.00000
36 -13.0182 2.00000
37 -12.8326 2.00000
38 -12.6118 2.00000
39 -12.5479 2.00000
40 -10.0624 2.00000
41 -10.0106 2.00000
42 -9.6254 2.00000
43 -9.5181 2.00000
44 -9.3070 2.00000
45 -9.1919 2.00000
46 -8.3962 2.00000
47 -7.7085 2.00000
48 -7.2615 2.00000
49 -7.0122 2.00000
50 -6.9642 2.00000
51 -6.8772 2.00000
52 -6.6296 2.00000
53 -6.5708 2.00000
54 -6.5023 2.00000
55 -6.3734 2.00000
56 -6.1962 2.00000
57 -6.1370 2.00000
58 -5.8473 2.00000
59 -5.6941 2.00000
60 -5.5680 2.00000
61 -5.4621 2.00000
62 -5.3497 2.00000
63 -5.2598 2.00000
64 -5.0117 2.00000
65 -4.8786 2.00000
66 -4.8402 2.00000
67 -4.8117 2.00000
68 -4.6644 2.00000
69 -4.5907 2.00000
70 -4.5843 2.00000
71 -4.5497 2.00000
72 -4.3669 2.00000
73 -4.3087 2.00000
74 -4.2496 2.00000
75 -4.1963 2.00000
76 -4.1651 2.00000
77 -4.0198 2.00000
78 -3.9248 2.00000
79 -3.8849 2.00000
80 -3.8532 2.00000
81 -3.8118 2.00000
82 -3.7526 2.00000
83 -3.6741 2.00000
84 -3.6055 2.00000
85 -3.5389 2.00000
86 -3.5310 2.00000
87 -3.4529 2.00000
88 -3.3728 2.00000
89 -3.3289 2.00000
90 -3.2537 2.00000
91 -3.2088 2.00000
92 -3.0717 2.00000
93 -3.0186 2.00000
94 -2.9923 2.00000
95 -2.8849 2.00000
96 -2.8441 2.00000
97 -2.7664 2.00000
98 -2.7556 2.00000
99 -2.7246 2.00000
100 -2.6453 2.00000
101 -2.6207 2.00000
102 -2.5541 2.00000
103 -2.4663 2.00000
104 -2.3677 2.00000
105 -2.3471 2.00000
106 -2.2741 2.00000
107 -2.2488 2.00000
108 -2.1820 2.00000
109 -2.1022 2.00000
110 -2.0284 2.00000
111 -1.9910 2.00000
112 -1.9522 2.00000
113 -1.8442 2.00000
114 -1.7976 2.00000
115 -1.7154 2.00000
116 -1.7041 2.00000
117 -1.6567 2.00000
118 -1.5983 2.00000
119 -1.5681 2.00000
120 -1.5407 2.00000
121 -1.5205 2.00000
122 -1.4960 2.00000
123 -1.4140 2.00000
124 -1.3190 2.00000
125 -1.2957 2.00000
126 -1.2714 2.00000
127 -1.1883 2.00000
128 -1.1847 2.00000
129 -1.1324 2.00000
130 -1.0869 2.00000
131 -1.0587 2.00000
132 -1.0134 2.00000
133 -0.9927 2.00000
134 -0.9153 2.00000
135 -0.8689 2.00000
136 -0.8332 2.00000
137 -0.8141 2.00000
138 -0.7751 2.00000
139 -0.7501 2.00000
140 -0.6792 2.00000
141 -0.6409 2.00000
142 -0.6218 2.00000
143 -0.5634 2.00000
144 -0.5185 2.00000
145 -0.5012 2.00000
146 -0.4617 2.00000
147 -0.4280 2.00000
148 -0.4022 2.00000
149 -0.3907 2.00000
150 -0.3829 2.00000
151 -0.2945 2.00000
152 -0.2155 2.00000
153 -0.1742 2.00000
154 -0.1350 2.00000
155 -0.1047 2.00000
156 -0.0753 2.00000
157 -0.0344 2.00000
158 -0.0243 2.00000
159 0.0897 2.00000
160 0.1521 2.00000
161 0.1693 2.00000
162 0.2052 2.00000
163 0.2713 2.00000
164 0.3097 2.00000
165 0.3434 2.00000
166 0.4065 2.00000
167 0.4358 2.00000
168 0.4937 2.00000
169 0.5303 2.00000
170 0.5840 2.00000
171 0.6735 2.00000
172 0.7049 2.00000
173 0.7286 2.00000
174 0.7815 2.00000
175 0.8683 2.00000
176 0.9521 2.00000
177 1.0128 2.00000
178 1.1505 2.00000
179 1.2321 2.00000
180 1.2654 2.00000
181 1.4298 2.00000
182 1.5896 2.00000
183 1.7166 2.00000
184 1.7941 2.00000
185 1.9918 2.00000
186 2.3533 2.00000
187 2.6224 2.00000
188 2.9197 2.00000
189 3.5348 2.00001
190 4.2296 0.94171
191 5.4333 -0.00000
192 6.0163 -0.00000
193 6.1936 -0.00000
194 6.7069 -0.00000
195 6.8935 -0.00000
196 7.0316 -0.00000
197 7.0643 -0.00000
198 7.2560 -0.00000
199 7.4100 -0.00000
200 7.5683 -0.00000
201 7.9022 -0.00000
202 7.9997 -0.00000
203 8.0872 -0.00000
204 8.1736 -0.00000
205 8.2708 -0.00000
206 8.3028 -0.00000
207 8.3493 -0.00000
208 8.4080 -0.00000
209 8.4930 -0.00000
210 8.5999 -0.00000
211 8.7352 -0.00000
212 8.7766 -0.00000
213 8.8522 -0.00000
214 8.8761 -0.00000
215 8.9145 -0.00000
216 8.9715 -0.00000
217 9.0718 -0.00000
218 9.1351 -0.00000
219 9.1706 -0.00000
220 9.2333 -0.00000
221 9.2767 -0.00000
222 9.3882 -0.00000
223 9.4459 -0.00000
224 9.5082 -0.00000
225 9.5430 -0.00000
226 9.5638 0.00000
227 9.6805 0.00000
228 9.8162 0.00000
229 9.8606 0.00000
230 9.8727 0.00000
231 9.9660 0.00000
232 10.0458 0.00000
233 10.0656 0.00000
234 10.1366 0.00000
235 10.1803 0.00000
236 10.2492 0.00000
237 10.3222 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.3311 2.00000
2 -18.0695 2.00000
3 -17.9296 2.00000
4 -17.8201 2.00000
5 -17.7538 2.00000
6 -17.5720 2.00000
7 -17.5367 2.00000
8 -17.4194 2.00000
9 -17.3165 2.00000
10 -17.2072 2.00000
11 -17.1733 2.00000
12 -17.1105 2.00000
13 -17.0824 2.00000
14 -16.9575 2.00000
15 -16.8939 2.00000
16 -16.8681 2.00000
17 -16.7829 2.00000
18 -16.7339 2.00000
19 -16.6754 2.00000
20 -16.6395 2.00000
21 -16.6019 2.00000
22 -16.5470 2.00000
23 -16.4884 2.00000
24 -16.4469 2.00000
25 -16.4012 2.00000
26 -16.3588 2.00000
27 -16.2970 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.820 26.260 0.009 0.017 -0.006 0.016 0.032 -0.011
26.260 36.646 0.012 0.023 -0.008 0.022 0.044 -0.015
0.009 0.012 4.233 -0.002 0.000 7.892 -0.003 0.000
0.017 0.023 -0.002 4.226 0.001 -0.003 7.879 0.001
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0.016 0.022 7.892 -0.003 0.000 14.722 -0.005 0.000
0.032 0.044 -0.003 7.879 0.001 -0.005 14.699 0.002
-0.011 -0.015 0.000 0.001 7.889 0.000 0.002 14.718
total augmentation occupancy for first ion, spin component: 1
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2.995 -2.179 1.275 4.381 -0.493 -0.431 -1.212 0.140
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0.163 -0.122 -0.750 0.140 -1.637 0.278 -0.039 0.551
------------------------ 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 -4151.28675 -4010.29459 -3733.77977 425.25627 -245.36648 353.28581
Hartree 2654.62940 2612.85150 2843.57286 45.38974 -190.15774 133.47310
E(xc) -1641.98302 -1641.38330 -1642.15961 0.36023 -0.13632 0.93334
Local -3767.30806 -3808.97301 -4341.38776 -437.10863 439.41112 -452.25259
n-local -106.01568 -103.05889 -99.74402 15.49010 0.16050 -0.99896
augment 91.04648 88.65840 86.87290 -3.40721 -0.84908 -1.08995
Kinetic 6449.18838 6389.37634 6409.80840 -56.74599 -6.22583 -40.85703
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.6484179 4.5541137 0.5606672 -10.7654717 -3.1638271 -7.5062735
in kB 8.6289168 6.9571814 0.8565142 -16.4460847 -4.8332827 -11.4671064
external PRESSURE = 5.4808708 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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0.307E+02 -.104E+02 0.163E+02 -.350E+02 0.132E+02 -.182E+02 0.433E+01 -.274E+01 0.190E+01 0.157E-03 -.376E-03 -.474E-03
0.496E+01 -.278E+02 0.103E+02 -.287E+01 0.331E+02 -.102E+02 -.199E+01 -.536E+01 -.198E+00 -.943E-03 0.192E-03 0.424E-03
-.154E+02 -.827E+01 -.352E+02 0.174E+02 0.928E+01 0.401E+02 -.211E+01 -.106E+01 -.492E+01 0.365E-04 -.359E-03 0.284E-03
-.361E+02 0.264E+02 -.108E+02 0.404E+02 -.289E+02 0.128E+02 -.423E+01 0.258E+01 -.210E+01 0.411E-03 0.906E-03 -.533E-04
-.294E+02 -.207E+02 -.112E+02 0.338E+02 0.239E+02 0.126E+02 -.432E+01 -.312E+01 -.142E+01 0.119E-03 -.585E-03 0.149E-03
-.369E+02 0.158E+02 0.767E+01 0.420E+02 -.175E+02 -.782E+01 -.501E+01 0.160E+01 0.108E+00 0.371E-03 -.803E-03 -.121E-03
0.263E+02 -.121E+02 -.406E+02 -.292E+02 0.129E+02 0.452E+02 0.299E+01 -.886E+00 -.460E+01 0.107E-02 0.129E-02 -.154E-03
0.113E+02 0.335E+02 -.182E+02 -.131E+02 -.379E+02 0.210E+02 0.174E+01 0.446E+01 -.277E+01 0.198E-03 -.627E-03 -.188E-03
0.472E+02 -.130E+02 0.359E+02 -.514E+02 0.134E+02 -.387E+02 0.433E+01 -.445E+00 0.270E+01 -.237E-03 0.859E-03 0.983E-03
0.160E+01 -.453E+02 0.169E+02 -.396E+01 0.500E+02 -.188E+02 0.233E+01 -.472E+01 0.187E+01 -.370E-03 -.375E-03 0.315E-03
0.174E+02 0.363E+02 0.296E+02 -.199E+02 -.396E+02 -.330E+02 0.256E+01 0.323E+01 0.341E+01 0.209E-03 0.761E-03 -.573E-04
0.265E+02 -.567E+02 -.420E+02 -.285E+02 0.619E+02 0.454E+02 0.192E+01 -.543E+01 -.368E+01 -.873E-03 0.393E-03 -.164E-03
0.256E+02 0.308E+02 0.550E+02 -.275E+02 -.346E+02 -.592E+02 0.196E+01 0.390E+01 0.420E+01 0.382E-03 0.134E-03 0.519E-03
-.447E+02 -.142E+01 -.898E+01 0.513E+02 0.840E+00 0.108E+02 -.680E+01 0.576E+00 -.181E+01 0.112E-03 -.230E-03 0.151E-03
-----------------------------------------------------------------------------------------------
0.261E+02 -.104E+03 -.116E+02 -.256E-12 0.540E-13 0.183E-12 -.261E+02 0.104E+03 0.116E+02 0.770E-02 -.184E-01 -.447E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.14526 6.44212 8.55258 0.072781 0.011266 0.029834
7.95144 5.44692 8.28738 -0.048144 0.108098 0.007125
3.55833 4.52659 -0.01495 -0.104387 -0.081732 -0.136239
2.10843 8.20932 2.68153 0.057949 0.039930 -0.009148
6.88316 8.40163 0.29442 -0.138981 -0.120255 0.007847
6.21889 5.45407 6.77233 0.100310 0.012092 0.045529
2.17023 1.21945 5.11502 -0.086020 0.007018 -0.139468
5.32765 4.58433 2.68180 -0.152722 -0.089667 -0.030236
5.44663 1.08931 9.44466 -0.051088 -0.028210 -0.019366
0.15714 4.91664 5.45902 -0.140850 0.010647 0.037124
4.38958 0.07725 6.92513 0.077895 -0.080470 0.087587
2.25393 2.45422 9.80567 -0.101650 -0.116881 -0.155161
10.04435 1.11606 8.95332 -0.172142 -0.003263 -0.055478
8.58691 8.86740 4.22972 -0.036512 -0.012246 -0.045887
6.02322 1.74549 2.12906 0.175615 -0.012235 -0.012158
9.95174 7.08387 0.71174 -0.036876 0.058128 -0.126519
8.81115 3.44992 7.43561 -0.011640 0.039556 -0.083238
6.19781 2.51833 7.02714 -0.096825 -0.116570 0.090114
1.39172 2.01512 2.34704 -0.114982 0.127703 0.036004
5.87075 8.21308 5.47283 0.018694 0.038450 -0.079016
0.24419 9.49707 6.50786 0.049689 -0.010081 -0.047895
5.01895 9.03426 2.64380 0.003686 0.140657 0.046513
0.27219 6.92835 7.80953 -0.050109 0.009071 -0.184997
8.28846 5.92124 3.19883 0.050264 0.051553 0.066200
9.23905 1.23909 1.81399 0.003960 0.020948 0.049672
5.96388 7.44809 9.47465 -0.000783 -0.059404 -0.028742
3.79124 5.88763 9.25617 0.118708 0.085466 -0.201824
4.72739 4.60954 1.12079 0.164232 0.071755 0.364725
2.01263 0.97422 3.48466 -0.036523 -0.073875 -0.059791
2.33455 1.59771 1.04532 0.064601 0.053908 0.025806
3.68115 3.11039 9.22312 0.124758 -0.263996 0.037611
5.58457 3.94698 6.54697 -0.070540 0.071042 -0.020698
6.07658 8.23178 1.71482 0.025986 0.085087 -0.071444
6.20860 6.62043 5.61475 0.054063 0.079335 -0.212222
4.20457 0.43696 8.52805 0.057415 -0.010983 -0.083084
5.11652 1.64141 0.77865 -0.144067 -0.036051 -0.264184
8.12331 7.52519 3.44312 0.079143 -0.195036 -0.084995
6.13543 2.35288 8.64109 0.059969 -0.000220 0.052205
5.35073 1.30579 6.35162 0.058086 -0.143895 0.043567
0.49285 6.63396 9.42160 -0.031999 -0.050786 -0.073261
1.48099 1.45386 8.76381 0.145056 0.165641 0.108621
5.49961 2.98339 3.05236 -0.054033 0.094176 -0.006880
8.79145 6.84608 7.65826 0.083915 0.064643 -0.032465
1.02153 7.94057 1.44872 0.003952 0.026218 -0.029805
7.75659 2.44003 6.60405 -0.016869 -0.067731 -0.033285
9.31376 2.57260 8.73716 0.014812 -0.064232 0.084187
6.82475 5.25213 2.81873 0.137715 0.073873 0.142023
4.92594 8.35563 4.13458 -0.022084 0.058391 0.061304
5.01651 8.68989 6.82728 0.002797 0.129468 0.007887
9.83387 8.54824 5.25853 0.015550 0.067786 0.142041
3.51432 8.89350 1.99971 -0.009381 -0.033678 -0.000407
5.69330 0.35623 2.91137 -0.099648 -0.102419 0.071826
0.81460 5.83191 6.67699 -0.099444 0.069753 0.067992
9.96670 3.52445 6.27028 0.018010 0.033388 0.123830
8.96124 5.35234 4.61433 0.086509 -0.068162 -0.061441
9.71200 0.62027 0.33928 -0.028663 0.044825 -0.080277
6.76962 9.99834 9.56027 -0.068204 0.016697 0.004018
9.28526 0.07170 3.20827 -0.041942 -0.094870 0.070127
1.73654 4.15975 0.11443 -0.007152 0.023970 0.477339
9.27901 10.02768 7.85192 -0.044336 -0.128763 -0.078481
4.05220 5.52441 3.67367 -0.192108 0.104470 -0.116764
7.21707 9.41048 5.30696 0.021495 -0.036563 -0.008210
9.40383 5.62953 1.73504 -0.054258 -0.126393 0.134698
8.58281 8.11963 0.43144 0.048300 -0.031428 0.057020
3.17394 10.15215 5.75271 0.017487 -0.042144 0.137720
1.38857 4.53778 4.36010 -0.137991 -0.056203 -0.116854
1.20439 8.35023 7.38757 -0.043095 0.026395 0.020919
7.69891 2.02293 1.67329 -0.033145 -0.011102 0.088327
0.70388 0.88177 5.88688 0.162220 -0.089914 -0.063596
2.91299 2.76224 5.32365 0.456927 0.166531 0.204289
3.72742 5.12327 5.04647 -0.028531 0.267504 0.127190
2.65173 4.10675 4.96648 -0.032583 -0.017773 -0.150805
8.98127 9.06683 0.31481 0.049330 -0.015012 -0.045626
3.16336 9.26987 5.23542 -0.009892 0.030608 -0.009470
2.03749 8.01964 6.88789 -0.091198 0.060259 0.077768
7.72831 2.76353 0.95692 -0.073178 -0.023734 0.061562
0.04561 1.65100 6.00429 -0.094864 0.082344 0.028981
6.95376 9.67765 8.52173 -0.076284 -0.026487 0.126723
9.35527 0.81647 4.03209 0.022739 0.020376 -0.002104
1.27695 4.68915 9.43847 -0.016585 0.151076 -0.016582
8.40405 0.40292 7.47082 0.044105 0.049097 0.029175
4.44415 6.54407 3.69766 0.099160 -0.073728 -0.053340
7.63546 9.62070 6.29147 -0.052861 -0.050744 0.001089
0.11094 5.09687 2.14602 0.063842 0.019767 -0.053621
7.62688 0.45352 9.83895 0.064396 0.039126 -0.012133
0.17541 9.89118 3.16324 0.033171 -0.078645 -0.036564
1.15533 4.32718 1.01773 0.017349 -0.010970 -0.020825
8.94397 9.14884 8.41136 -0.039436 0.061345 0.044719
3.12419 5.61369 3.05413 0.137026 -0.131562 -0.068858
6.75314 0.16880 4.93778 -0.028587 0.017763 -0.010759
8.87955 4.95531 1.03684 0.061715 -0.065738 0.003781
3.42053 5.95176 5.57778 -0.081350 -0.187269 -0.260726
1.04172 3.83744 3.65860 0.116524 0.056037 0.067034
3.89933 2.65746 5.59218 -0.137362 -0.002121 -0.004728
-----------------------------------------------------------------------------------
total drift: 0.015396 -0.035981 -0.030174
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.8818414140 eV
energy without entropy= -629.8269205257 energy(sigma->0) = -629.86353445
d Force = 0.4880134E-02[-0.399E-03, 0.102E-01] d Energy = 0.4935761E-02-0.556E-04
d Force =-0.9352874E+00[-0.925E+00,-0.946E+00] d Ewald =-0.9353002E+00 0.127E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.2569772E-02 (-0.2477112E+01)
number of electron 379.0000023 magnetization
augmentation part 18.6774171 magnetization
free energy = -0.629884412747E+03 energy without entropy= -0.629829449313E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 2) ---------------------------------------
eigenvalue-minimisations : 4389
total energy-change (2. order) :-0.4810278E-01 (-0.5477520E-01)
number of electron 379.0000023 magnetization
augmentation part 18.6827172 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8657
0.8657
free energy = -0.629932515527E+03 energy without entropy= -0.629877556299E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 3) ---------------------------------------
eigenvalue-minimisations : 4560
total energy-change (2. order) : 0.3773091E-02 (-0.9680385E-03)
number of electron 379.0000023 magnetization
augmentation part 18.6799281 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4750
1.0216 1.9284
free energy = -0.629928742436E+03 energy without entropy= -0.629873785119E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 4) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.1533629E-02 (-0.8436341E-03)
number of electron 379.0000023 magnetization
augmentation part 18.6767742 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3025
2.0449 0.9762 0.8864
free energy = -0.629927208807E+03 energy without entropy= -0.629872252682E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 5) ---------------------------------------
eigenvalue-minimisations : 4335
total energy-change (2. order) :-0.1399079E-03 (-0.2201036E-03)
number of electron 379.0000023 magnetization
augmentation part 18.6773268 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2489
2.2136 0.8463 0.9678 0.9678
free energy = -0.629927348715E+03 energy without entropy= -0.629872394098E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 6) ---------------------------------------
eigenvalue-minimisations : 4380
total energy-change (2. order) : 0.3923487E-05 (-0.4531261E-04)
number of electron 379.0000023 magnetization
augmentation part 18.6777972 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2598
2.2500 1.0826 1.0826 0.9420 0.9420
free energy = -0.629927344792E+03 energy without entropy= -0.629872391309E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.7221905E-05 (-0.3958260E-05)
number of electron 379.0000023 magnetization
augmentation part 18.6777972 magnetization
free energy = -0.629927337570E+03 energy without entropy= -0.629872383874E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.8971 2 -84.8571 3 -86.8259 4 -86.0736 5 -86.5051
6 -86.3947 7 -86.1112 8 -86.6505 9 -86.5674 10 -86.6068
11 -87.0645 12 -86.4298 13 -86.5931 14 -85.8823 15 -86.9419
16 -86.4502 17 -86.2238 18 -86.7776 19 -85.9941 20 -86.7142
21 -85.8548 22 -87.0903 23 -86.6107 24 -86.6107 25 -86.3197
26 -73.1532 27 -73.3582 28 -72.9030 29 -72.6877 30 -72.5496
31 -72.4473 32 -72.9628 33 -72.7235 34 -73.0664 35 -72.8971
36 -72.7144 37 -72.5477 38 -72.6017 39 -73.0817 40 -72.4606
41 -72.7866 42 -72.7453 43 -72.0982 44 -72.6759 45 -72.6486
46 -72.6237 47 -72.7291 48 -73.0238 49 -73.1700 50 -72.1828
51 -72.6734 52 -73.0069 53 -72.6234 54 -72.5205 55 -72.6886
56 -73.0620 57 -50.0224 58 -50.2280 59 -50.0640 60 -50.0000
61 -50.7478 62 -49.8966 63 -50.1509 64 -64.8447 65 -65.0497
66 -64.5902 67 -64.6967 68 -65.4119 69 -64.5779 70 -65.0071
71 -64.6039 72 -29.0926 73 -35.6980 74 -36.0734 75 -35.7273
76 -36.1699 77 -35.5313 78 -34.4932 79 -34.5179 80 -34.1729
81 -34.5011 82 -34.0599 83 -34.4367 84 -34.3594 85 -34.4229
86 -34.4458 87 -34.3496 88 -34.3031 89 -33.7031 90 -34.1840
91 -34.1792 92 -35.2258 93 -35.2800 94 -35.5559
E-fermi : 4.2130 XC(G=0): -9.0540 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.3340 2.00000
2 -18.0666 2.00000
3 -17.9436 2.00000
4 -17.7944 2.00000
5 -17.7378 2.00000
6 -17.6433 2.00000
7 -17.5369 2.00000
8 -17.4090 2.00000
9 -17.2828 2.00000
10 -17.2298 2.00000
11 -17.1843 2.00000
12 -17.1048 2.00000
13 -17.0783 2.00000
14 -16.9798 2.00000
15 -16.9002 2.00000
16 -16.8439 2.00000
17 -16.7818 2.00000
18 -16.7215 2.00000
19 -16.6892 2.00000
20 -16.6586 2.00000
21 -16.5604 2.00000
22 -16.5328 2.00000
23 -16.4748 2.00000
24 -16.4433 2.00000
25 -16.3933 2.00000
26 -16.3642 2.00000
27 -16.2873 2.00000
28 -16.2708 2.00000
29 -16.2159 2.00000
30 -16.1508 2.00000
31 -15.7857 2.00000
32 -14.1636 2.00000
33 -13.6104 2.00000
34 -13.2890 2.00000
35 -13.0504 2.00000
36 -13.0059 2.00000
37 -12.8444 2.00000
38 -12.6086 2.00000
39 -12.5533 2.00000
40 -10.0606 2.00000
41 -10.0097 2.00000
42 -9.6199 2.00000
43 -9.5119 2.00000
44 -9.3103 2.00000
45 -9.1936 2.00000
46 -8.4126 2.00000
47 -7.7127 2.00000
48 -7.2577 2.00000
49 -7.0256 2.00000
50 -6.9789 2.00000
51 -6.8742 2.00000
52 -6.6311 2.00000
53 -6.5628 2.00000
54 -6.4998 2.00000
55 -6.3744 2.00000
56 -6.1953 2.00000
57 -6.1385 2.00000
58 -5.8491 2.00000
59 -5.6888 2.00000
60 -5.5688 2.00000
61 -5.4702 2.00000
62 -5.3490 2.00000
63 -5.2615 2.00000
64 -5.0169 2.00000
65 -4.8793 2.00000
66 -4.8390 2.00000
67 -4.8157 2.00000
68 -4.6632 2.00000
69 -4.5852 2.00000
70 -4.5796 2.00000
71 -4.5462 2.00000
72 -4.3720 2.00000
73 -4.3010 2.00000
74 -4.2536 2.00000
75 -4.1928 2.00000
76 -4.1699 2.00000
77 -4.0164 2.00000
78 -3.9219 2.00000
79 -3.8892 2.00000
80 -3.8589 2.00000
81 -3.8147 2.00000
82 -3.7526 2.00000
83 -3.6757 2.00000
84 -3.6116 2.00000
85 -3.5434 2.00000
86 -3.5268 2.00000
87 -3.4551 2.00000
88 -3.3771 2.00000
89 -3.3333 2.00000
90 -3.2506 2.00000
91 -3.2058 2.00000
92 -3.0731 2.00000
93 -3.0149 2.00000
94 -2.9960 2.00000
95 -2.8856 2.00000
96 -2.8502 2.00000
97 -2.7657 2.00000
98 -2.7610 2.00000
99 -2.7351 2.00000
100 -2.6460 2.00000
101 -2.6203 2.00000
102 -2.5508 2.00000
103 -2.4638 2.00000
104 -2.3779 2.00000
105 -2.3379 2.00000
106 -2.2718 2.00000
107 -2.2466 2.00000
108 -2.1791 2.00000
109 -2.0996 2.00000
110 -2.0282 2.00000
111 -1.9933 2.00000
112 -1.9472 2.00000
113 -1.8532 2.00000
114 -1.8011 2.00000
115 -1.7219 2.00000
116 -1.7068 2.00000
117 -1.6582 2.00000
118 -1.6089 2.00000
119 -1.5638 2.00000
120 -1.5440 2.00000
121 -1.5190 2.00000
122 -1.4892 2.00000
123 -1.4139 2.00000
124 -1.3114 2.00000
125 -1.3011 2.00000
126 -1.2729 2.00000
127 -1.1943 2.00000
128 -1.1820 2.00000
129 -1.1295 2.00000
130 -1.0844 2.00000
131 -1.0588 2.00000
132 -1.0144 2.00000
133 -0.9928 2.00000
134 -0.9101 2.00000
135 -0.8617 2.00000
136 -0.8382 2.00000
137 -0.8141 2.00000
138 -0.7704 2.00000
139 -0.7494 2.00000
140 -0.6815 2.00000
141 -0.6424 2.00000
142 -0.6244 2.00000
143 -0.5615 2.00000
144 -0.5213 2.00000
145 -0.5016 2.00000
146 -0.4574 2.00000
147 -0.4308 2.00000
148 -0.4058 2.00000
149 -0.3858 2.00000
150 -0.3817 2.00000
151 -0.2946 2.00000
152 -0.2127 2.00000
153 -0.1704 2.00000
154 -0.1280 2.00000
155 -0.1048 2.00000
156 -0.0723 2.00000
157 -0.0355 2.00000
158 -0.0211 2.00000
159 0.0995 2.00000
160 0.1504 2.00000
161 0.1740 2.00000
162 0.2091 2.00000
163 0.2703 2.00000
164 0.3176 2.00000
165 0.3458 2.00000
166 0.4133 2.00000
167 0.4388 2.00000
168 0.4937 2.00000
169 0.5328 2.00000
170 0.5817 2.00000
171 0.6728 2.00000
172 0.7075 2.00000
173 0.7404 2.00000
174 0.7832 2.00000
175 0.8626 2.00000
176 0.9493 2.00000
177 1.0073 2.00000
178 1.1471 2.00000
179 1.2240 2.00000
180 1.2588 2.00000
181 1.4209 2.00000
182 1.5954 2.00000
183 1.7140 2.00000
184 1.7901 2.00000
185 1.9814 2.00000
186 2.3556 2.00000
187 2.6207 2.00000
188 2.9048 2.00000
189 3.5191 2.00001
190 4.2198 0.94263
191 5.4424 -0.00000
192 6.0121 -0.00000
193 6.1916 -0.00000
194 6.7060 -0.00000
195 6.8974 -0.00000
196 7.0357 -0.00000
197 7.0617 -0.00000
198 7.2639 -0.00000
199 7.4104 -0.00000
200 7.5751 -0.00000
201 7.9079 -0.00000
202 8.0061 -0.00000
203 8.0840 -0.00000
204 8.1809 -0.00000
205 8.2733 -0.00000
206 8.3002 -0.00000
207 8.3452 -0.00000
208 8.4176 -0.00000
209 8.5014 -0.00000
210 8.6072 -0.00000
211 8.7369 -0.00000
212 8.7737 -0.00000
213 8.8583 -0.00000
214 8.8759 -0.00000
215 8.9171 -0.00000
216 8.9738 -0.00000
217 9.0712 -0.00000
218 9.1347 -0.00000
219 9.1820 -0.00000
220 9.2370 -0.00000
221 9.2780 -0.00000
222 9.3913 -0.00000
223 9.4431 -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
18.821 26.261 0.009 0.017 -0.006 0.017 0.032 -0.011
26.261 36.647 0.012 0.023 -0.008 0.023 0.044 -0.015
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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 -4154.10084 -4007.79784 -3730.06493 425.46554 -239.77816 347.47221
Hartree 2651.68543 2615.47036 2847.21097 46.62570 -190.11070 129.57144
E(xc) -1642.02874 -1641.43868 -1642.22384 0.33520 -0.15775 0.92622
Local -3761.19826 -3813.97256 -4349.03199 -439.09360 434.49285 -442.70069
n-local -106.20302 -103.13539 -99.76204 15.63528 0.73099 -1.04944
augment 91.04892 88.65431 86.86046 -3.38243 -0.90975 -1.08517
Kinetic 6449.44290 6389.48629 6410.37021 -56.06407 -7.11997 -40.55179
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 6.0240535 4.6441555 0.7365023 -10.4783731 -2.8524856 -7.4172278
in kB 9.2027638 7.0947356 1.1251323 -16.0074928 -4.3576557 -11.3310739
external PRESSURE = 5.8075439 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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0.184E+02 0.633E+02 0.308E+02 -.185E+02 -.693E+02 -.344E+02 0.532E-01 0.605E+01 0.364E+01 -.745E-03 -.122E-03 0.497E-03
-.618E+02 0.256E+02 0.224E+02 0.676E+02 -.277E+02 -.256E+02 -.576E+01 0.214E+01 0.327E+01 -.251E-03 0.126E-03 0.366E-03
-.157E+02 -.613E+02 0.358E+02 0.159E+02 0.663E+02 -.406E+02 -.228E+00 -.498E+01 0.480E+01 0.559E-03 -.634E-03 -.685E-03
0.367E+02 -.353E+02 0.810E+01 -.412E+02 0.407E+02 -.735E+01 0.447E+01 -.538E+01 -.746E+00 -.902E-05 -.433E-03 0.367E-03
-.966E+01 0.201E+02 0.391E+02 0.105E+02 -.217E+02 -.439E+02 -.922E+00 0.157E+01 0.496E+01 0.164E-03 -.522E-03 -.341E-03
0.479E+01 -.427E+02 -.221E+02 -.436E+01 0.462E+02 0.260E+02 -.399E+00 -.341E+01 -.385E+01 0.414E-03 -.322E-03 0.813E-03
0.203E+02 -.185E+02 0.265E+02 -.227E+02 0.213E+02 -.305E+02 0.244E+01 -.276E+01 0.412E+01 0.250E-03 0.901E-03 -.707E-03
0.306E+02 -.106E+02 0.162E+02 -.349E+02 0.134E+02 -.181E+02 0.433E+01 -.277E+01 0.191E+01 0.564E-03 -.494E-03 -.141E-03
0.450E+01 -.282E+02 0.105E+02 -.233E+01 0.337E+02 -.104E+02 -.204E+01 -.539E+01 -.216E+00 -.155E-02 0.504E-03 0.264E-03
-.154E+02 -.822E+01 -.351E+02 0.175E+02 0.921E+01 0.400E+02 -.212E+01 -.105E+01 -.491E+01 0.745E-03 -.142E-03 0.672E-03
-.362E+02 0.261E+02 -.107E+02 0.405E+02 -.286E+02 0.127E+02 -.422E+01 0.254E+01 -.212E+01 0.641E-03 0.330E-03 -.499E-03
-.294E+02 -.206E+02 -.110E+02 0.337E+02 0.237E+02 0.124E+02 -.430E+01 -.311E+01 -.138E+01 0.674E-03 -.389E-03 -.275E-03
-.371E+02 0.158E+02 0.783E+01 0.421E+02 -.174E+02 -.800E+01 -.500E+01 0.161E+01 0.145E+00 0.403E-03 -.470E-03 0.114E-03
0.260E+02 -.127E+02 -.409E+02 -.292E+02 0.137E+02 0.459E+02 0.303E+01 -.989E+00 -.472E+01 0.940E-03 0.168E-03 -.528E-03
0.113E+02 0.334E+02 -.184E+02 -.131E+02 -.379E+02 0.212E+02 0.174E+01 0.448E+01 -.278E+01 0.506E-03 -.219E-03 -.335E-03
0.476E+02 -.131E+02 0.365E+02 -.521E+02 0.134E+02 -.395E+02 0.446E+01 -.467E+00 0.276E+01 -.674E-03 0.714E-03 0.416E-03
0.122E+01 -.452E+02 0.169E+02 -.351E+01 0.498E+02 -.188E+02 0.230E+01 -.469E+01 0.187E+01 0.337E-03 -.522E-03 0.376E-03
0.170E+02 0.363E+02 0.297E+02 -.194E+02 -.396E+02 -.331E+02 0.251E+01 0.325E+01 0.342E+01 0.798E-03 0.410E-03 -.485E-03
0.274E+02 -.573E+02 -.414E+02 -.296E+02 0.628E+02 0.448E+02 0.210E+01 -.552E+01 -.364E+01 -.998E-03 -.239E-03 0.239E-03
0.251E+02 0.310E+02 0.551E+02 -.269E+02 -.349E+02 -.592E+02 0.190E+01 0.393E+01 0.420E+01 0.183E-03 -.346E-04 0.309E-03
-.450E+02 -.108E+01 -.905E+01 0.520E+02 0.449E+00 0.109E+02 -.691E+01 0.630E+00 -.185E+01 -.123E-02 -.334E-03 0.575E-03
-----------------------------------------------------------------------------------------------
0.262E+02 -.106E+03 -.110E+02 0.426E-13 0.527E-12 0.265E-12 -.262E+02 0.106E+03 0.110E+02 0.365E-01 -.470E-02 0.167E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.15162 6.44545 8.54358 0.149330 -0.024127 -0.114759
7.94488 5.45047 8.28377 0.081799 0.108845 -0.001154
3.57070 4.52120 -0.02377 0.097523 -0.063609 0.034611
2.10440 8.21055 2.67740 0.052236 0.032071 0.025382
6.87504 8.39607 0.29605 -0.006882 -0.016845 0.088311
6.22164 5.45620 6.76668 -0.004719 -0.056477 -0.103098
2.17093 1.22235 5.11250 0.038283 0.141566 -0.048981
5.32610 4.58914 2.68150 -0.044178 -0.062779 -0.043668
5.44211 1.08805 9.44740 -0.000908 -0.034223 -0.096936
0.15312 4.91393 5.45727 -0.113020 -0.018381 0.047754
4.38983 0.07656 6.92543 0.072607 -0.026935 0.083611
2.24827 2.45721 9.80777 0.134166 -0.110606 0.058804
10.03899 1.11614 8.95158 -0.044433 0.021713 -0.036918
8.58474 8.86100 4.22762 0.009043 0.015040 0.041234
6.02339 1.74725 2.13141 0.023227 0.050735 0.012435
9.95035 7.08454 0.70730 -0.059496 -0.085210 -0.105146
8.81115 3.45085 7.43642 -0.030254 0.034621 -0.015312
6.19758 2.51497 7.02950 -0.105837 -0.000113 0.138033
1.38396 2.01651 2.34683 -0.025029 0.088701 -0.034571
5.86735 8.21406 5.47287 0.039998 0.008535 -0.087690
0.24516 9.50152 6.50603 0.042231 -0.056774 -0.042466
5.01621 9.04168 2.65026 -0.011782 0.011201 -0.029032
0.27030 6.93131 7.80174 -0.071287 -0.008277 -0.038601
8.28983 5.91746 3.19777 0.052478 -0.071511 -0.090544
9.23605 1.23465 1.81304 -0.004547 0.007534 0.081118
5.95563 7.44163 9.48281 0.054859 0.021994 0.037032
3.80820 5.87681 9.23814 -0.105137 -0.058232 -0.073734
4.74890 4.60992 1.11445 -0.052728 0.101204 0.181169
2.01191 0.98048 3.48561 -0.053601 -0.084350 -0.105206
2.33394 1.59215 1.04765 -0.034885 0.159346 -0.006726
3.68874 3.09852 9.22663 -0.030972 -0.218526 0.058669
5.58131 3.94507 6.54570 0.006786 0.103169 0.031882
6.07887 8.23747 1.72387 -0.020896 0.108976 -0.060807
6.21433 6.62204 5.60407 0.041029 0.042431 -0.134606
4.20435 0.43849 8.52527 0.016370 -0.029297 -0.037588
5.11364 1.63678 0.77982 -0.096460 -0.013600 -0.090421
8.12973 7.51531 3.44412 0.074165 0.009931 -0.046852
6.13634 2.35167 8.64617 0.077821 -0.003547 -0.042347
5.35739 1.29971 6.35376 0.044739 -0.127893 0.025402
0.49191 6.62930 9.41619 -0.058495 -0.014811 -0.098325
1.48039 1.46527 8.76539 -0.112501 0.022470 -0.000978
5.49884 2.99114 3.05169 -0.020633 -0.080887 -0.028365
8.79077 6.85068 7.65394 -0.002828 0.025534 -0.015253
1.01951 7.94164 1.44353 0.016932 0.035447 -0.043098
7.75626 2.44214 6.60335 0.015896 -0.059712 -0.012981
9.30893 2.57389 8.74371 -0.008589 -0.040924 0.016547
6.82761 5.25420 2.81971 -0.035638 0.020846 0.129689
4.91793 8.35794 4.13855 -0.022581 0.071516 0.051803
5.01721 8.69220 6.82957 0.012793 0.040736 -0.001138
9.83468 8.55089 5.25981 -0.037191 0.057825 0.077872
3.51255 8.89113 2.00192 0.038324 0.006805 -0.013619
5.68846 0.36169 2.92015 -0.095918 -0.056495 0.061949
0.80945 5.83764 6.66905 -0.083545 0.044414 0.040365
9.97407 3.52209 6.27820 -0.015418 0.082994 0.101964
8.96122 5.33957 4.60295 0.143227 -0.115502 0.125493
9.70921 0.61782 0.33770 -0.029611 0.045253 -0.091140
6.76434 9.99452 9.56293 -0.027401 0.034910 -0.001420
9.28216 0.06567 3.20774 -0.015431 -0.063138 0.018202
1.75130 4.16457 0.12802 0.068643 0.099983 0.056004
9.27513 10.02547 7.84854 0.024912 -0.018518 -0.062500
4.04375 5.52400 3.67147 0.047563 0.067828 -0.005401
7.21541 9.40779 5.30612 0.027143 0.026214 -0.050522
9.40569 5.62403 1.73461 0.007629 -0.062326 0.068082
8.57868 8.11663 0.43263 0.023733 -0.030984 0.025101
3.17394 10.15627 5.75422 0.005014 -0.061474 0.102695
1.38950 4.53868 4.36489 -0.076553 -0.112706 -0.102669
1.20183 8.35395 7.38893 -0.079286 0.064933 0.050357
7.69645 2.02151 1.68009 0.015449 -0.031069 0.067222
0.70852 0.88471 5.88698 -0.043417 0.032302 0.002288
2.92256 2.76667 5.32546 0.161814 0.068459 0.133214
3.72271 5.13567 5.04801 0.007542 0.047778 0.127296
2.65423 4.11058 4.97462 -0.026824 -0.004124 -0.206032
8.97996 9.06166 0.30767 0.012818 -0.010417 -0.038373
3.16135 9.27559 5.23460 -0.000467 0.013514 -0.007792
2.03630 8.02434 6.89553 -0.008438 0.043266 0.032484
7.72271 2.76307 0.96595 -0.053567 0.009496 0.033795
0.04175 1.65260 6.00212 0.029991 -0.032221 -0.002832
6.94835 9.67078 8.52535 -0.079789 -0.015207 0.112187
9.35472 0.81008 4.03193 0.029670 0.008833 -0.010142
1.28932 4.69898 9.45002 0.036819 0.086289 0.089386
8.40354 0.40554 7.46827 0.010393 0.043183 0.022837
4.44064 6.53829 3.69653 0.130160 0.053122 -0.084864
7.63581 9.61645 6.29137 -0.068890 -0.054498 -0.037924
0.11487 5.09736 2.15138 0.047542 0.032820 -0.072448
7.62403 0.45197 9.83720 0.011137 -0.013330 -0.010264
0.17180 9.88272 3.15548 0.025142 -0.072410 -0.017977
1.18119 4.34533 1.02564 -0.126463 0.017927 0.225455
8.94147 9.14740 8.40781 -0.056376 0.038675 0.053367
3.12140 5.61423 3.06126 -0.066275 -0.121886 -0.233773
6.75456 0.16932 4.93361 0.010080 -0.050547 0.029834
8.89052 4.94522 1.03367 0.056834 -0.058006 0.024385
3.39488 5.96137 5.56206 -0.105526 -0.014268 -0.173207
1.05284 3.83321 3.66396 0.083006 0.056571 0.040412
3.90294 2.65714 5.59310 0.065806 -0.000784 0.044464
-----------------------------------------------------------------------------------
total drift: 0.001331 -0.049086 -0.032420
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.9273375700 eV
energy without entropy= -629.8723838744 energy(sigma->0) = -629.90901967
d Force = 0.4523248E-01[ 0.232E-01, 0.672E-01] d Energy = 0.4549616E-01-0.264E-03
d Force =-0.3397029E+01[-0.328E+01,-0.351E+01] d Ewald =-0.3397504E+01 0.474E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.045496 1 .order -0.045232 -0.067234 -0.023231
(g-gl).g = 0.132E+00 g.g = 0.127E+00 gl.gl = 0.158E+00
g(Force) = 0.127E+00 g(Stress)= 0.000E+00 ortho =-0.190E-02
gamma = 0.83165
trial = 0.53604
opt step = 0.80454 (harmonic = 0.81903) maximal distance =0.03881844
next E = -629.933189 (d E = -0.05135)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.4482209E-02 (-0.6218112E+00)
number of electron 379.0000026 magnetization
augmentation part 18.6777269 magnetization
free energy = -0.629922862583E+03 energy without entropy= -0.629867887366E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 2) ---------------------------------------
eigenvalue-minimisations : 4380
total energy-change (2. order) :-0.1201294E-01 (-0.1370117E-01)
number of electron 379.0000026 magnetization
augmentation part 18.6793993 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8701
0.8701
free energy = -0.629934875526E+03 energy without entropy= -0.629879902692E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 3) ---------------------------------------
eigenvalue-minimisations : 4569
total energy-change (2. order) : 0.9411695E-03 (-0.2441967E-03)
number of electron 379.0000026 magnetization
augmentation part 18.6786377 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4718
1.0243 1.9193
free energy = -0.629933934356E+03 energy without entropy= -0.629878962221E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 4) ---------------------------------------
eigenvalue-minimisations : 4425
total energy-change (2. order) : 0.3847049E-03 (-0.2062953E-03)
number of electron 379.0000026 magnetization
augmentation part 18.6775936 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3051
2.0565 0.9775 0.8813
free energy = -0.629933549652E+03 energy without entropy= -0.629878578029E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 5) ---------------------------------------
eigenvalue-minimisations : 4344
total energy-change (2. order) :-0.3735794E-04 (-0.5527811E-04)
number of electron 379.0000026 magnetization
augmentation part 18.6777295 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2419
2.2129 0.8490 0.9530 0.9530
free energy = -0.629933587010E+03 energy without entropy= -0.629878616174E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 6) ---------------------------------------
eigenvalue-minimisations : 4344
total energy-change (2. order) : 0.1657831E-05 (-0.1111469E-04)
number of electron 379.0000026 magnetization
augmentation part 18.6779195 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2611
2.2452 1.0943 1.0943 0.9357 0.9357
free energy = -0.629933585352E+03 energy without entropy= -0.629878615060E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 7) ---------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) : 0.1919281E-05 (-0.9386300E-06)
number of electron 379.0000026 magnetization
augmentation part 18.6779195 magnetization
free energy = -0.629933583432E+03 energy without entropy= -0.629878613073E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.8895 2 -84.8628 3 -86.8338 4 -86.0735 5 -86.5068
6 -86.3939 7 -86.1128 8 -86.6381 9 -86.5607 10 -86.6108
11 -87.0581 12 -86.4310 13 -86.6091 14 -85.8871 15 -86.9469
16 -86.4474 17 -86.2324 18 -86.7776 19 -85.9963 20 -86.7114
21 -85.8570 22 -87.0955 23 -86.6073 24 -86.5848 25 -86.3264
26 -73.1690 27 -73.3688 28 -72.8868 29 -72.6937 30 -72.5333
31 -72.4472 32 -72.9491 33 -72.7199 34 -73.0569 35 -72.8936
36 -72.7110 37 -72.5546 38 -72.5931 39 -73.0803 40 -72.4511
41 -72.7946 42 -72.7324 43 -72.0964 44 -72.6789 45 -72.6520
46 -72.6287 47 -72.7113 48 -73.0236 49 -73.1779 50 -72.1799
51 -72.6762 52 -73.0152 53 -72.6291 54 -72.5295 55 -72.6958
56 -73.0677 57 -50.0191 58 -50.2333 59 -50.0719 60 -50.0104
61 -50.7434 62 -49.8967 63 -50.1392 64 -64.8424 65 -65.0494
66 -64.5856 67 -64.6992 68 -65.4176 69 -64.5854 70 -65.0017
71 -64.5992 72 -29.0851 73 -35.6951 74 -36.0749 75 -35.7435
76 -36.1800 77 -35.5185 78 -34.4887 79 -34.5206 80 -34.1621
81 -34.5114 82 -34.0701 83 -34.4323 84 -34.3418 85 -34.4125
86 -34.4483 87 -34.3938 88 -34.3166 89 -33.7433 90 -34.1730
91 -34.1650 92 -35.2399 93 -35.2765 94 -35.5778
E-fermi : 4.2081 XC(G=0): -9.0537 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.3326 2.00000
2 -18.0666 2.00000
3 -17.9492 2.00000
4 -17.8014 2.00000
5 -17.7372 2.00000
6 -17.6452 2.00000
7 -17.5382 2.00000
8 -17.4063 2.00000
9 -17.2864 2.00000
10 -17.2305 2.00000
11 -17.1814 2.00000
12 -17.1017 2.00000
13 -17.0796 2.00000
14 -16.9841 2.00000
15 -16.9023 2.00000
16 -16.8463 2.00000
17 -16.7781 2.00000
18 -16.7202 2.00000
19 -16.6839 2.00000
20 -16.6599 2.00000
21 -16.5548 2.00000
22 -16.5332 2.00000
23 -16.4678 2.00000
24 -16.4379 2.00000
25 -16.3834 2.00000
26 -16.3592 2.00000
27 -16.2872 2.00000
28 -16.2646 2.00000
29 -16.2204 2.00000
30 -16.1527 2.00000
31 -15.7804 2.00000
32 -14.1691 2.00000
33 -13.6147 2.00000
34 -13.3013 2.00000
35 -13.0538 2.00000
36 -12.9997 2.00000
37 -12.8507 2.00000
38 -12.6070 2.00000
39 -12.5562 2.00000
40 -10.0603 2.00000
41 -10.0099 2.00000
42 -9.6195 2.00000
43 -9.5088 2.00000
44 -9.3101 2.00000
45 -9.1932 2.00000
46 -8.4199 2.00000
47 -7.7148 2.00000
48 -7.2555 2.00000
49 -7.0332 2.00000
50 -6.9847 2.00000
51 -6.8723 2.00000
52 -6.6324 2.00000
53 -6.5588 2.00000
54 -6.4986 2.00000
55 -6.3749 2.00000
56 -6.1947 2.00000
57 -6.1391 2.00000
58 -5.8499 2.00000
59 -5.6863 2.00000
60 -5.5692 2.00000
61 -5.4741 2.00000
62 -5.3486 2.00000
63 -5.2620 2.00000
64 -5.0195 2.00000
65 -4.8809 2.00000
66 -4.8377 2.00000
67 -4.8172 2.00000
68 -4.6627 2.00000
69 -4.5813 2.00000
70 -4.5766 2.00000
71 -4.5443 2.00000
72 -4.3741 2.00000
73 -4.2971 2.00000
74 -4.2555 2.00000
75 -4.1910 2.00000
76 -4.1719 2.00000
77 -4.0147 2.00000
78 -3.9212 2.00000
79 -3.8902 2.00000
80 -3.8620 2.00000
81 -3.8158 2.00000
82 -3.7525 2.00000
83 -3.6765 2.00000
84 -3.6148 2.00000
85 -3.5459 2.00000
86 -3.5248 2.00000
87 -3.4558 2.00000
88 -3.3792 2.00000
89 -3.3355 2.00000
90 -3.2497 2.00000
91 -3.2038 2.00000
92 -3.0747 2.00000
93 -3.0132 2.00000
94 -2.9966 2.00000
95 -2.8863 2.00000
96 -2.8531 2.00000
97 -2.7667 2.00000
98 -2.7621 2.00000
99 -2.7400 2.00000
100 -2.6460 2.00000
101 -2.6199 2.00000
102 -2.5493 2.00000
103 -2.4626 2.00000
104 -2.3830 2.00000
105 -2.3330 2.00000
106 -2.2706 2.00000
107 -2.2454 2.00000
108 -2.1774 2.00000
109 -2.0981 2.00000
110 -2.0281 2.00000
111 -1.9947 2.00000
112 -1.9445 2.00000
113 -1.8579 2.00000
114 -1.8027 2.00000
115 -1.7255 2.00000
116 -1.7080 2.00000
117 -1.6593 2.00000
118 -1.6141 2.00000
119 -1.5614 2.00000
120 -1.5455 2.00000
121 -1.5183 2.00000
122 -1.4855 2.00000
123 -1.4137 2.00000
124 -1.3075 2.00000
125 -1.3042 2.00000
126 -1.2736 2.00000
127 -1.1990 2.00000
128 -1.1792 2.00000
129 -1.1270 2.00000
130 -1.0829 2.00000
131 -1.0589 2.00000
132 -1.0146 2.00000
133 -0.9924 2.00000
134 -0.9075 2.00000
135 -0.8582 2.00000
136 -0.8409 2.00000
137 -0.8141 2.00000
138 -0.7675 2.00000
139 -0.7487 2.00000
140 -0.6828 2.00000
141 -0.6434 2.00000
142 -0.6256 2.00000
143 -0.5604 2.00000
144 -0.5227 2.00000
145 -0.5020 2.00000
146 -0.4556 2.00000
147 -0.4318 2.00000
148 -0.4076 2.00000
149 -0.3841 2.00000
150 -0.3784 2.00000
151 -0.2941 2.00000
152 -0.2114 2.00000
153 -0.1681 2.00000
154 -0.1241 2.00000
155 -0.1046 2.00000
156 -0.0707 2.00000
157 -0.0360 2.00000
158 -0.0191 2.00000
159 0.1046 2.00000
160 0.1498 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 0.017 -0.006 0.017 0.032 -0.011
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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 -4155.59156 -4006.55108 -3728.20595 425.50051 -236.93583 344.60058
Hartree 2650.16946 2616.75539 2849.03019 47.23337 -190.03725 127.65022
E(xc) -1642.04675 -1641.46209 -1642.25132 0.32288 -0.16835 0.92255
Local -3758.00578 -3816.44952 -4352.85247 -440.01599 431.92663 -437.98392
n-local -106.30270 -103.18034 -99.79163 15.70618 1.01209 -1.08130
augment 91.04591 88.64944 86.85342 -3.36912 -0.93984 -1.08276
Kinetic 6449.54195 6389.52448 6410.63424 -55.71113 -7.56503 -40.39888
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 6.1881937 4.6639593 0.7941466 -10.3333008 -2.7075804 -7.3735137
in kB 9.4535160 7.1249892 1.2131937 -15.7858702 -4.1362884 -11.2642934
external PRESSURE = 5.9305663 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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0.536E+02 0.513E+02 0.589E+01 -.555E+02 -.464E+02 -.259E+01 0.197E+01 -.505E+01 -.321E+01 -.174E-02 0.920E-04 0.212E-02
0.179E+02 -.591E+02 0.121E+03 -.126E+02 0.740E+02 -.128E+03 -.531E+01 -.151E+02 0.677E+01 -.116E-04 0.171E-02 0.283E-02
-.116E+03 -.278E+01 -.682E+02 0.117E+03 0.131E+02 0.846E+02 -.898E+00 -.103E+02 -.163E+02 -.326E-03 0.103E-02 0.705E-03
-.819E+02 -.771E+02 -.476E+02 0.824E+02 0.725E+02 0.561E+02 -.416E+00 0.457E+01 -.842E+01 0.323E-03 -.313E-02 0.965E-03
0.185E+02 -.177E+02 0.204E+02 -.150E+02 0.142E+02 -.194E+02 -.367E+01 0.356E+01 -.934E+00 0.140E-02 -.139E-02 0.106E-02
0.127E+02 -.402E+01 -.203E+02 -.202E+02 0.514E+01 0.214E+02 0.745E+01 -.110E+01 -.101E+01 0.142E-02 0.240E-03 0.276E-02
0.525E+01 -.405E+02 -.763E+02 0.116E+02 0.279E+02 0.887E+02 -.168E+02 0.125E+02 -.122E+02 -.539E-02 0.501E-02 0.265E-02
0.117E+02 -.188E+02 -.647E+01 -.112E+02 0.193E+02 0.615E+01 -.543E+00 -.493E+00 0.831E-01 -.140E-02 0.731E-03 0.130E-02
-.258E+02 -.359E+02 0.278E+01 0.284E+02 0.421E+02 -.361E+01 -.268E+01 -.616E+01 0.789E+00 0.431E-03 0.221E-03 -.244E-03
0.185E+02 0.632E+02 0.308E+02 -.186E+02 -.693E+02 -.345E+02 0.607E-01 0.605E+01 0.365E+01 -.415E-03 -.391E-04 0.286E-03
-.620E+02 0.256E+02 0.222E+02 0.678E+02 -.277E+02 -.254E+02 -.579E+01 0.215E+01 0.326E+01 -.172E-03 0.935E-04 0.221E-03
-.157E+02 -.613E+02 0.359E+02 0.159E+02 0.663E+02 -.406E+02 -.217E+00 -.499E+01 0.480E+01 0.305E-03 -.366E-03 -.382E-03
0.368E+02 -.350E+02 0.823E+01 -.412E+02 0.403E+02 -.752E+01 0.446E+01 -.533E+01 -.733E+00 0.803E-05 -.244E-03 0.215E-03
-.971E+01 0.202E+02 0.390E+02 0.106E+02 -.217E+02 -.439E+02 -.922E+00 0.158E+01 0.496E+01 0.945E-04 -.254E-03 -.203E-03
0.469E+01 -.427E+02 -.222E+02 -.426E+01 0.461E+02 0.260E+02 -.403E+00 -.341E+01 -.385E+01 0.235E-03 -.177E-03 0.438E-03
0.202E+02 -.185E+02 0.263E+02 -.226E+02 0.213E+02 -.303E+02 0.242E+01 -.275E+01 0.408E+01 0.142E-03 0.481E-03 -.381E-03
0.305E+02 -.107E+02 0.162E+02 -.348E+02 0.136E+02 -.181E+02 0.432E+01 -.279E+01 0.191E+01 0.319E-03 -.269E-03 -.683E-04
0.427E+01 -.284E+02 0.106E+02 -.206E+01 0.340E+02 -.104E+02 -.206E+01 -.540E+01 -.224E+00 -.841E-03 0.272E-03 0.153E-03
-.155E+02 -.819E+01 -.351E+02 0.175E+02 0.918E+01 0.400E+02 -.212E+01 -.104E+01 -.490E+01 0.418E-03 -.553E-04 0.392E-03
-.363E+02 0.259E+02 -.106E+02 0.405E+02 -.284E+02 0.126E+02 -.422E+01 0.252E+01 -.213E+01 0.363E-03 0.163E-03 -.247E-03
-.294E+02 -.205E+02 -.109E+02 0.337E+02 0.236E+02 0.123E+02 -.429E+01 -.310E+01 -.136E+01 0.370E-03 -.190E-03 -.165E-03
-.371E+02 0.157E+02 0.791E+01 0.422E+02 -.174E+02 -.809E+01 -.499E+01 0.161E+01 0.163E+00 0.215E-03 -.236E-03 0.660E-04
0.259E+02 -.131E+02 -.411E+02 -.292E+02 0.141E+02 0.462E+02 0.305E+01 -.104E+01 -.478E+01 0.503E-03 0.852E-04 -.290E-03
0.113E+02 0.334E+02 -.185E+02 -.131E+02 -.379E+02 0.213E+02 0.174E+01 0.449E+01 -.278E+01 0.294E-03 -.857E-04 -.200E-03
0.478E+02 -.131E+02 0.368E+02 -.525E+02 0.134E+02 -.399E+02 0.453E+01 -.478E+00 0.279E+01 -.375E-03 0.374E-03 0.226E-03
0.103E+01 -.451E+02 0.169E+02 -.328E+01 0.497E+02 -.187E+02 0.229E+01 -.468E+01 0.187E+01 0.177E-03 -.247E-03 0.213E-03
0.167E+02 0.363E+02 0.297E+02 -.192E+02 -.396E+02 -.331E+02 0.248E+01 0.326E+01 0.342E+01 0.430E-03 0.190E-03 -.282E-03
0.279E+02 -.576E+02 -.410E+02 -.302E+02 0.632E+02 0.445E+02 0.220E+01 -.556E+01 -.361E+01 -.548E-03 -.870E-04 0.164E-03
0.249E+02 0.311E+02 0.551E+02 -.267E+02 -.350E+02 -.592E+02 0.187E+01 0.394E+01 0.419E+01 0.842E-04 -.401E-04 0.161E-03
-.452E+02 -.907E+00 -.909E+01 0.523E+02 0.249E+00 0.110E+02 -.697E+01 0.658E+00 -.187E+01 -.653E-03 -.208E-03 0.333E-03
-----------------------------------------------------------------------------------------------
0.262E+02 -.107E+03 -.107E+02 -.107E-12 -.140E-12 0.338E-13 -.262E+02 0.107E+03 0.107E+02 0.190E-01 -.242E-02 0.839E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.15480 6.44712 8.53908 0.190241 -0.032513 -0.179622
7.94159 5.45225 8.28196 0.143127 0.113331 -0.003598
3.57689 4.51851 -0.02819 0.196549 -0.051569 0.121966
2.10238 8.21116 2.67534 0.050758 0.028343 0.041583
6.87098 8.39328 0.29687 0.055099 0.039165 0.138294
6.22302 5.45727 6.76385 -0.057110 -0.089054 -0.180525
2.17128 1.22380 5.11125 0.105754 0.207576 -0.002308
5.32532 4.59155 2.68134 0.010815 -0.051855 -0.047814
5.43985 1.08742 9.44877 0.025117 -0.035145 -0.139467
0.15111 4.91258 5.45639 -0.099223 -0.037267 0.048653
4.38995 0.07622 6.92559 0.068081 -0.000588 0.082388
2.24543 2.45871 9.80882 0.256695 -0.105901 0.168908
10.03630 1.11618 8.95071 0.021449 0.032131 -0.024943
8.58365 8.85779 4.22656 0.026354 0.023813 0.082783
6.02347 1.74813 2.13259 -0.052719 0.080541 0.025053
9.94966 7.08487 0.70508 -0.069094 -0.159228 -0.093034
8.81115 3.45131 7.43683 -0.039458 0.031318 0.016534
6.19746 2.51329 7.03069 -0.110112 0.059978 0.157704
1.38007 2.01721 2.34672 0.015623 0.070361 -0.070925
5.86564 8.21455 5.47288 0.051095 -0.008399 -0.092629
0.24564 9.50374 6.50511 0.040545 -0.077005 -0.044129
5.01484 9.04539 2.65349 -0.017800 -0.053325 -0.057413
0.26936 6.93279 7.79783 -0.083047 -0.017031 0.036403
8.29052 5.91557 3.19723 0.052895 -0.133156 -0.171345
9.23455 1.23242 1.81256 -0.012591 0.003269 0.093085
5.95150 7.43839 9.48690 0.080149 0.061891 0.068002
3.81669 5.87140 9.22910 -0.216515 -0.130499 -0.008802
4.75968 4.61011 1.11128 -0.158404 0.115234 0.094324
2.01155 0.98361 3.48608 -0.062679 -0.089697 -0.129424
2.33364 1.58936 1.04882 -0.084504 0.211753 -0.023642
3.69254 3.09258 9.22838 -0.110694 -0.194001 0.067383
5.57967 3.94411 6.54507 0.045632 0.119876 0.057432
6.08002 8.24032 1.72840 -0.044427 0.120654 -0.058417
6.21720 6.62285 5.59872 0.035571 0.026087 -0.095265
4.20424 0.43925 8.52387 -0.004445 -0.039265 -0.015052
5.11220 1.63447 0.78041 -0.073749 -0.002765 -0.004842
8.13295 7.51035 3.44462 0.071228 0.115262 -0.028084
6.13680 2.35106 8.64871 0.086507 -0.005590 -0.089016
5.36073 1.29666 6.35483 0.037631 -0.121068 0.015482
0.49143 6.62697 9.41348 -0.071980 0.003978 -0.111422
1.48008 1.47099 8.76618 -0.240599 -0.051546 -0.055174
5.49846 2.99502 3.05136 -0.004416 -0.169635 -0.039188
8.79044 6.85299 7.65178 -0.046576 0.006937 -0.007930
1.01850 7.94218 1.44093 0.023031 0.040184 -0.050509
7.75610 2.44320 6.60301 0.032385 -0.055940 -0.002466
9.30650 2.57454 8.74699 -0.019017 -0.030437 -0.017853
6.82905 5.25524 2.82020 -0.121537 -0.005043 0.123557
4.91392 8.35909 4.14053 -0.021790 0.078048 0.047493
5.01756 8.69335 6.83072 0.017419 -0.003648 -0.005225
9.83508 8.55222 5.26045 -0.063555 0.052439 0.046026
3.51167 8.88994 2.00303 0.062199 0.026989 -0.019906
5.68603 0.36443 2.92455 -0.092304 -0.034523 0.056570
0.80688 5.84050 6.66507 -0.075323 0.030761 0.027736
9.97777 3.52092 6.28217 -0.032654 0.107690 0.089902
8.96122 5.33317 4.59725 0.172782 -0.140052 0.221550
9.70781 0.61660 0.33691 -0.029305 0.045861 -0.097395
6.76170 9.99260 9.56426 -0.007990 0.043266 -0.002329
9.28061 0.06265 3.20747 -0.001682 -0.048830 -0.008491
1.75870 4.16699 0.13483 0.105832 0.132915 -0.159442
9.27318 10.02436 7.84684 0.060137 0.037465 -0.055485
4.03952 5.52380 3.67037 0.173608 0.045403 0.054246
7.21458 9.40645 5.30570 0.031767 0.058459 -0.069846
9.40662 5.62127 1.73439 0.036471 -0.030028 0.034929
8.57661 8.11512 0.43323 0.012448 -0.030160 0.008765
3.17394 10.15834 5.75498 -0.001397 -0.071720 0.085557
1.38997 4.53914 4.36728 -0.046644 -0.142317 -0.096930
1.20055 8.35582 7.38961 -0.097839 0.083951 0.064402
7.69521 2.02080 1.68350 0.040385 -0.041639 0.056783
0.71085 0.88619 5.88704 -0.146077 0.091420 0.034056
2.92735 2.76888 5.32637 0.012641 0.022200 0.097222
3.72035 5.14189 5.04877 0.024898 -0.054677 0.131991
2.65549 4.11250 4.97870 -0.022204 0.000177 -0.233751
8.97931 9.05907 0.30409 -0.005827 -0.008875 -0.034883
3.16035 9.27845 5.23419 0.004306 0.004723 -0.007138
2.03570 8.02670 6.89936 0.033264 0.034659 0.010275
7.71990 2.76284 0.97047 -0.043946 0.026418 0.019895
0.03982 1.65340 6.00103 0.092181 -0.088040 -0.018472
6.94564 9.66734 8.52716 -0.081685 -0.009801 0.104680
9.35445 0.80688 4.03185 0.033067 0.003172 -0.014171
1.29552 4.70390 9.45581 0.062194 0.054945 0.140021
8.40328 0.40685 7.46699 -0.006128 0.039862 0.019537
4.43888 6.53539 3.69596 0.145931 0.116658 -0.101002
7.63599 9.61433 6.29132 -0.076962 -0.056615 -0.057438
0.11684 5.09760 2.15407 0.038822 0.039392 -0.082593
7.62260 0.45119 9.83633 -0.015388 -0.039547 -0.009197
0.16999 9.87848 3.15159 0.020692 -0.069317 -0.008745
1.19414 4.35442 1.02960 -0.197859 0.034929 0.350544
8.94022 9.14667 8.40603 -0.064939 0.027079 0.057533
3.12000 5.61451 3.06483 -0.172848 -0.116417 -0.318302
6.75527 0.16958 4.93153 0.029036 -0.084716 0.049930
8.89602 4.94016 1.03208 0.054749 -0.053646 0.035105
3.38203 5.96618 5.55419 -0.118101 0.064848 -0.135978
1.05840 3.83108 3.66664 0.066797 0.057788 0.027921
3.90474 2.65699 5.59357 0.169188 -0.001112 0.069352
-----------------------------------------------------------------------------------
total drift: -0.000159 -0.038144 -0.014876
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.9335834324 eV
energy without entropy= -629.8786130728 energy(sigma->0) = -629.91525998
d Force = 0.6112052E-02[ 0.588E-03, 0.116E-01] d Energy = 0.6245862E-02-0.134E-03
d Force =-0.1614989E+01[-0.159E+01,-0.164E+01] d Ewald =-0.1615043E+01 0.539E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.8186221E-02 (-0.2096799E+01)
number of electron 379.0000017 magnetization
augmentation part 18.6761524 magnetization
free energy = -0.629941771573E+03 energy without entropy= -0.629886732086E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 2) ---------------------------------------
eigenvalue-minimisations : 4398
total energy-change (2. order) :-0.4093139E-01 (-0.4660751E-01)
number of electron 379.0000017 magnetization
augmentation part 18.6821164 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8423
0.8423
free energy = -0.629982702962E+03 energy without entropy= -0.629927664925E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 3) ---------------------------------------
eigenvalue-minimisations : 4497
total energy-change (2. order) : 0.3018259E-02 (-0.8535937E-03)
number of electron 379.0000017 magnetization
augmentation part 18.6797113 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4878
1.0033 1.9724
free energy = -0.629979684703E+03 energy without entropy= -0.629924646528E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 4) ---------------------------------------
eigenvalue-minimisations : 4425
total energy-change (2. order) : 0.1214998E-02 (-0.9040901E-03)
number of electron 379.0000017 magnetization
augmentation part 18.6772932 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2687
2.0832 0.9445 0.7785
free energy = -0.629978469705E+03 energy without entropy= -0.629923430901E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 5) ---------------------------------------
eigenvalue-minimisations : 4389
total energy-change (2. order) :-0.2116500E-04 (-0.1960720E-03)
number of electron 379.0000017 magnetization
augmentation part 18.6778094 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2633
2.3172 0.8467 0.9447 0.9447
free energy = -0.629978490870E+03 energy without entropy= -0.629923453221E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 6) ---------------------------------------
eigenvalue-minimisations : 4425
total energy-change (2. order) : 0.1667658E-04 (-0.7672204E-04)
number of electron 379.0000017 magnetization
augmentation part 18.6781303 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2475
2.3223 1.0059 1.0059 0.9516 0.9516
free energy = -0.629978474193E+03 energy without entropy= -0.629923437351E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 7) ---------------------------------------
eigenvalue-minimisations : 4326
total energy-change (2. order) : 0.8377978E-05 (-0.7671030E-05)
number of electron 379.0000017 magnetization
augmentation part 18.6781303 magnetization
free energy = -0.629978465816E+03 energy without entropy= -0.629923428760E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.8911 2 -84.8815 3 -86.8373 4 -86.0721 5 -86.5055
6 -86.4041 7 -86.1240 8 -86.6586 9 -86.5724 10 -86.5989
11 -87.0332 12 -86.4199 13 -86.5698 14 -85.8774 15 -86.9523
16 -86.4674 17 -86.2314 18 -86.8051 19 -86.0001 20 -86.7009
21 -85.8313 22 -87.0900 23 -86.5963 24 -86.6110 25 -86.3307
26 -73.1725 27 -73.3369 28 -72.9231 29 -72.6897 30 -72.5477
31 -72.4683 32 -72.9738 33 -72.7368 34 -73.0482 35 -72.9151
36 -72.6977 37 -72.5578 38 -72.6323 39 -73.0874 40 -72.4586
41 -72.7589 42 -72.7527 43 -72.1100 44 -72.6546 45 -72.6308
46 -72.5997 47 -72.7348 48 -73.0193 49 -73.1728 50 -72.1790
51 -72.6796 52 -72.9974 53 -72.6243 54 -72.5324 55 -72.7213
56 -73.0389 57 -50.0063 58 -50.2286 59 -50.0602 60 -49.9851
61 -50.7725 62 -49.8780 63 -50.1661 64 -64.8444 65 -65.0262
66 -64.5819 67 -64.6912 68 -65.4306 69 -64.5628 70 -65.0138
71 -64.6151 72 -29.0935 73 -35.6837 74 -36.0583 75 -35.7158
76 -36.1851 77 -35.5399 78 -34.4957 79 -34.5072 80 -34.1592
81 -34.4799 82 -34.0961 83 -34.4201 84 -34.3739 85 -34.3986
86 -34.4339 87 -34.3180 88 -34.2828 89 -33.7230 90 -34.1753
91 -34.1866 92 -35.2685 93 -35.3434 94 -35.5989
E-fermi : 4.1994 XC(G=0): -9.0534 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.3437 2.00000
2 -18.0677 2.00000
3 -17.9356 2.00000
4 -17.7829 2.00000
5 -17.7274 2.00000
6 -17.6473 2.00000
7 -17.5530 2.00000
8 -17.4183 2.00000
9 -17.2910 2.00000
10 -17.2324 2.00000
11 -17.1797 2.00000
12 -17.0983 2.00000
13 -17.0841 2.00000
14 -16.9761 2.00000
15 -16.8949 2.00000
16 -16.8359 2.00000
17 -16.7763 2.00000
18 -16.7313 2.00000
19 -16.6920 2.00000
20 -16.6681 2.00000
21 -16.5729 2.00000
22 -16.5317 2.00000
23 -16.4762 2.00000
24 -16.4483 2.00000
25 -16.3960 2.00000
26 -16.3750 2.00000
27 -16.2961 2.00000
28 -16.2557 2.00000
29 -16.2307 2.00000
30 -16.1483 2.00000
31 -15.7955 2.00000
32 -14.1819 2.00000
33 -13.5946 2.00000
34 -13.3175 2.00000
35 -13.0602 2.00000
36 -12.9932 2.00000
37 -12.8412 2.00000
38 -12.6110 2.00000
39 -12.5454 2.00000
40 -10.0531 2.00000
41 -9.9891 2.00000
42 -9.6195 2.00000
43 -9.5011 2.00000
44 -9.3014 2.00000
45 -9.1843 2.00000
46 -8.4366 2.00000
47 -7.7158 2.00000
48 -7.2569 2.00000
49 -7.0373 2.00000
50 -6.9870 2.00000
51 -6.8753 2.00000
52 -6.6212 2.00000
53 -6.5677 2.00000
54 -6.4930 2.00000
55 -6.3682 2.00000
56 -6.1937 2.00000
57 -6.1381 2.00000
58 -5.8481 2.00000
59 -5.6823 2.00000
60 -5.5723 2.00000
61 -5.4707 2.00000
62 -5.3474 2.00000
63 -5.2632 2.00000
64 -5.0155 2.00000
65 -4.8793 2.00000
66 -4.8385 2.00000
67 -4.8203 2.00000
68 -4.6760 2.00000
69 -4.5860 2.00000
70 -4.5715 2.00000
71 -4.5567 2.00000
72 -4.3784 2.00000
73 -4.2949 2.00000
74 -4.2553 2.00000
75 -4.1936 2.00000
76 -4.1719 2.00000
77 -4.0094 2.00000
78 -3.9278 2.00000
79 -3.8905 2.00000
80 -3.8571 2.00000
81 -3.8207 2.00000
82 -3.7499 2.00000
83 -3.6740 2.00000
84 -3.6181 2.00000
85 -3.5458 2.00000
86 -3.5229 2.00000
87 -3.4567 2.00000
88 -3.3761 2.00000
89 -3.3367 2.00000
90 -3.2498 2.00000
91 -3.1998 2.00000
92 -3.0722 2.00000
93 -3.0148 2.00000
94 -3.0023 2.00000
95 -2.8844 2.00000
96 -2.8577 2.00000
97 -2.7665 2.00000
98 -2.7588 2.00000
99 -2.7383 2.00000
100 -2.6475 2.00000
101 -2.6182 2.00000
102 -2.5455 2.00000
103 -2.4642 2.00000
104 -2.3757 2.00000
105 -2.3379 2.00000
106 -2.2720 2.00000
107 -2.2459 2.00000
108 -2.1777 2.00000
109 -2.0927 2.00000
110 -2.0297 2.00000
111 -1.9909 2.00000
112 -1.9436 2.00000
113 -1.8577 2.00000
114 -1.8022 2.00000
115 -1.7234 2.00000
116 -1.6994 2.00000
117 -1.6541 2.00000
118 -1.6154 2.00000
119 -1.5596 2.00000
120 -1.5485 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 -4159.02747 -4006.78906 -3719.10758 421.45587 -233.57772 340.43545
Hartree 2648.33439 2618.08444 2854.80629 45.96671 -189.35078 124.76273
E(xc) -1642.04608 -1641.46791 -1642.27412 0.30666 -0.17627 0.91279
Local -3752.67642 -3817.58666 -4367.67969 -435.46190 428.18677 -431.01517
n-local -106.46267 -103.43044 -99.54663 15.68347 1.19247 -1.09885
augment 91.06662 88.67562 86.84046 -3.35042 -0.97101 -1.08588
Kinetic 6449.56829 6389.72756 6410.40698 -55.07938 -8.04265 -40.13799
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 6.1343189 4.5912139 0.8233740 -10.4789942 -2.7391917 -7.2269172
in kB 9.3712130 7.0138582 1.2578435 -16.0084417 -4.1845800 -11.0403422
external PRESSURE = 5.8809715 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
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0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.652E+02 -.623E+02 -.438E+02 -.656E+02 0.613E+02 0.444E+02 0.379E+00 0.110E+01 -.490E+00 0.107E-01 0.675E-02 0.589E-02
0.361E+01 0.252E+02 -.334E+01 -.108E+01 -.260E+02 0.202E+01 -.250E+01 0.831E+00 0.133E+01 -.219E-02 -.894E-03 -.177E-02
0.377E+02 -.279E+02 0.786E+02 -.363E+02 0.279E+02 -.823E+02 -.136E+01 -.181E-01 0.365E+01 0.211E-02 -.317E-03 -.321E-02
-.332E+02 -.342E+02 -.584E+01 0.341E+02 0.329E+02 0.408E+01 -.860E+00 0.123E+01 0.171E+01 -.243E-02 -.194E-02 -.362E-02
-.289E+02 0.559E+02 0.230E+02 0.279E+02 -.530E+02 -.225E+02 0.108E+01 -.290E+01 -.632E+00 -.152E-02 -.407E-02 0.318E-02
-.140E+02 0.522E+02 -.622E+01 0.106E+02 -.611E+02 0.804E+01 0.333E+01 0.885E+01 -.184E+01 -.637E-02 -.791E-02 0.443E-02
0.548E+02 0.508E+02 0.570E+01 -.570E+02 -.457E+02 -.224E+01 0.206E+01 -.499E+01 -.342E+01 0.584E-02 0.121E-02 0.173E-02
0.177E+02 -.591E+02 0.120E+03 -.127E+02 0.743E+02 -.127E+03 -.501E+01 -.152E+02 0.664E+01 -.158E-04 0.183E-03 -.541E-02
-.117E+03 -.247E+01 -.691E+02 0.118E+03 0.128E+02 0.854E+02 -.752E+00 -.104E+02 -.164E+02 -.548E-02 0.404E-03 0.115E-02
-.824E+02 -.765E+02 -.473E+02 0.830E+02 0.718E+02 0.558E+02 -.574E+00 0.464E+01 -.852E+01 -.624E-02 0.323E-02 0.859E-02
0.173E+02 -.175E+02 0.208E+02 -.135E+02 0.139E+02 -.198E+02 -.377E+01 0.353E+01 -.109E+01 -.234E-02 0.567E-02 -.885E-03
0.124E+02 -.411E+01 -.205E+02 -.198E+02 0.536E+01 0.218E+02 0.735E+01 -.123E+01 -.125E+01 0.107E-01 0.556E-02 0.668E-03
0.462E+01 -.409E+02 -.770E+02 0.126E+02 0.285E+02 0.897E+02 -.171E+02 0.123E+02 -.128E+02 -.222E-02 0.658E-02 0.142E-02
0.114E+02 -.185E+02 -.626E+01 -.109E+02 0.189E+02 0.599E+01 -.511E+00 -.515E+00 0.101E+00 0.850E-03 0.246E-02 -.207E-02
-.259E+02 -.358E+02 0.326E+01 0.285E+02 0.419E+02 -.412E+01 -.268E+01 -.613E+01 0.840E+00 -.793E-03 -.568E-03 0.812E-03
0.188E+02 0.630E+02 0.310E+02 -.189E+02 -.691E+02 -.347E+02 0.735E-01 0.604E+01 0.369E+01 0.648E-03 -.345E-03 -.458E-03
-.620E+02 0.256E+02 0.216E+02 0.678E+02 -.276E+02 -.248E+02 -.577E+01 0.212E+01 0.320E+01 0.689E-03 -.846E-03 -.621E-03
-.157E+02 -.612E+02 0.358E+02 0.158E+02 0.662E+02 -.405E+02 -.182E+00 -.498E+01 0.477E+01 -.132E-02 0.177E-02 0.732E-03
0.373E+02 -.352E+02 0.845E+01 -.419E+02 0.407E+02 -.772E+01 0.455E+01 -.539E+01 -.727E+00 0.729E-04 0.448E-03 -.697E-03
-.981E+01 0.204E+02 0.390E+02 0.107E+02 -.221E+02 -.440E+02 -.920E+00 0.161E+01 0.499E+01 -.141E-02 -.224E-03 0.804E-03
0.447E+01 -.427E+02 -.221E+02 -.401E+01 0.460E+02 0.259E+02 -.415E+00 -.340E+01 -.384E+01 -.778E-03 0.498E-03 -.482E-03
0.204E+02 -.186E+02 0.262E+02 -.228E+02 0.215E+02 -.302E+02 0.246E+01 -.279E+01 0.409E+01 0.886E-03 0.127E-02 0.651E-03
0.304E+02 -.108E+02 0.161E+02 -.348E+02 0.136E+02 -.180E+02 0.431E+01 -.280E+01 0.189E+01 -.638E-03 0.135E-04 -.319E-05
0.406E+01 -.285E+02 0.108E+02 -.183E+01 0.341E+02 -.107E+02 -.210E+01 -.541E+01 -.212E+00 0.466E-03 -.844E-03 -.640E-03
-.155E+02 -.806E+01 -.353E+02 0.176E+02 0.904E+01 0.402E+02 -.212E+01 -.102E+01 -.492E+01 -.910E-03 -.383E-03 -.762E-03
-.365E+02 0.256E+02 -.105E+02 0.408E+02 -.281E+02 0.126E+02 -.425E+01 0.250E+01 -.215E+01 -.429E-03 0.327E-04 0.490E-03
-.295E+02 -.204E+02 -.109E+02 0.338E+02 0.235E+02 0.122E+02 -.430E+01 -.310E+01 -.134E+01 -.132E-02 0.120E-03 0.875E-03
-.372E+02 0.158E+02 0.806E+01 0.422E+02 -.174E+02 -.825E+01 -.496E+01 0.162E+01 0.195E+00 -.778E-04 -.719E-03 -.466E-03
0.252E+02 -.132E+02 -.406E+02 -.281E+02 0.143E+02 0.453E+02 0.294E+01 -.106E+01 -.467E+01 0.544E-03 0.130E-02 0.149E-02
0.114E+02 0.332E+02 -.186E+02 -.132E+02 -.376E+02 0.214E+02 0.174E+01 0.445E+01 -.278E+01 -.644E-03 -.880E-03 0.289E-03
0.475E+02 -.129E+02 0.368E+02 -.520E+02 0.132E+02 -.398E+02 0.447E+01 -.448E+00 0.275E+01 0.992E-04 -.344E-03 -.414E-03
0.878E+00 -.452E+02 0.170E+02 -.316E+01 0.499E+02 -.188E+02 0.229E+01 -.471E+01 0.188E+01 -.428E-03 -.255E-03 -.402E-03
0.164E+02 0.363E+02 0.297E+02 -.188E+02 -.396E+02 -.331E+02 0.243E+01 0.327E+01 0.343E+01 -.126E-02 0.190E-03 0.100E-02
0.289E+02 -.582E+02 -.399E+02 -.314E+02 0.640E+02 0.433E+02 0.238E+01 -.563E+01 -.350E+01 0.358E-03 -.111E-02 -.104E-02
0.245E+02 0.317E+02 0.555E+02 -.264E+02 -.358E+02 -.600E+02 0.185E+01 0.407E+01 0.430E+01 0.151E-03 0.144E-02 -.135E-03
-.452E+02 -.675E+00 -.893E+01 0.523E+02 -.215E-02 0.109E+02 -.698E+01 0.698E+00 -.186E+01 0.873E-03 0.912E-03 -.312E-03
-----------------------------------------------------------------------------------------------
0.256E+02 -.106E+03 -.912E+01 0.689E-12 -.102E-12 0.291E-12 -.256E+02 0.106E+03 0.909E+01 -.153E-02 -.555E-02 0.425E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.16572 6.44908 8.52617 0.037199 -0.045900 -0.014696
7.93997 5.45855 8.27874 0.139537 0.074803 -0.034718
3.59320 4.51237 -0.03236 0.115217 -0.025961 0.085302
2.10033 8.21302 2.67294 0.002000 0.010135 0.002649
6.86551 8.38958 0.30222 0.155047 0.156780 0.070127
6.22378 5.45658 6.75382 -0.008559 0.029415 -0.247734
2.17490 1.23222 5.10900 0.030910 0.044829 0.091625
5.32429 4.59424 2.67972 0.057859 -0.085265 0.040527
5.43665 1.08533 9.44718 0.046645 0.005190 -0.009192
0.14481 4.90918 5.45626 0.183889 -0.075513 0.094688
4.39210 0.07560 6.92819 -0.019317 -0.052184 -0.047044
2.24783 2.45830 9.81544 0.070643 -0.073504 0.013750
10.03226 1.11717 8.94849 0.018493 0.010129 -0.031521
8.58253 8.85292 4.22709 0.052949 0.069631 0.092874
6.02212 1.75194 2.13534 -0.134492 -0.151523 -0.034922
9.94649 7.08092 0.69858 0.021404 -0.117940 -0.019743
8.81002 3.45301 7.43800 -0.046776 -0.034685 0.104753
6.19413 2.51208 7.03722 0.063491 0.086867 -0.102684
1.37379 2.02042 2.34452 0.021158 0.029569 -0.032188
5.86415 8.21516 5.47028 0.053563 0.027841 -0.022927
0.24763 9.50540 6.50227 -0.011563 0.052699 0.010438
5.01196 9.05030 2.65746 -0.029144 -0.067662 -0.013053
0.26536 6.93486 7.79211 -0.035568 0.028507 0.050615
8.29322 5.90852 3.19144 0.051999 -0.054414 0.021224
9.23159 1.22867 1.81439 0.035512 -0.051184 -0.010248
5.94664 7.43456 9.49591 0.030717 0.012812 0.020688
3.82522 5.85832 9.21323 -0.053408 -0.109771 -0.075669
4.77381 4.61371 1.10847 -0.186820 0.104102 0.027230
2.00915 0.98648 3.48322 -0.046751 -0.046740 -0.052316
2.33070 1.59056 1.05017 -0.082783 0.135336 0.058948
3.69596 3.07678 9.23334 -0.023627 -0.091081 0.053660
5.57815 3.94586 6.54561 0.036662 -0.048886 0.079896
6.08074 8.24868 1.73457 -0.057218 0.070509 -0.004128
6.22317 6.62499 5.58676 0.030834 -0.051652 -0.017765
4.20392 0.43945 8.52103 -0.044486 -0.029484 0.084488
5.10761 1.63038 0.78130 0.016736 0.000000 0.053640
8.14054 7.50507 3.44468 0.077570 -0.006028 -0.050894
6.14005 2.34985 8.65057 0.043406 -0.020696 0.022045
5.36757 1.28795 6.35713 0.091236 0.042105 0.036348
0.48857 6.62305 9.40563 -0.094732 0.003734 -0.024542
1.47271 1.47941 8.76599 -0.110713 0.000314 0.018765
5.49766 2.99691 3.04966 -0.043708 -0.068021 0.009853
8.78852 6.85717 7.64781 -0.128852 0.008700 -0.012506
1.01741 7.94425 1.43500 -0.012443 -0.023787 -0.067463
7.75674 2.44343 6.60233 -0.098863 -0.003025 0.053189
9.30177 2.57479 8.75215 -0.087112 0.061777 -0.092137
6.82808 5.25689 2.82456 -0.139238 -0.025982 0.097275
4.90637 8.36331 4.14532 -0.041735 0.074139 -0.029414
5.01866 8.69524 6.83256 0.073791 -0.110120 -0.036953
9.83398 8.55602 5.26287 -0.070276 -0.016955 -0.024827
3.51190 8.88864 2.00437 0.032831 0.038086 -0.044487
5.67921 0.36818 2.93377 -0.063063 0.083620 -0.006453
0.80028 5.84634 6.65898 -0.054075 -0.003108 -0.027254
9.98323 3.52194 6.29158 -0.043247 0.092244 0.079291
8.96612 5.31812 4.59369 -0.085895 -0.017080 0.020451
9.70456 0.61578 0.33278 -0.072380 0.052393 0.053701
6.75690 9.99053 9.56650 0.008149 0.016017 0.072977
9.27789 0.05603 3.20677 0.049490 -0.009758 -0.027717
1.77450 4.17495 0.14207 -0.012028 0.080713 0.128895
9.27153 10.02351 7.84234 0.028461 0.053633 0.009512
4.03714 5.52473 3.67001 0.061895 -0.013828 -0.013486
7.21405 9.40578 5.30299 0.030822 -0.025356 -0.054666
9.40927 5.61564 1.73500 0.041621 -0.001109 -0.102230
8.57338 8.11166 0.43451 -0.002739 -0.024529 -0.015780
3.17391 10.15987 5.75872 -0.071974 0.043496 0.041435
1.38945 4.53587 4.36867 0.030875 -0.003643 0.108329
1.19554 8.36143 7.39262 0.049623 -0.022898 0.030923
7.69423 2.01839 1.69101 -0.000025 0.033223 -0.009689
0.71072 0.89133 5.88810 0.088712 -0.033723 -0.059101
2.93601 2.77335 5.33071 -0.052890 0.025096 0.029527
3.71697 5.15108 5.05386 0.061546 -0.119836 -0.002195
2.65702 4.11582 4.97911 0.013151 -0.022124 -0.166773
8.97800 9.05434 0.29691 -0.023033 -0.022097 -0.021199
3.15873 9.28354 5.23328 0.016359 -0.022135 -0.010598
2.03562 8.03176 6.90627 -0.030996 0.066029 0.060341
7.71379 2.76319 0.97885 -0.009176 -0.009208 0.045938
0.03910 1.65227 5.99862 -0.028416 0.039546 0.008073
6.93863 9.66111 8.53327 -0.055389 -0.028501 0.012367
9.35491 0.80144 4.03131 0.043074 -0.024009 -0.031967
1.30801 4.71398 9.46980 0.036152 0.092617 0.064509
8.40265 0.41025 7.46534 -0.012490 0.021112 0.010156
4.43999 6.53369 3.69210 0.137274 0.172185 -0.105930
7.63410 9.60904 6.28959 -0.062740 -0.043062 -0.042372
0.12135 5.09914 2.15637 0.069158 0.023380 -0.062960
7.61969 0.44872 9.83455 -0.021684 -0.046472 -0.003570
0.16745 9.86918 3.14461 -0.010074 -0.050829 0.006766
1.21092 4.37113 1.04642 -0.008962 -0.040884 0.102520
8.93620 9.14620 8.40460 -0.042328 0.078583 0.012402
3.11266 5.61167 3.06195 -0.035450 -0.112247 -0.228770
6.75733 0.16763 4.92934 0.008124 -0.023396 0.030629
8.90708 4.92988 1.03032 0.054305 -0.050626 0.054058
3.35645 5.97635 5.53670 -0.146589 0.163449 -0.069212
1.06993 3.82906 3.67208 -0.045761 -0.079998 -0.130383
3.91268 2.65669 5.59634 0.179499 0.023076 0.068680
-----------------------------------------------------------------------------------
total drift: -0.007169 -0.042567 -0.031286
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.9784658155 eV
energy without entropy= -629.9234287605 energy(sigma->0) = -629.96012013
d Force = 0.4467648E-01[ 0.254E-01, 0.640E-01] d Energy = 0.4488238E-01-0.206E-03
d Force =-0.5424146E+01[-0.530E+01,-0.555E+01] d Ewald =-0.5424380E+01 0.234E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.044882 1 .order -0.044676 -0.063973 -0.025379
(g-gl).g = 0.100E+00 g.g = 0.107E+00 gl.gl = 0.127E+00
g(Force) = 0.107E+00 g(Stress)= 0.000E+00 ortho = 0.219E-02
gamma = 0.78738
trial = 0.58974
opt step = 0.95838 (harmonic = 0.97755) maximal distance =0.02734056
next E = -629.986448 (d E = -0.05286)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.6179128E-02 (-0.8192966E+00)
number of electron 379.0000003 magnetization
augmentation part 18.6768952 magnetization
free energy = -0.629972295065E+03 energy without entropy= -0.629917216870E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 2) ---------------------------------------
eigenvalue-minimisations : 4389
total energy-change (2. order) :-0.1600508E-01 (-0.1820691E-01)
number of electron 379.0000003 magnetization
augmentation part 18.6798308 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8473
0.8473
free energy = -0.629988300147E+03 energy without entropy= -0.629933223048E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 3) ---------------------------------------
eigenvalue-minimisations : 4497
total energy-change (2. order) : 0.1170359E-02 (-0.3347538E-03)
number of electron 379.0000003 magnetization
augmentation part 18.6788157 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4882
1.0029 1.9736
free energy = -0.629987129788E+03 energy without entropy= -0.629932052414E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 4) ---------------------------------------
eigenvalue-minimisations : 4425
total energy-change (2. order) : 0.4684697E-03 (-0.3470713E-03)
number of electron 379.0000003 magnetization
augmentation part 18.6777474 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2701
2.0879 0.9418 0.7807
free energy = -0.629986661318E+03 energy without entropy= -0.629931583530E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 5) ---------------------------------------
eigenvalue-minimisations : 4398
total energy-change (2. order) :-0.8651921E-05 (-0.7558784E-04)
number of electron 379.0000003 magnetization
augmentation part 18.6779555 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2647
2.3228 0.8445 0.9458 0.9458
free energy = -0.629986669970E+03 energy without entropy= -0.629931592914E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 6) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.6228958E-05 (-0.2973169E-04)
number of electron 379.0000003 magnetization
augmentation part 18.6781176 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2476
2.3310 1.0016 1.0016 0.9518 0.9518
free energy = -0.629986663741E+03 energy without entropy= -0.629931587161E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 7) ---------------------------------------
eigenvalue-minimisations : 2832
total energy-change (2. order) : 0.3596222E-05 (-0.2764955E-05)
number of electron 379.0000003 magnetization
augmentation part 18.6781176 magnetization
free energy = -0.629986660145E+03 energy without entropy= -0.629931583457E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.8926 2 -84.8932 3 -86.8408 4 -86.0711 5 -86.5046
6 -86.4109 7 -86.1300 8 -86.6733 9 -86.5799 10 -86.5920
11 -87.0173 12 -86.4130 13 -86.5442 14 -85.8711 15 -86.9568
16 -86.4799 17 -86.2305 18 -86.8224 19 -86.0022 20 -86.6943
21 -85.8139 22 -87.0869 23 -86.5889 24 -86.6285 25 -86.3330
26 -73.1740 27 -73.3174 28 -72.9466 29 -72.6866 30 -72.5567
31 -72.4814 32 -72.9894 33 -72.7476 34 -73.0429 35 -72.9280
36 -72.6899 37 -72.5603 38 -72.6567 39 -73.0915 40 -72.4628
41 -72.7360 42 -72.7671 43 -72.1183 44 -72.6393 45 -72.6175
46 -72.5808 47 -72.7510 48 -73.0163 49 -73.1691 50 -72.1777
51 -72.6818 52 -72.9866 53 -72.6214 54 -72.5338 55 -72.7379
56 -73.0205 57 -49.9982 58 -50.2252 59 -50.0537 60 -49.9684
61 -50.7914 62 -49.8665 63 -50.1834 64 -64.8454 65 -65.0110
66 -64.5803 67 -64.6849 68 -65.4389 69 -64.5479 70 -65.0210
71 -64.6261 72 -29.0991 73 -35.6758 74 -36.0466 75 -35.6956
76 -36.1885 77 -35.5524 78 -34.4999 79 -34.4974 80 -34.1574
81 -34.4582 82 -34.1139 83 -34.4114 84 -34.3956 85 -34.3894
86 -34.4240 87 -34.2720 88 -34.2594 89 -33.7124 90 -34.1764
91 -34.2013 92 -35.2832 93 -35.3871 94 -35.6127
E-fermi : 4.1943 XC(G=0): -9.0532 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.3513 2.00000
2 -18.0689 2.00000
3 -17.9287 2.00000
4 -17.7716 2.00000
5 -17.7220 2.00000
6 -17.6479 2.00000
7 -17.5626 2.00000
8 -17.4263 2.00000
9 -17.2940 2.00000
10 -17.2345 2.00000
11 -17.1785 2.00000
12 -17.1007 2.00000
13 -17.0829 2.00000
14 -16.9721 2.00000
15 -16.8903 2.00000
16 -16.8303 2.00000
17 -16.7754 2.00000
18 -16.7388 2.00000
19 -16.6971 2.00000
20 -16.6717 2.00000
21 -16.5833 2.00000
22 -16.5306 2.00000
23 -16.4850 2.00000
24 -16.4523 2.00000
25 -16.4031 2.00000
26 -16.3867 2.00000
27 -16.2991 2.00000
28 -16.2482 2.00000
29 -16.2345 2.00000
30 -16.1445 2.00000
31 -15.8044 2.00000
32 -14.1902 2.00000
33 -13.5813 2.00000
34 -13.3280 2.00000
35 -13.0638 2.00000
36 -12.9886 2.00000
37 -12.8341 2.00000
38 -12.6152 2.00000
39 -12.5354 2.00000
40 -10.0483 2.00000
41 -9.9753 2.00000
42 -9.6224 2.00000
43 -9.4956 2.00000
44 -9.2950 2.00000
45 -9.1766 2.00000
46 -8.4479 2.00000
47 -7.7165 2.00000
48 -7.2582 2.00000
49 -7.0411 2.00000
50 -6.9880 2.00000
51 -6.8771 2.00000
52 -6.6143 2.00000
53 -6.5730 2.00000
54 -6.4891 2.00000
55 -6.3637 2.00000
56 -6.1930 2.00000
57 -6.1371 2.00000
58 -5.8473 2.00000
59 -5.6795 2.00000
60 -5.5739 2.00000
61 -5.4688 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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26.259 36.645 0.012 0.023 -0.007 0.023 0.044 -0.013
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4161.15484 -4007.13532 -3713.36896 418.81389 -231.47821 337.78783
Hartree 2647.09449 2618.86389 2858.45372 45.15581 -188.87450 122.95190
E(xc) -1642.03942 -1641.46547 -1642.28233 0.29733 -0.18113 0.90707
Local -3749.24618 -3818.07862 -4377.02585 -432.49317 425.77840 -426.60762
n-local -106.52363 -103.56480 -99.36043 15.65852 1.29854 -1.12717
augment 91.07783 88.68865 86.83070 -3.33858 -0.99011 -1.08824
Kinetic 6449.54077 6389.84116 6410.23641 -54.67297 -8.33359 -39.97462
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 6.1266948 4.5271622 0.8609257 -10.5791723 -2.7805960 -7.1508342
in kB 9.3595658 6.9160084 1.3152101 -16.1614808 -4.2478322 -10.9241127
external PRESSURE = 5.8635948 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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0.116E+02 0.587E+02 0.318E+02 -.253E+02 -.617E+02 -.236E+02 0.134E+02 0.309E+01 -.828E+01 0.428E-02 -.113E-01 -.276E-02
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0.865E+01 -.275E+02 0.227E+02 -.136E+02 0.246E+02 -.257E+02 0.505E+01 0.293E+01 0.289E+01 -.272E-02 -.272E-02 -.174E-02
0.653E+02 -.625E+02 -.441E+02 -.657E+02 0.614E+02 0.448E+02 0.323E+00 0.109E+01 -.397E+00 0.736E-02 0.461E-02 0.405E-02
0.371E+01 0.252E+02 -.356E+01 -.116E+01 -.260E+02 0.220E+01 -.254E+01 0.878E+00 0.141E+01 -.147E-02 -.543E-03 -.136E-02
0.381E+02 -.275E+02 0.787E+02 -.367E+02 0.275E+02 -.824E+02 -.136E+01 -.312E-01 0.360E+01 0.165E-02 -.136E-03 -.249E-02
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0.556E+02 0.504E+02 0.558E+01 -.578E+02 -.453E+02 -.203E+01 0.211E+01 -.495E+01 -.354E+01 0.444E-02 0.776E-03 0.123E-02
0.177E+02 -.591E+02 0.120E+03 -.128E+02 0.744E+02 -.126E+03 -.482E+01 -.152E+02 0.655E+01 -.274E-03 0.273E-03 -.382E-02
-.117E+03 -.228E+01 -.696E+02 0.118E+03 0.126E+02 0.860E+02 -.661E+00 -.104E+02 -.164E+02 -.403E-02 0.271E-03 0.697E-03
-.827E+02 -.761E+02 -.471E+02 0.834E+02 0.715E+02 0.557E+02 -.674E+00 0.469E+01 -.858E+01 -.444E-02 0.240E-02 0.612E-02
0.166E+02 -.173E+02 0.211E+02 -.125E+02 0.137E+02 -.201E+02 -.384E+01 0.351E+01 -.118E+01 -.186E-02 0.390E-02 -.381E-03
0.122E+02 -.417E+01 -.207E+02 -.196E+02 0.550E+01 0.221E+02 0.729E+01 -.131E+01 -.141E+01 0.745E-02 0.391E-02 0.435E-03
0.424E+01 -.412E+02 -.774E+02 0.132E+02 0.290E+02 0.905E+02 -.173E+02 0.121E+02 -.131E+02 -.132E-02 0.442E-02 0.847E-03
0.113E+02 -.182E+02 -.613E+01 -.107E+02 0.187E+02 0.590E+01 -.489E+00 -.529E+00 0.111E+00 0.495E-03 0.167E-02 -.149E-02
-.259E+02 -.357E+02 0.355E+01 0.286E+02 0.418E+02 -.444E+01 -.269E+01 -.612E+01 0.872E+00 -.555E-03 -.378E-03 0.592E-03
0.190E+02 0.629E+02 0.312E+02 -.190E+02 -.690E+02 -.349E+02 0.817E-01 0.603E+01 0.372E+01 0.518E-03 -.237E-03 -.339E-03
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0.376E+02 -.354E+02 0.859E+01 -.423E+02 0.409E+02 -.784E+01 0.461E+01 -.543E+01 -.723E+00 -.123E-04 0.338E-03 -.443E-03
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0.433E+01 -.426E+02 -.220E+02 -.386E+01 0.460E+02 0.258E+02 -.422E+00 -.339E+01 -.383E+01 -.592E-03 0.341E-03 -.336E-03
0.204E+02 -.187E+02 0.261E+02 -.229E+02 0.216E+02 -.302E+02 0.249E+01 -.281E+01 0.409E+01 0.613E-03 0.902E-03 0.421E-03
0.304E+02 -.108E+02 0.160E+02 -.347E+02 0.136E+02 -.179E+02 0.431E+01 -.282E+01 0.188E+01 -.485E-03 0.616E-04 -.687E-04
0.394E+01 -.285E+02 0.110E+02 -.169E+01 0.342E+02 -.109E+02 -.212E+01 -.542E+01 -.204E+00 0.369E-03 -.572E-03 -.479E-03
-.155E+02 -.798E+01 -.354E+02 0.176E+02 0.896E+01 0.403E+02 -.211E+01 -.101E+01 -.493E+01 -.652E-03 -.241E-03 -.560E-03
-.366E+02 0.254E+02 -.105E+02 0.410E+02 -.279E+02 0.126E+02 -.427E+01 0.249E+01 -.216E+01 -.324E-03 0.105E-04 0.362E-03
-.296E+02 -.204E+02 -.108E+02 0.339E+02 0.234E+02 0.121E+02 -.430E+01 -.309E+01 -.133E+01 -.927E-03 0.954E-04 0.622E-03
-.373E+02 0.158E+02 0.816E+01 0.422E+02 -.174E+02 -.835E+01 -.494E+01 0.162E+01 0.215E+00 -.763E-04 -.511E-03 -.339E-03
0.247E+02 -.133E+02 -.402E+02 -.275E+02 0.143E+02 0.448E+02 0.288E+01 -.106E+01 -.459E+01 0.372E-03 0.901E-03 0.109E-02
0.115E+02 0.331E+02 -.187E+02 -.132E+02 -.374E+02 0.214E+02 0.173E+01 0.443E+01 -.277E+01 -.459E-03 -.618E-03 0.195E-03
0.473E+02 -.128E+02 0.368E+02 -.517E+02 0.131E+02 -.397E+02 0.444E+01 -.430E+00 0.272E+01 0.784E-04 -.235E-03 -.323E-03
0.785E+00 -.453E+02 0.170E+02 -.309E+01 0.501E+02 -.189E+02 0.230E+01 -.473E+01 0.189E+01 -.323E-03 -.160E-03 -.308E-03
0.162E+02 0.363E+02 0.297E+02 -.186E+02 -.397E+02 -.331E+02 0.240E+01 0.328E+01 0.343E+01 -.867E-03 0.111E-03 0.746E-03
0.295E+02 -.585E+02 -.392E+02 -.322E+02 0.644E+02 0.425E+02 0.249E+01 -.567E+01 -.342E+01 0.233E-03 -.683E-03 -.684E-03
0.243E+02 0.320E+02 0.558E+02 -.263E+02 -.363E+02 -.604E+02 0.184E+01 0.415E+01 0.437E+01 0.844E-04 0.105E-02 -.781E-04
-.452E+02 -.527E+00 -.884E+01 0.523E+02 -.161E+00 0.108E+02 -.698E+01 0.724E+00 -.186E+01 0.621E-03 0.640E-03 -.253E-03
-----------------------------------------------------------------------------------------------
0.252E+02 -.105E+03 -.816E+01 -.639E-13 -.131E-12 -.568E-13 -.252E+02 0.105E+03 0.814E+01 -.830E-03 -.370E-02 0.181E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.17255 6.45030 8.51811 -0.060070 -0.053974 0.096049
7.93896 5.46249 8.27672 0.130886 0.045718 -0.050574
3.60339 4.50854 -0.03497 0.067722 -0.002976 0.064509
2.09905 8.21419 2.67144 -0.028068 0.000501 -0.022784
6.86209 8.38726 0.30556 0.216421 0.231413 0.025992
6.22426 5.45615 6.74755 0.025525 0.101444 -0.285707
2.17716 1.23748 5.10760 -0.020104 -0.053414 0.148185
5.32365 4.59593 2.67870 0.085495 -0.106021 0.098405
5.43465 1.08402 9.44619 0.059235 0.032880 0.074188
0.14087 4.90705 5.45618 0.366002 -0.097647 0.133431
4.39345 0.07522 6.92983 -0.073739 -0.085040 -0.135481
2.24934 2.45803 9.81958 -0.049633 -0.050932 -0.087783
10.02974 1.11779 8.94711 0.018927 -0.003821 -0.035844
8.58182 8.84987 4.22743 0.069535 0.096734 0.098991
6.02128 1.75433 2.13705 -0.180611 -0.300125 -0.071348
9.94450 7.07845 0.69452 0.081118 -0.085623 0.027786
8.80932 3.45407 7.43874 -0.048224 -0.076156 0.159133
6.19204 2.51133 7.04131 0.170096 0.101859 -0.271437
1.36986 2.02242 2.34314 0.025668 0.008559 -0.008078
5.86322 8.21555 5.46866 0.056728 0.049524 0.020492
0.24887 9.50644 6.50049 -0.043281 0.134785 0.045112
5.01015 9.05337 2.65993 -0.045403 -0.073387 0.027538
0.26287 6.93615 7.78854 -0.002785 0.056959 0.057873
8.29491 5.90410 3.18782 0.051210 -0.001796 0.144362
9.22975 1.22632 1.81553 0.063095 -0.088169 -0.072228
5.94360 7.43216 9.50154 -0.002152 -0.022260 -0.014136
3.83055 5.85014 9.20331 0.048284 -0.097346 -0.113618
4.78264 4.61597 1.10672 -0.206161 0.095777 -0.015221
2.00764 0.98828 3.48143 -0.036103 -0.020481 -0.004851
2.32887 1.59132 1.05101 -0.081843 0.086575 0.111608
3.69809 3.06690 9.23643 0.031428 -0.022061 0.043140
5.57719 3.94695 6.54595 0.030258 -0.152865 0.093541
6.08119 8.25390 1.73843 -0.064763 0.039652 0.029940
6.22690 6.62632 5.57929 0.028751 -0.101177 0.029036
4.20371 0.43958 8.51925 -0.070363 -0.022694 0.148398
5.10474 1.62783 0.78185 0.074420 0.003521 0.090288
8.14528 7.50177 3.44472 0.080910 -0.082162 -0.066131
6.14208 2.34910 8.65173 0.015632 -0.030136 0.092709
5.37185 1.28250 6.35856 0.124924 0.146401 0.049479
0.48678 6.62060 9.40072 -0.108636 0.002511 0.033554
1.46811 1.48467 8.76586 -0.027844 0.031496 0.065694
5.49717 2.99809 3.04860 -0.068987 -0.003329 0.040644
8.78733 6.85978 7.64533 -0.181564 0.007861 -0.013549
1.01673 7.94555 1.43129 -0.033450 -0.063939 -0.075672
7.75714 2.44358 6.60192 -0.179793 0.030401 0.088119
9.29881 2.57495 8.75538 -0.129223 0.119347 -0.138032
6.82747 5.25792 2.82729 -0.150192 -0.040309 0.078910
4.90164 8.36595 4.14831 -0.053478 0.069374 -0.079623
5.01935 8.69642 6.83371 0.109300 -0.178269 -0.056768
9.83328 8.55839 5.26438 -0.075228 -0.061597 -0.072551
3.51205 8.88784 2.00522 0.015542 0.045084 -0.060679
5.67495 0.37053 2.93954 -0.044313 0.156755 -0.047117
0.79616 5.84999 6.65518 -0.040348 -0.027246 -0.062726
9.98664 3.52258 6.29747 -0.051968 0.084964 0.069680
8.96918 5.30872 4.59147 -0.252126 0.060801 -0.109072
9.70253 0.61527 0.33019 -0.099224 0.055683 0.148220
6.75390 9.98923 9.56790 0.016698 -0.001171 0.119694
9.27618 0.05190 3.20633 0.083122 0.017435 -0.041578
1.78438 4.17992 0.14659 -0.084408 0.046619 0.299924
9.27049 10.02298 7.83952 0.009957 0.066151 0.049269
4.03566 5.52532 3.66979 -0.004926 -0.049518 -0.055357
7.21372 9.40537 5.30129 0.030592 -0.080215 -0.045679
9.41092 5.61213 1.73539 0.045697 0.012433 -0.187584
8.57137 8.10950 0.43531 -0.011642 -0.020537 -0.031514
3.17389 0.00083 5.76106 -0.114370 0.114239 0.013185
1.38913 4.53383 4.36954 0.080460 0.085930 0.238228
1.19241 8.36494 7.39450 0.141985 -0.091601 0.011888
7.69361 2.01688 1.69571 -0.025794 0.080209 -0.052083
0.71064 0.89455 5.88876 0.235900 -0.114980 -0.116911
2.94141 2.77614 5.33342 -0.093016 0.028411 -0.012890
3.71486 5.15682 5.05704 0.078847 -0.146432 -0.075908
2.65799 4.11789 4.97936 0.036970 -0.036617 -0.125501
8.97719 9.05139 0.29243 -0.034093 -0.031189 -0.012666
3.15772 9.28672 5.23271 0.023954 -0.038465 -0.012673
2.03556 8.03492 6.91059 -0.070852 0.085251 0.090800
7.70997 2.76341 0.98409 0.012968 -0.031607 0.061405
0.03865 1.65157 5.99711 -0.105530 0.120079 0.023868
6.93425 9.65721 8.53709 -0.039088 -0.040646 -0.045819
9.35521 0.79803 4.03097 0.049270 -0.040981 -0.042982
1.31581 4.72028 9.47855 0.019674 0.116315 0.016984
8.40227 0.41238 7.46431 -0.016203 0.009039 0.004091
4.44069 6.53263 3.68969 0.132188 0.206998 -0.109406
7.63292 9.60574 6.28852 -0.053848 -0.034856 -0.033595
0.12417 5.10011 2.15780 0.087539 0.013620 -0.051311
7.61788 0.44718 9.83344 -0.025692 -0.051123 -0.000494
0.16586 9.86336 3.14026 -0.029414 -0.039405 0.016137
1.22141 4.38158 1.05694 0.103839 -0.089021 -0.046984
8.93369 9.14590 8.40370 -0.028279 0.110157 -0.015815
3.10807 5.60989 3.06014 0.048652 -0.109277 -0.174307
6.75862 0.16640 4.92797 -0.004711 0.014777 0.018160
8.91400 4.92346 1.02923 0.055030 -0.048195 0.066392
3.34046 5.98270 5.52576 -0.158936 0.209059 -0.038142
1.07714 3.82779 3.67548 -0.115518 -0.170229 -0.232534
3.91765 2.65650 5.59808 0.185547 0.037719 0.067712
-----------------------------------------------------------------------------------
total drift: -0.015532 -0.028647 -0.011955
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.9866601446 eV
energy without entropy= -629.9315834570 energy(sigma->0) = -629.96830125
d Force = 0.8107069E-02[ 0.350E-03, 0.159E-01] d Energy = 0.8194329E-02-0.873E-04
d Force =-0.3265075E+01[-0.322E+01,-0.331E+01] d Ewald =-0.3265112E+01 0.370E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.8448811E-02 (-0.1589825E+01)
number of electron 378.9999996 magnetization
augmentation part 18.6746643 magnetization
free energy = -0.629995112552E+03 energy without entropy= -0.629939997529E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 2) ---------------------------------------
eigenvalue-minimisations : 4389
total energy-change (2. order) :-0.3074144E-01 (-0.3511843E-01)
number of electron 378.9999996 magnetization
augmentation part 18.6798071 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8444
0.8444
free energy = -0.630025853992E+03 energy without entropy= -0.629970737553E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 3) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.2192822E-02 (-0.6662406E-03)
number of electron 378.9999996 magnetization
augmentation part 18.6780713 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4462
1.0122 1.8802
free energy = -0.630023661170E+03 energy without entropy= -0.629968543598E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 4) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.9154128E-03 (-0.5964405E-03)
number of electron 378.9999996 magnetization
augmentation part 18.6764298 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2708
2.0717 0.9289 0.8119
free energy = -0.630022745757E+03 energy without entropy= -0.629967630054E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 5) ---------------------------------------
eigenvalue-minimisations : 4389
total energy-change (2. order) :-0.3926344E-04 (-0.1354556E-03)
number of electron 378.9999996 magnetization
augmentation part 18.6769564 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2716
2.2984 0.8611 0.9635 0.9635
free energy = -0.630022785021E+03 energy without entropy= -0.629967670094E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 6) ---------------------------------------
eigenvalue-minimisations : 4353
total energy-change (2. order) : 0.1112215E-04 (-0.5185032E-04)
number of electron 378.9999996 magnetization
augmentation part 18.6772209 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2537
2.3084 1.0085 1.0085 0.9714 0.9714
free energy = -0.630022773898E+03 energy without entropy= -0.629967659780E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 7) ---------------------------------------
eigenvalue-minimisations : 3570
total energy-change (2. order) : 0.5831720E-05 (-0.4715065E-05)
number of electron 378.9999996 magnetization
augmentation part 18.6772209 magnetization
free energy = -0.630022768067E+03 energy without entropy= -0.629967653716E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.8623 2 -84.8854 3 -86.8255 4 -86.0815 5 -86.4996
6 -86.4062 7 -86.1422 8 -86.6614 9 -86.5780 10 -86.5854
11 -87.0311 12 -86.4166 13 -86.5607 14 -85.8679 15 -86.9369
16 -86.4886 17 -86.2254 18 -86.8123 19 -85.9949 20 -86.7121
21 -85.8317 22 -87.0837 23 -86.6044 24 -86.6180 25 -86.3249
26 -73.1353 27 -73.2837 28 -72.9535 29 -72.6686 30 -72.5706
31 -72.4889 32 -72.9923 33 -72.7503 34 -73.0516 35 -72.9251
36 -72.6896 37 -72.5385 38 -72.6391 39 -73.0892 40 -72.4837
41 -72.7534 42 -72.7526 43 -72.1319 44 -72.6277 45 -72.6194
46 -72.5861 47 -72.7432 48 -73.0324 49 -73.1887 50 -72.1937
51 -72.6846 52 -72.9853 53 -72.6327 54 -72.5416 55 -72.7195
56 -73.0189 57 -49.9960 58 -50.2217 59 -50.0356 60 -49.9887
61 -50.8093 62 -49.8761 63 -50.1873 64 -64.8495 65 -65.0273
66 -64.5937 67 -64.6941 68 -65.4168 69 -64.5660 70 -65.0321
71 -64.6454 72 -29.1023 73 -35.6799 74 -36.0388 75 -35.7341
76 -36.1885 77 -35.5258 78 -34.4974 79 -34.4987 80 -34.1170
81 -34.4663 82 -34.0847 83 -34.4312 84 -34.3963 85 -34.4022
86 -34.4275 87 -34.2672 88 -34.2746 89 -33.6900 90 -34.1916
91 -34.2187 92 -35.2177 93 -35.3533 94 -35.5724
E-fermi : 4.1890 XC(G=0): -9.0530 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.3513 2.00000
2 -18.0724 2.00000
3 -17.9222 2.00000
4 -17.7660 2.00000
5 -17.7244 2.00000
6 -17.6530 2.00000
7 -17.5577 2.00000
8 -17.4269 2.00000
9 -17.2866 2.00000
10 -17.2340 2.00000
11 -17.1769 2.00000
12 -17.1060 2.00000
13 -17.0766 2.00000
14 -16.9638 2.00000
15 -16.8841 2.00000
16 -16.8364 2.00000
17 -16.7819 2.00000
18 -16.7381 2.00000
19 -16.7012 2.00000
20 -16.6689 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4161.69617 -4009.60437 -3706.10206 418.86589 -237.25387 329.99108
Hartree 2645.24583 2619.02730 2864.13990 45.39185 -190.20969 119.12842
E(xc) -1642.01452 -1641.43913 -1642.27350 0.28394 -0.16061 0.90667
Local -3746.50341 -3816.32661 -4390.08471 -433.08592 432.16492 -415.50112
n-local -106.36289 -103.50847 -99.07434 15.73869 0.87490 -1.29891
augment 91.09082 88.70610 86.84087 -3.33492 -0.95538 -1.07686
Kinetic 6449.10644 6389.78670 6410.14402 -54.33818 -8.10657 -39.72269
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 6.2437669 4.0191935 0.9678391 -10.4786490 -3.6463039 -7.5734058
in kB 9.5384134 6.1400000 1.4785385 -16.0079144 -5.5703479 -11.5696625
external PRESSURE = 5.7189840 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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0.108E+02 -.125E+03 -.121E+03 -.158E+02 0.137E+03 0.141E+03 0.492E+01 -.121E+02 -.200E+02 -.356E-02 -.895E-03 -.496E-02
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0.123E+03 0.627E+02 -.601E+01 -.143E+03 -.720E+02 0.911E+01 0.193E+02 0.938E+01 -.311E+01 -.968E-02 0.893E-02 0.213E-02
0.636E+02 0.122E+03 -.110E+03 -.664E+02 -.139E+03 0.130E+03 0.280E+01 0.168E+02 -.204E+02 0.371E-04 0.228E-02 -.216E-02
-.895E+02 0.721E+02 0.515E+02 0.102E+03 -.941E+02 -.535E+02 -.129E+02 0.219E+02 0.201E+01 -.175E-04 0.342E-02 0.198E-03
0.108E+03 0.444E+02 0.119E+03 -.116E+03 -.381E+02 -.141E+03 0.800E+01 -.625E+01 0.224E+02 -.135E-02 0.281E-02 0.323E-02
-.252E+02 -.466E+02 -.736E+02 0.301E+02 0.476E+02 0.950E+02 -.496E+01 -.984E+00 -.215E+02 -.739E-02 0.513E-02 0.669E-02
-.147E+03 -.548E+01 -.156E+02 0.168E+03 0.338E+01 0.159E+02 -.213E+02 0.214E+01 -.280E+00 -.381E-02 0.593E-02 -.117E-01
-.536E+02 0.471E+02 0.316E+02 0.694E+02 -.683E+02 -.367E+02 -.159E+02 0.212E+02 0.516E+01 0.805E-02 0.437E-03 0.668E-02
0.110E+02 0.599E+02 0.319E+02 -.244E+02 -.633E+02 -.236E+02 0.133E+02 0.341E+01 -.832E+01 0.624E-03 -.420E-02 -.559E-02
-.418E+02 0.407E+02 -.646E+02 0.453E+02 -.586E+02 0.669E+02 -.355E+01 0.179E+02 -.233E+01 -.517E-03 -.265E-02 0.198E-02
-.652E+01 0.291E+02 -.517E+01 0.321E+01 -.298E+02 0.802E+01 0.332E+01 0.636E+00 -.281E+01 -.146E-02 -.825E-03 0.835E-03
0.841E+01 -.275E+02 0.228E+02 -.134E+02 0.245E+02 -.257E+02 0.507E+01 0.295E+01 0.288E+01 0.199E-02 -.377E-02 0.882E-03
0.649E+02 -.624E+02 -.437E+02 -.652E+02 0.613E+02 0.443E+02 0.305E+00 0.103E+01 -.486E+00 0.498E-02 0.328E-02 0.739E-02
0.360E+01 0.252E+02 -.365E+01 -.107E+01 -.261E+02 0.227E+01 -.255E+01 0.951E+00 0.145E+01 0.217E-02 -.348E-03 -.355E-02
0.387E+02 -.278E+02 0.787E+02 -.374E+02 0.279E+02 -.824E+02 -.135E+01 0.187E-01 0.356E+01 -.262E-02 0.219E-03 -.314E-04
-.335E+02 -.342E+02 -.536E+01 0.343E+02 0.330E+02 0.359E+01 -.881E+00 0.114E+01 0.174E+01 0.135E-02 -.432E-03 -.303E-03
-.287E+02 0.553E+02 0.235E+02 0.277E+02 -.524E+02 -.230E+02 0.111E+01 -.289E+01 -.629E+00 0.407E-02 -.203E-03 0.162E-03
-.143E+02 0.524E+02 -.658E+01 0.110E+02 -.612E+02 0.869E+01 0.336E+01 0.881E+01 -.215E+01 -.106E-02 0.535E-03 0.166E-04
0.558E+02 0.505E+02 0.512E+01 -.582E+02 -.455E+02 -.150E+01 0.235E+01 -.495E+01 -.367E+01 -.454E-02 0.309E-02 0.363E-02
0.182E+02 -.588E+02 0.120E+03 -.136E+02 0.740E+02 -.126E+03 -.458E+01 -.152E+02 0.648E+01 0.235E-02 0.145E-02 0.647E-02
-.117E+03 -.231E+01 -.701E+02 0.118E+03 0.127E+02 0.866E+02 -.588E+00 -.104E+02 -.165E+02 0.613E-03 0.455E-02 -.852E-03
-.832E+02 -.756E+02 -.474E+02 0.839E+02 0.710E+02 0.561E+02 -.745E+00 0.464E+01 -.871E+01 0.376E-04 -.386E-02 0.381E-02
0.170E+02 -.176E+02 0.210E+02 -.129E+02 0.141E+02 -.199E+02 -.400E+01 0.347E+01 -.115E+01 0.598E-02 -.251E-02 -.256E-03
0.116E+02 -.384E+01 -.214E+02 -.188E+02 0.522E+01 0.230E+02 0.722E+01 -.143E+01 -.162E+01 -.311E-04 -.233E-02 0.252E-02
0.372E+01 -.424E+02 -.786E+02 0.140E+02 0.306E+02 0.922E+02 -.177E+02 0.120E+02 -.136E+02 -.530E-02 0.129E-02 0.449E-03
0.107E+02 -.178E+02 -.551E+01 -.102E+02 0.183E+02 0.538E+01 -.447E+00 -.546E+00 0.121E+00 -.246E-02 -.789E-03 0.169E-04
-.261E+02 -.357E+02 0.397E+01 0.288E+02 0.418E+02 -.488E+01 -.269E+01 -.611E+01 0.912E+00 0.493E-03 0.649E-03 -.171E-03
0.190E+02 0.626E+02 0.311E+02 -.190E+02 -.685E+02 -.348E+02 0.722E-01 0.598E+01 0.371E+01 -.735E-03 -.627E-04 0.166E-03
-.624E+02 0.256E+02 0.211E+02 0.683E+02 -.276E+02 -.242E+02 -.583E+01 0.212E+01 0.317E+01 -.339E-03 0.907E-03 -.571E-03
-.156E+02 -.613E+02 0.358E+02 0.158E+02 0.663E+02 -.406E+02 -.137E+00 -.502E+01 0.477E+01 0.146E-03 -.586E-03 0.295E-03
0.376E+02 -.350E+02 0.877E+01 -.422E+02 0.403E+02 -.806E+01 0.458E+01 -.534E+01 -.712E+00 0.512E-03 -.639E-03 0.104E-04
-.982E+01 0.208E+02 0.390E+02 0.107E+02 -.224E+02 -.440E+02 -.899E+00 0.165E+01 0.499E+01 0.160E-03 0.866E-04 -.595E-03
0.419E+01 -.426E+02 -.220E+02 -.370E+01 0.460E+02 0.258E+02 -.429E+00 -.339E+01 -.383E+01 0.577E-03 -.676E-03 0.795E-03
0.202E+02 -.187E+02 0.260E+02 -.227E+02 0.216E+02 -.300E+02 0.247E+01 -.281E+01 0.407E+01 0.372E-04 0.101E-02 -.145E-04
0.303E+02 -.108E+02 0.159E+02 -.346E+02 0.136E+02 -.178E+02 0.430E+01 -.282E+01 0.187E+01 0.572E-03 -.427E-03 -.705E-03
0.392E+01 -.282E+02 0.112E+02 -.175E+01 0.336E+02 -.111E+02 -.212E+01 -.534E+01 -.184E+00 -.464E-03 0.995E-03 0.243E-03
-.156E+02 -.795E+01 -.356E+02 0.176E+02 0.892E+01 0.406E+02 -.210E+01 -.997E+00 -.494E+01 0.581E-03 0.314E-04 -.224E-03
-.367E+02 0.251E+02 -.106E+02 0.410E+02 -.275E+02 0.128E+02 -.426E+01 0.246E+01 -.218E+01 0.704E-03 0.286E-03 0.146E-03
-.298E+02 -.204E+02 -.107E+02 0.341E+02 0.234E+02 0.120E+02 -.433E+01 -.310E+01 -.130E+01 0.190E-03 -.559E-03 -.226E-04
-.375E+02 0.159E+02 0.825E+01 0.424E+02 -.175E+02 -.846E+01 -.494E+01 0.164E+01 0.237E+00 0.290E-03 -.275E-03 0.461E-03
0.244E+02 -.136E+02 -.401E+02 -.271E+02 0.145E+02 0.447E+02 0.286E+01 -.109E+01 -.461E+01 0.869E-03 0.427E-03 0.771E-03
0.115E+02 0.330E+02 -.188E+02 -.133E+02 -.373E+02 0.215E+02 0.175E+01 0.441E+01 -.277E+01 0.666E-03 0.408E-04 -.536E-03
0.470E+02 -.127E+02 0.367E+02 -.512E+02 0.130E+02 -.395E+02 0.438E+01 -.401E+00 0.271E+01 -.124E-02 0.178E-03 0.219E-03
0.655E+00 -.454E+02 0.170E+02 -.296E+01 0.501E+02 -.188E+02 0.230E+01 -.474E+01 0.188E+01 0.826E-04 -.558E-03 0.461E-03
0.161E+02 0.365E+02 0.296E+02 -.185E+02 -.399E+02 -.331E+02 0.238E+01 0.333E+01 0.344E+01 0.674E-03 0.435E-03 0.307E-03
0.301E+02 -.585E+02 -.377E+02 -.328E+02 0.640E+02 0.407E+02 0.257E+01 -.557E+01 -.321E+01 -.125E-02 0.793E-03 -.166E-03
0.239E+02 0.317E+02 0.556E+02 -.258E+02 -.358E+02 -.600E+02 0.177E+01 0.407E+01 0.431E+01 0.572E-03 -.281E-03 0.346E-03
-.446E+02 -.383E+00 -.859E+01 0.514E+02 -.272E+00 0.104E+02 -.687E+01 0.735E+00 -.182E+01 -.314E-03 -.855E-03 0.103E-03
-----------------------------------------------------------------------------------------------
0.276E+02 -.105E+03 -.448E+01 -.242E-12 0.111E-12 -.107E-12 -.276E+02 0.105E+03 0.446E+01 -.128E-01 -.186E-01 0.160E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.18024 6.45085 8.50951 -0.065004 -0.054626 0.146226
7.94018 5.46847 8.27313 0.026183 -0.031211 -0.076184
3.61791 4.50352 -0.03711 -0.101475 0.000398 -0.002906
2.09685 8.21571 2.66907 -0.050394 -0.001634 -0.074242
6.86184 8.38873 0.31040 0.102348 0.122537 -0.025403
6.22537 5.45755 6.73391 0.049094 0.017279 -0.120657
2.17970 1.24327 5.10864 -0.005660 -0.072122 0.016417
5.32446 4.59606 2.67929 0.032824 -0.103581 0.086168
5.43320 1.08296 9.44633 0.041458 0.076106 0.107931
0.14283 4.90241 5.45865 0.179344 -0.036510 0.026700
4.39377 0.07308 6.92933 -0.018670 -0.032537 -0.066519
2.25032 2.45671 9.82326 -0.127468 0.113364 -0.075111
10.02684 1.11851 8.94462 -0.051364 0.056232 0.065882
8.58225 8.84779 4.22977 0.023478 0.004548 -0.062650
6.01670 1.75163 2.13790 -0.080679 -0.158475 -0.039257
9.94350 7.07359 0.68980 0.071624 -0.010301 0.073825
8.80748 3.45397 7.44276 -0.093102 0.007613 0.094712
6.19262 2.51232 7.04137 0.121120 0.042019 -0.120852
1.36527 2.02519 2.34120 -0.016693 -0.011947 0.089294
5.86311 8.21700 5.46694 0.034831 -0.039191 -0.009676
0.24965 9.51038 6.49906 -0.021501 0.067131 0.053978
5.00694 9.05593 2.66368 -0.021673 0.012286 0.001005
0.25958 6.93893 7.78502 -0.029408 0.041941 0.022541
8.29808 5.89835 3.18591 -0.012801 0.002948 0.131695
9.22857 1.22158 1.81561 -0.001643 -0.016792 -0.061529
5.93962 7.42863 9.50856 0.024954 0.022973 0.023742
3.83839 5.83766 9.18827 0.094195 -0.119348 -0.118519
4.79011 4.62074 1.10415 -0.124501 0.079480 0.057603
2.00499 0.99021 3.47901 -0.009419 0.021351 0.122288
2.32492 1.59396 1.05426 -0.035206 0.011038 0.076840
3.70147 3.05367 9.24128 0.049056 0.060878 0.041005
5.57654 3.94542 6.54820 -0.003209 -0.094820 0.055831
6.08053 8.26144 1.74401 -0.012547 0.010102 0.008983
6.23230 6.62611 5.57016 0.002050 0.030348 -0.051234
4.20210 0.43931 8.51981 -0.068014 -0.054943 0.088274
5.10245 1.62459 0.78430 0.057340 -0.012290 0.022525
8.15299 7.49590 3.44349 0.094827 0.007349 -0.020250
6.14502 2.34754 8.65503 0.005201 -0.018207 0.007571
5.37980 1.27826 6.36138 0.039456 0.094672 0.039403
0.48236 6.61747 9.39500 -0.102568 -0.004280 0.044927
1.46160 1.49210 8.76697 0.033299 0.021565 0.065638
5.49519 2.99955 3.04801 -0.072149 -0.051146 0.024031
8.78228 6.86332 7.64186 -0.091122 0.070081 -0.030086
1.01519 7.94599 1.42503 -0.011838 -0.084110 -0.049876
7.75419 2.44436 6.60307 -0.020092 0.060719 0.065085
9.29249 2.57746 8.75690 -0.075643 -0.001837 -0.059478
6.82378 5.25848 2.83234 -0.022718 0.002769 0.068500
4.89449 8.37070 4.15066 -0.026987 0.036475 -0.005713
5.02235 8.69452 6.83411 0.079249 -0.146300 -0.059773
9.83093 8.56027 5.26494 0.016694 -0.060627 0.013317
3.51255 8.88766 2.00514 -0.050519 0.042183 -0.069926
5.66857 0.37659 2.94610 -0.087605 0.002308 -0.008563
0.79003 5.85419 6.64903 -0.000935 0.043705 0.009566
9.99006 3.52505 6.30644 -0.079672 -0.001988 0.082684
8.96829 5.29770 4.58648 -0.142713 0.017189 -0.013621
9.69799 0.61569 0.32970 -0.070883 0.040083 0.053358
6.75033 9.98752 9.57202 0.014559 -0.027274 0.051371
9.27558 0.04688 3.20496 0.062168 0.026011 -0.034382
1.79555 4.18727 0.15824 -0.005332 -0.037089 0.143329
9.26935 10.02356 7.83682 -0.025033 0.096100 0.062924
4.03364 5.52513 3.66843 -0.007930 0.048858 -0.134275
7.21388 9.40328 5.29821 0.001226 -0.067650 -0.032088
9.41395 5.60781 1.73227 0.065666 0.019780 -0.134759
8.56853 8.10629 0.43574 0.048073 -0.023653 -0.043683
3.17165 0.00427 5.76435 -0.075809 0.004074 -0.047413
1.39026 4.53284 4.37526 0.056231 -0.041305 0.037955
1.19110 8.36773 7.39717 0.014807 -0.029789 0.034537
7.69231 2.01647 1.70079 -0.051812 -0.007215 0.002801
0.71508 0.89650 5.88736 0.026946 0.019315 -0.048882
2.94663 2.78030 5.33669 0.075968 -0.050025 0.000826
3.71365 5.16144 5.05969 0.003223 0.128402 -0.035912
2.65994 4.11987 4.97727 0.104845 -0.052489 -0.013902
8.97548 9.04695 0.28637 -0.031136 -0.037552 0.000484
3.15688 9.29010 5.23173 0.024524 0.036256 0.027655
2.03412 8.04066 6.91794 0.043148 0.039355 0.034062
7.70527 2.76308 0.99206 0.033615 0.020965 0.006964
0.03604 1.65298 5.99562 0.015273 0.006014 -0.003779
6.92782 9.65138 8.54116 -0.037378 -0.029750 -0.031425
9.35653 0.79283 4.02971 0.060771 -0.039284 -0.049787
1.32631 4.73068 9.49021 0.040988 0.087042 0.059594
8.40145 0.41531 7.46305 -0.016603 -0.000943 -0.000490
4.44413 6.53525 3.68445 0.049578 0.074553 -0.113458
7.63036 9.60078 6.28647 -0.038600 -0.025397 -0.010652
0.12952 5.10162 2.15867 0.068346 0.023887 -0.056050
7.61502 0.44419 9.83199 0.011087 -0.018953 0.014300
0.16323 9.85506 3.13492 -0.006163 -0.036627 0.023698
1.23700 4.39340 1.06966 0.113101 -0.098871 -0.030245
8.92989 9.14764 8.40223 -0.013495 0.118083 -0.032828
3.10307 5.60548 3.05445 0.159105 -0.098420 -0.087189
6.76019 0.16510 4.92655 -0.006741 0.028539 0.010696
8.92402 4.91421 1.02909 0.028290 -0.083124 0.030290
3.31667 5.99497 5.51086 -0.061047 -0.005002 -0.126652
1.08426 3.82287 3.67540 -0.094939 -0.067098 -0.146014
3.92766 2.65698 5.60163 -0.022272 0.079427 0.006858
-----------------------------------------------------------------------------------
total drift: -0.011374 -0.040696 -0.005791
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -630.0227680667 eV
energy without entropy= -629.9676537159 energy(sigma->0) = -630.00439662
d Force = 0.3578230E-01[ 0.219E-01, 0.496E-01] d Energy = 0.3610792E-01-0.326E-03
d Force =-0.4256780E+01[-0.416E+01,-0.435E+01] d Ewald =-0.4256504E+01-0.276E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.036108 1 .order -0.035782 -0.049617 -0.021947
(g-gl).g = 0.128E+00 g.g = 0.123E+00 gl.gl = 0.107E+00
g(Force) = 0.123E+00 g(Stress)= 0.000E+00 ortho = 0.949E-03
gamma = 1.19527
trial = 0.39975
opt step = 0.68271 (harmonic = 0.71684) maximal distance =0.02663204
next E = -630.030651 (d E = -0.04399)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.5401543E-02 (-0.7967027E+00)
number of electron 378.9999997 magnetization
augmentation part 18.6746274 magnetization
free energy = -0.630017372356E+03 energy without entropy= -0.629962231236E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 2) ---------------------------------------
eigenvalue-minimisations : 4398
total energy-change (2. order) :-0.1539966E-01 (-0.1759052E-01)
number of electron 378.9999997 magnetization
augmentation part 18.6776854 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8470
0.8470
free energy = -0.630032772019E+03 energy without entropy= -0.629977629887E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 3) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.1094625E-02 (-0.3356184E-03)
number of electron 378.9999997 magnetization
augmentation part 18.6768081 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4445
1.0130 1.8761
free energy = -0.630031677394E+03 energy without entropy= -0.629976534498E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 4) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.4573914E-03 (-0.2956063E-03)
number of electron 378.9999997 magnetization
augmentation part 18.6759321 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2715
2.0741 0.9265 0.8138
free energy = -0.630031220003E+03 energy without entropy= -0.629976078732E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 5) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) :-0.1977023E-04 (-0.6752036E-04)
number of electron 378.9999997 magnetization
augmentation part 18.6762303 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2704
2.2998 0.8600 0.9610 0.9610
free energy = -0.630031239773E+03 energy without entropy= -0.629976099024E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 6) ---------------------------------------
eigenvalue-minimisations : 4362
total energy-change (2. order) : 0.5769536E-05 (-0.2584197E-04)
number of electron 378.9999997 magnetization
augmentation part 18.6764009 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2536
2.3136 1.0067 1.0067 0.9705 0.9705
free energy = -0.630031234003E+03 energy without entropy= -0.629976093797E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 7) ---------------------------------------
eigenvalue-minimisations : 2760
total energy-change (2. order) : 0.3141577E-05 (-0.2215527E-05)
number of electron 378.9999997 magnetization
augmentation part 18.6764009 magnetization
free energy = -0.630031230862E+03 energy without entropy= -0.629976090534E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.8406 2 -84.8799 3 -86.8143 4 -86.0892 5 -86.4956
6 -86.4028 7 -86.1523 8 -86.6514 9 -86.5765 10 -86.5809
11 -87.0413 12 -86.4196 13 -86.5731 14 -85.8666 15 -86.9222
16 -86.4946 17 -86.2222 18 -86.8051 19 -85.9904 20 -86.7250
21 -85.8459 22 -87.0814 23 -86.6161 24 -86.6099 25 -86.3198
26 -73.1069 27 -73.2586 28 -72.9571 29 -72.6566 30 -72.5809
31 -72.4940 32 -72.9940 33 -72.7519 34 -73.0575 35 -72.9233
36 -72.6888 37 -72.5231 38 -72.6266 39 -73.0878 40 -72.4984
41 -72.7662 42 -72.7414 43 -72.1420 44 -72.6197 45 -72.6208
46 -72.5901 47 -72.7365 48 -73.0437 49 -73.2026 50 -72.2060
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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 -4162.13275 -4011.50893 -3700.86406 418.85571 -241.32870 324.46943
Hartree 2643.92071 2619.05258 2868.18555 45.54504 -191.11374 116.42061
E(xc) -1641.99148 -1641.41517 -1642.26178 0.27483 -0.14587 0.90664
Local -3744.49054 -3814.85570 -4399.42196 -433.43547 436.62321 -407.62186
n-local -106.22703 -103.46807 -98.88630 15.77282 0.56686 -1.41402
augment 91.09623 88.71605 86.84490 -3.33164 -0.93073 -1.06847
Kinetic 6448.76492 6389.74451 6410.04549 -54.09679 -7.93950 -39.54922
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 6.3177297 3.6429316 1.0195006 -10.4154953 -4.2684553 -7.8568959
in kB 9.6514041 5.5651961 1.5574602 -15.9114364 -6.5207897 -12.0027417
external PRESSURE = 5.5913535 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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0.236E+02 0.314E+02 0.554E+02 -.254E+02 -.355E+02 -.598E+02 0.171E+01 0.402E+01 0.426E+01 0.427E-03 -.248E-03 0.279E-03
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-----------------------------------------------------------------------------------------------
0.293E+02 -.104E+03 -.187E+01 0.476E-12 -.257E-13 -.291E-12 -.293E+02 0.104E+03 0.188E+01 -.897E-02 -.142E-01 0.124E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.18568 6.45123 8.50342 -0.072549 -0.052863 0.190550
7.94103 5.47271 8.27059 -0.053715 -0.089107 -0.087044
3.62818 4.49996 -0.03862 -0.222785 0.002724 -0.047160
2.09529 8.21679 2.66738 -0.064597 -0.006239 -0.111193
6.86166 8.38976 0.31382 0.022211 0.043048 -0.055417
6.22615 5.45854 6.72426 0.059290 -0.039290 -0.007524
2.18149 1.24737 5.10938 0.009493 -0.082288 -0.079693
5.32503 4.59616 2.67970 -0.004244 -0.102024 0.075824
5.43217 1.08221 9.44643 0.028515 0.105975 0.133563
0.14421 4.89913 5.46039 0.049054 0.006384 -0.046310
4.39399 0.07157 6.92897 0.019608 0.008739 -0.018576
2.25102 2.45578 9.82586 -0.177753 0.233055 -0.068564
10.02478 1.11902 8.94286 -0.102728 0.096441 0.138190
8.58255 8.84632 4.23143 -0.011220 -0.063359 -0.179578
6.01346 1.74972 2.13850 -0.012160 -0.058655 -0.010595
9.94279 7.07016 0.68645 0.065357 0.033580 0.109427
8.80618 3.45390 7.44560 -0.121385 0.068770 0.031626
6.19303 2.51302 7.04141 0.086961 0.001653 -0.015174
1.36202 2.02715 2.33983 -0.050247 -0.022919 0.162679
5.86302 8.21802 5.46573 0.018640 -0.104467 -0.031441
0.25020 9.51318 6.49804 -0.005076 0.020851 0.060015
5.00467 9.05775 2.66632 -0.008670 0.075413 -0.014967
0.25725 6.94090 7.78253 -0.047946 0.031485 0.000785
8.30033 5.89428 3.18456 -0.057162 0.007117 0.120125
9.22774 1.21822 1.81567 -0.047649 0.036449 -0.054568
5.93681 7.42612 9.51354 0.042610 0.052334 0.045423
3.84394 5.82883 9.17761 0.127172 -0.135248 -0.120220
4.79540 4.62411 1.10233 -0.066703 0.066907 0.109490
2.00312 0.99157 3.47730 0.009510 0.050565 0.211587
2.32212 1.59583 1.05655 -0.001349 -0.043957 0.051693
3.70386 3.04431 9.24471 0.061493 0.122114 0.038909
5.57608 3.94434 6.54978 -0.026521 -0.052841 0.028732
6.08006 8.26677 1.74796 0.024702 -0.011030 -0.006318
6.23612 6.62595 5.56369 -0.015741 0.124353 -0.108647
4.20095 0.43911 8.52021 -0.066764 -0.078229 0.045378
5.10083 1.62230 0.78604 0.045306 -0.023877 -0.025999
8.15845 7.49175 3.44263 0.105084 0.071574 0.011691
6.14710 2.34643 8.65736 -0.003073 -0.009532 -0.052245
5.38543 1.27526 6.36337 -0.020034 0.059034 0.032434
0.47924 6.61526 9.39096 -0.098138 -0.007544 0.053220
1.45699 1.49736 8.76775 0.077275 0.012983 0.066809
5.49379 3.00059 3.04759 -0.074465 -0.085790 0.012010
8.77870 6.86583 7.63940 -0.027079 0.115977 -0.043477
1.01411 7.94631 1.42059 0.003346 -0.098650 -0.032400
7.75211 2.44491 6.60389 0.094655 0.081476 0.048286
9.28801 2.57923 8.75798 -0.034873 -0.090422 -0.003076
6.82117 5.25888 2.83592 0.069512 0.034695 0.061152
4.88943 8.37407 4.15232 -0.007368 0.011730 0.047108
5.02447 8.69317 6.83439 0.058027 -0.123880 -0.062826
9.82927 8.56160 5.26534 0.083114 -0.059620 0.075035
3.51290 8.88754 2.00508 -0.097308 0.039956 -0.076728
5.66405 0.38089 2.95074 -0.117849 -0.109678 0.018027
0.78570 5.85716 6.64469 0.025839 0.095608 0.061524
9.99248 3.52680 6.31280 -0.099841 -0.064547 0.091008
8.96767 5.28990 4.58295 -0.066547 -0.010069 0.054146
9.69477 0.61598 0.32935 -0.049962 0.029129 -0.013193
6.74781 9.98631 9.57494 0.013263 -0.044158 0.002211
9.27515 0.04332 3.20399 0.049549 0.031460 -0.029699
1.80346 4.19247 0.16649 0.046828 -0.095978 0.033296
9.26853 10.02398 7.83490 -0.049415 0.117482 0.073222
4.03221 5.52499 3.66746 -0.008783 0.116994 -0.189268
7.21399 9.40181 5.29603 -0.017987 -0.058483 -0.019713
9.41609 5.60475 1.73006 0.079018 0.027571 -0.098373
8.56652 8.10403 0.43605 0.091479 -0.024973 -0.052906
3.17007 0.00671 5.76667 -0.049455 -0.072645 -0.090526
1.39106 4.53214 4.37931 0.041907 -0.129723 -0.101595
1.19017 8.36970 7.39906 -0.075206 0.013392 0.049668
7.69140 2.01618 1.70438 -0.069068 -0.070705 0.041831
0.71823 0.89789 5.88638 -0.120355 0.110636 -0.001179
2.95032 2.78325 5.33900 0.190871 -0.106714 0.009781
3.71279 5.16471 5.06157 -0.061730 0.329349 -0.010915
2.66133 4.12128 4.97579 0.152914 -0.060257 0.064606
8.97427 9.04382 0.28208 -0.029389 -0.043029 0.009830
3.15628 9.29250 5.23103 0.024987 0.087948 0.055816
2.03311 8.04473 6.92314 0.125054 0.006587 -0.006079
7.70194 2.76285 0.99771 0.047968 0.058185 -0.031728
0.03418 1.65397 5.99456 0.099958 -0.072186 -0.023077
6.92326 9.64725 8.54404 -0.035942 -0.022272 -0.021566
9.35747 0.78915 4.02881 0.069042 -0.038302 -0.054977
1.33374 4.73805 9.49846 0.055946 0.066346 0.089250
8.40087 0.41739 7.46215 -0.016581 -0.008240 -0.003833
4.44658 6.53711 3.68075 -0.008257 -0.017313 -0.116007
7.62854 9.59727 6.28503 -0.027836 -0.018936 0.005268
0.13330 5.10269 2.15929 0.053998 0.031226 -0.060266
7.61301 0.44208 9.83097 0.037066 0.003525 0.024301
0.16138 9.84919 3.13114 0.009847 -0.034975 0.028782
1.24804 4.40177 1.07867 0.120720 -0.106237 -0.019454
8.92720 9.14887 8.40119 -0.002914 0.123494 -0.045002
3.09952 5.60236 3.05041 0.235787 -0.090396 -0.026523
6.76131 0.16418 4.92554 -0.007948 0.038217 0.005097
8.93112 4.90766 1.02899 0.010319 -0.107528 0.005272
3.29982 6.00366 5.50031 0.018924 -0.165403 -0.186774
1.08929 3.81938 3.67535 -0.082675 0.003290 -0.087078
3.93474 2.65732 5.60415 -0.165176 0.108757 -0.035206
-----------------------------------------------------------------------------------
total drift: -0.022393 -0.031667 0.018334
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -630.0312308619 eV
energy without entropy= -629.9760905340 energy(sigma->0) = -630.01285075
d Force = 0.8361388E-02[ 0.119E-02, 0.155E-01] d Energy = 0.8462795E-02-0.101E-03
d Force =-0.2896899E+01[-0.285E+01,-0.294E+01] d Ewald =-0.2896792E+01-0.107E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.1058999E-01 (-0.1113240E+01)
number of electron 379.0000008 magnetization
augmentation part 18.6782633 magnetization
free energy = -0.630041823991E+03 energy without entropy= -0.629986648188E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 2) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) :-0.2161632E-01 (-0.2456673E-01)
number of electron 379.0000008 magnetization
augmentation part 18.6806883 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8501
0.8501
free energy = -0.630063440315E+03 energy without entropy= -0.630008267965E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 3) ---------------------------------------
eigenvalue-minimisations : 4497
total energy-change (2. order) : 0.1656990E-02 (-0.4177599E-03)
number of electron 379.0000008 magnetization
augmentation part 18.6796208 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4799
1.0133 1.9465
free energy = -0.630061783325E+03 energy without entropy= -0.630006611526E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 4) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.6825285E-03 (-0.4566976E-03)
number of electron 379.0000008 magnetization
augmentation part 18.6784191 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2549
2.0399 0.9691 0.7556
free energy = -0.630061100797E+03 energy without entropy= -0.630005930339E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 5) ---------------------------------------
eigenvalue-minimisations : 4335
total energy-change (2. order) :-0.3155699E-04 (-0.1070727E-03)
number of electron 379.0000008 magnetization
augmentation part 18.6787544 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2331
2.2343 0.8795 0.9093 0.9093
free energy = -0.630061132354E+03 energy without entropy= -0.630005962717E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 6) ---------------------------------------
eigenvalue-minimisations : 4380
total energy-change (2. order) : 0.1354398E-04 (-0.3202959E-04)
number of electron 379.0000008 magnetization
augmentation part 18.6788547 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2448
2.2434 1.0258 1.0258 0.9645 0.9645
free energy = -0.630061118810E+03 energy without entropy= -0.630005950051E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 7) ---------------------------------------
eigenvalue-minimisations : 2931
total energy-change (2. order) : 0.3395351E-05 (-0.3197368E-05)
number of electron 379.0000008 magnetization
augmentation part 18.6788547 magnetization
free energy = -0.630061115414E+03 energy without entropy= -0.630005946689E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
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6 -86.4066 7 -86.1525 8 -86.6488 9 -86.5786 10 -86.5937
11 -87.0507 12 -86.4301 13 -86.5775 14 -85.8613 15 -86.9320
16 -86.4849 17 -86.2158 18 -86.7975 19 -85.9937 20 -86.7021
21 -85.8457 22 -87.0769 23 -86.6148 24 -86.6109 25 -86.3236
26 -73.0779 27 -73.2657 28 -72.9446 29 -72.6635 30 -72.5704
31 -72.5048 32 -72.9947 33 -72.7425 34 -73.0560 35 -72.8956
36 -72.7174 37 -72.5298 38 -72.6188 39 -73.0811 40 -72.4997
41 -72.7741 42 -72.7506 43 -72.1418 44 -72.6320 45 -72.6353
46 -72.5988 47 -72.7379 48 -73.0322 49 -73.1920 50 -72.1901
51 -72.6850 52 -73.0022 53 -72.6463 54 -72.5384 55 -72.7057
56 -73.0332 57 -49.9926 58 -50.2195 59 -50.0358 60 -49.9991
61 -50.8245 62 -49.8753 63 -50.1925 64 -64.8462 65 -65.0438
66 -64.6193 67 -64.6998 68 -65.4071 69 -64.5745 70 -65.0445
71 -64.6614 72 -29.1180 73 -35.6950 74 -36.0656 75 -35.7428
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81 -34.4768 82 -34.0628 83 -34.4388 84 -34.3947 85 -34.4142
86 -34.4416 87 -34.3037 88 -34.2961 89 -33.7140 90 -34.1894
91 -34.2314 92 -35.2163 93 -35.3205 94 -35.5945
E-fermi : 4.1769 XC(G=0): -9.0523 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.5000 0.0000 0.0000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4165.49065 -4007.32480 -3697.76504 419.69169 -242.63022 318.79210
Hartree 2641.15986 2620.31071 2873.24486 45.91367 -192.27330 113.16780
E(xc) -1642.04679 -1641.49771 -1642.33142 0.27212 -0.14679 0.90782
Local -3737.97125 -3819.87959 -4408.20716 -434.84358 439.08535 -398.84471
n-local -106.53951 -103.24938 -99.09995 15.85602 0.53896 -1.57965
augment 91.11014 88.69569 86.88753 -3.32936 -0.91751 -1.04890
Kinetic 6448.84179 6389.83664 6410.86853 -54.08771 -7.70351 -39.37651
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 6.4412585 4.2692364 0.9750093 -10.5271554 -4.0470184 -7.9820637
in kB 9.8401153 6.5219829 1.4894921 -16.0820160 -6.1825073 -12.1939566
external PRESSURE = 5.9505301 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
0.287E+02 -.105E+03 -.973E+00 -.419E-12 -.366E-12 -.108E-12 -.287E+02 0.105E+03 0.958E+00 0.197E-02 0.190E-01 0.190E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.18955 6.45046 8.50149 0.098891 0.001145 0.106459
7.94072 5.47501 8.26612 -0.104479 -0.063053 -0.094358
3.63361 4.49644 -0.04118 -0.120498 0.028109 0.019442
2.09230 8.21773 2.66324 -0.052058 -0.004167 -0.107090
6.86197 8.39175 0.31604 -0.022067 -0.066826 -0.018666
6.22825 5.45868 6.71439 0.010129 -0.015462 0.052878
2.18351 1.24967 5.10837 -0.006494 -0.043570 0.007253
5.32552 4.59401 2.68178 -0.012685 -0.027838 0.034329
5.43177 1.08379 9.44947 -0.016621 0.018706 -0.031808
0.14668 4.89597 5.46113 -0.074128 -0.000600 -0.034743
4.39465 0.07024 6.92821 0.049301 -0.008810 0.038550
2.24781 2.45997 9.82696 -0.101044 0.137046 0.048288
10.02045 1.12166 8.94413 -0.040246 0.070849 0.103955
8.58261 8.84344 4.22914 0.055766 -0.007677 -0.092071
6.00993 1.74651 2.13887 0.034667 0.018095 0.064614
9.94351 7.06744 0.68550 -0.000647 0.049254 0.057807
8.80219 3.45535 7.44916 -0.049719 0.101460 0.005427
6.19536 2.51376 7.04112 0.002950 -0.058959 0.082030
1.35764 2.02861 2.34203 -0.037228 -0.049906 0.150985
5.86335 8.21675 5.46382 -0.014122 -0.037814 -0.057463
0.25064 9.51644 6.49834 -0.022112 0.019936 0.044762
5.00219 9.06123 2.66866 -0.060173 -0.012905 -0.025075
0.25385 6.94357 7.78005 -0.077800 0.042018 0.021382
8.30133 5.89034 3.18584 -0.013980 0.026832 0.017588
9.22585 1.21565 1.81453 -0.064745 0.059937 0.002787
5.93491 7.42476 9.51954 0.015554 0.029252 0.030947
3.85232 5.81698 9.16426 0.019124 -0.182463 -0.042265
4.79925 4.62898 1.10291 -0.089503 0.043844 0.070586
2.00145 0.99406 3.48024 0.004830 0.062041 0.129059
2.31927 1.59675 1.06000 -0.020185 0.008490 -0.017795
3.70762 3.03758 9.24902 0.002188 0.134469 0.036012
5.57503 3.94208 6.55201 -0.041380 0.028997 -0.011849
6.08014 8.27190 1.75180 0.047727 -0.005880 -0.013269
6.23961 6.62854 5.55480 0.005342 0.000933 -0.081593
4.19833 0.43719 8.52161 0.007085 -0.066402 0.009562
5.10020 1.61946 0.78722 0.006449 0.003529 0.023792
8.16625 7.48915 3.44201 0.083930 -0.004057 -0.029094
6.14912 2.34511 8.65856 -0.001268 -0.000110 -0.071653
5.39065 1.27354 6.36608 -0.075584 0.002415 0.015073
0.47394 6.61287 9.38806 -0.072785 -0.022708 0.023287
1.45406 1.50293 8.77001 0.011582 -0.005300 0.051148
5.49075 2.99974 3.04744 -0.059991 -0.133613 0.004217
8.77451 6.87090 7.63596 -0.002435 0.101274 -0.033461
1.01310 7.94445 1.41542 0.046590 -0.076540 -0.011016
7.75209 2.44725 6.60577 0.140114 0.062652 0.002044
9.28274 2.57903 8.75899 -0.039684 -0.063131 0.045331
6.82008 5.26004 2.84087 0.064765 0.011670 0.047321
4.88418 8.37771 4.15502 -0.013295 0.005524 0.012316
5.02789 8.68909 6.83329 -0.015863 -0.011553 -0.027705
9.82943 8.56163 5.26739 0.058427 -0.029293 0.046585
3.51111 8.88829 2.00333 -0.085499 0.041514 -0.060897
5.65691 0.38279 2.95581 -0.095562 -0.065362 0.023553
0.78191 5.86226 6.64167 0.042974 0.059913 0.028372
9.99272 3.52714 6.32119 -0.061636 -0.010235 0.033673
8.96557 5.28183 4.58060 0.041418 -0.046287 0.141264
9.69044 0.61692 0.32871 -0.034337 0.010574 -0.021631
6.74556 9.98413 9.57793 0.019132 0.024154 -0.055945
9.27581 0.04044 3.20236 0.021580 0.010093 -0.053797
1.81244 4.19559 0.17551 0.016585 -0.039083 -0.123466
9.26663 10.02698 7.83459 -0.007505 0.133252 0.048726
4.03057 5.52743 3.66233 0.076214 0.075087 -0.048677
7.21371 9.39904 5.29341 -0.013213 0.001742 -0.036382
9.41998 5.60229 1.72568 0.015419 -0.005009 0.024733
8.56651 8.10120 0.43519 0.054175 -0.042827 -0.040323
3.16739 0.00756 5.76702 0.031494 -0.003865 0.020281
1.39279 4.52858 4.38114 0.055166 -0.178195 -0.135231
1.18758 8.37197 7.40205 0.008140 0.015433 0.006244
7.68895 2.01433 1.70892 -0.069023 -0.031303 -0.013171
0.71874 0.90171 5.88536 -0.037088 -0.001735 0.001212
2.95823 2.78386 5.34154 -0.010882 -0.051543 -0.075727
3.71057 5.17525 5.06322 -0.000302 0.097240 -0.182010
2.66609 4.12136 4.97572 0.158203 -0.024941 0.098395
8.97240 9.03971 0.27798 0.000655 -0.007058 0.006346
3.15622 9.29684 5.23156 0.026550 -0.021681 -0.013277
2.03484 8.04896 6.92824 0.055758 0.026826 0.036296
7.69965 2.76390 1.00268 0.044614 0.007135 0.016382
0.03452 1.65338 5.99299 0.019298 0.025949 -0.007157
6.91790 9.64261 8.54645 -0.035338 -0.008172 -0.004159
9.35994 0.78461 4.02670 0.075225 -0.015409 -0.028915
1.34244 4.74692 9.50873 0.067027 0.040034 0.130238
8.39993 0.41929 7.46117 -0.046076 0.009570 -0.018751
4.44885 6.53859 3.67447 -0.035008 -0.025358 -0.134081
7.62610 9.59333 6.28369 -0.016236 -0.022739 0.001271
0.13829 5.10445 2.15859 0.043652 0.035933 -0.059597
7.61179 0.44003 9.83047 0.037030 0.001184 0.019412
0.15972 9.84251 3.12797 0.040537 -0.034633 0.024471
1.26179 4.40785 1.08730 0.091330 -0.102061 0.043122
8.92443 9.15282 8.39915 -0.010070 0.085451 -0.024132
3.10115 5.59724 3.04577 0.171226 -0.066368 -0.056212
6.76225 0.16409 4.92464 0.007611 0.001275 0.015188
8.93848 4.89870 1.02901 0.010023 -0.097589 -0.004401
3.28331 6.00875 5.48559 -0.053221 0.016748 -0.091749
1.09253 3.81595 3.67338 -0.070520 0.035677 -0.050158
3.93823 2.66006 5.60590 0.007885 0.076833 0.015827
-----------------------------------------------------------------------------------
total drift: -0.028833 -0.011015 0.003455
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -630.0611154142 eV
energy without entropy= -630.0059466889 energy(sigma->0) = -630.04272584
d Force = 0.2969201E-01[ 0.207E-01, 0.387E-01] d Energy = 0.2988455E-01-0.193E-03
d Force =-0.3925164E+01[-0.387E+01,-0.398E+01] d Ewald =-0.3925297E+01 0.133E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.029885 1 .order -0.029692 -0.038721 -0.020663
(g-gl).g = 0.767E-01 g.g = 0.822E-01 gl.gl = 0.123E+00
g(Force) = 0.822E-01 g(Stress)= 0.000E+00 ortho = 0.420E-02
gamma = 0.62342
trial = 0.45635
opt step = 0.91891 (harmonic = 0.97849) maximal distance =0.02769857
next E = -630.071788 (d E = -0.04056)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.7884724E-02 (-0.1143790E+01)
number of electron 379.0000024 magnetization
augmentation part 18.6802680 magnetization
free energy = -0.630053234086E+03 energy without entropy= -0.629998029894E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 2) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) :-0.2220856E-01 (-0.2524404E-01)
number of electron 379.0000024 magnetization
augmentation part 18.6829420 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8502
0.8502
free energy = -0.630075442645E+03 energy without entropy= -0.630020241381E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 3) ---------------------------------------
eigenvalue-minimisations : 4524
total energy-change (2. order) : 0.1712336E-02 (-0.4289327E-03)
number of electron 379.0000024 magnetization
augmentation part 18.6818425 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4822
1.0127 1.9517
free energy = -0.630073730309E+03 energy without entropy= -0.630018529814E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 4) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.7022632E-03 (-0.4715141E-03)
number of electron 379.0000024 magnetization
augmentation part 18.6805355 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2543
2.0377 0.9688 0.7565
free energy = -0.630073028045E+03 energy without entropy= -0.630017829678E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 5) ---------------------------------------
eigenvalue-minimisations : 4335
total energy-change (2. order) :-0.3159728E-04 (-0.1103579E-03)
number of electron 379.0000024 magnetization
augmentation part 18.6808833 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2327
2.2322 0.8793 0.9097 0.9097
free energy = -0.630073059643E+03 energy without entropy= -0.630017862079E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 6) ---------------------------------------
eigenvalue-minimisations : 4380
total energy-change (2. order) : 0.1360640E-04 (-0.3302757E-04)
number of electron 379.0000024 magnetization
augmentation part 18.6810043 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2446
2.2446 1.0259 1.0259 0.9632 0.9632
free energy = -0.630073046036E+03 energy without entropy= -0.630017849350E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 7) ---------------------------------------
eigenvalue-minimisations : 2958
total energy-change (2. order) : 0.3441255E-05 (-0.3248640E-05)
number of electron 379.0000024 magnetization
augmentation part 18.6810043 magnetization
free energy = -0.630073042595E+03 energy without entropy= -0.630017846011E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.7943 2 -84.8788 3 -86.8201 4 -86.0986 5 -86.4739
6 -86.4102 7 -86.1520 8 -86.6472 9 -86.5804 10 -86.6068
11 -87.0589 12 -86.4419 13 -86.5819 14 -85.8555 15 -86.9427
16 -86.4756 17 -86.2095 18 -86.7894 19 -85.9974 20 -86.6784
21 -85.8445 22 -87.0722 23 -86.6128 24 -86.6126 25 -86.3278
26 -73.0482 27 -73.2729 28 -72.9326 29 -72.6708 30 -72.5602
31 -72.5163 32 -72.9949 33 -72.7330 34 -73.0541 35 -72.8671
36 -72.7466 37 -72.5365 38 -72.6108 39 -73.0738 40 -72.5010
41 -72.7827 42 -72.7606 43 -72.1411 44 -72.6445 45 -72.6497
46 -72.6077 47 -72.7399 48 -73.0198 49 -73.1803 50 -72.1733
51 -72.6829 52 -73.0205 53 -72.6512 54 -72.5293 55 -72.7053
56 -73.0488 57 -49.9903 58 -50.2191 59 -50.0499 60 -49.9941
61 -50.8288 62 -49.8665 63 -50.1961 64 -64.8402 65 -65.0473
66 -64.6358 67 -64.6968 68 -65.4138 69 -64.5688 70 -65.0492
71 -64.6649 72 -29.1317 73 -35.7078 74 -36.0961 75 -35.7196
76 -36.1687 77 -35.5547 78 -34.4810 79 -34.5173 80 -34.0878
81 -34.4788 82 -34.0624 83 -34.4302 84 -34.3945 85 -34.4171
86 -34.4526 87 -34.3452 88 -34.3043 89 -33.7554 90 -34.1741
91 -34.2334 92 -35.2628 93 -35.3122 94 -35.6457
E-fermi : 4.1683 XC(G=0): -9.0517 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4168.93274 -4003.17896 -3694.60157 420.39956 -243.91098 313.08100
Hartree 2638.28604 2621.54094 2878.37644 46.24317 -193.40306 109.88004
E(xc) -1642.09619 -1641.57548 -1642.39559 0.26972 -0.14789 0.90886
Local -3731.22858 -3824.85251 -4417.13066 -436.09471 441.48324 -389.98935
n-local -106.83218 -103.01557 -99.33070 15.93990 0.49611 -1.74167
augment 91.12055 88.67181 86.92793 -3.32606 -0.90431 -1.02894
Kinetic 6448.88834 6389.91126 6411.66993 -54.06854 -7.46264 -39.21256
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 6.5829074 4.8791597 0.8934364 -10.6369643 -3.8495368 -8.1026284
in kB 10.0565081 7.4537443 1.3648756 -16.2497678 -5.8808206 -12.3781398
external PRESSURE = 6.2917093 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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-----------------------------------------------------------------------------------------------
0.280E+02 -.105E+03 -.849E-01 0.298E-12 0.380E-12 -.799E-13 -.280E+02 0.105E+03 0.594E-01 0.239E-02 0.205E-01 0.188E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.19348 6.44967 8.49954 0.264895 0.055850 0.024207
7.94039 5.47734 8.26159 -0.153950 -0.037126 -0.096213
3.63911 4.49288 -0.04377 -0.019856 0.059008 0.081298
2.08927 8.21869 2.65904 -0.028231 -0.001763 -0.098862
6.86228 8.39377 0.31830 -0.064783 -0.177327 0.015409
6.23037 5.45881 6.70438 -0.035153 0.003611 0.128341
2.18556 1.25201 5.10734 -0.022732 -0.004401 0.099255
5.32601 4.59183 2.68389 -0.022348 0.049380 -0.006825
5.43136 1.08539 9.45255 -0.063435 -0.074416 -0.199993
0.14918 4.89276 5.46187 -0.187943 -0.015860 -0.023727
4.39532 0.06890 6.92743 0.079314 -0.025635 0.090445
2.24456 2.46421 9.82808 -0.026292 0.046074 0.162398
10.01606 1.12434 8.94542 0.015871 0.044813 0.066724
8.58267 8.84053 4.22682 0.119057 0.052122 0.007563
6.00636 1.74325 2.13925 0.077298 0.095671 0.130045
9.94425 7.06469 0.68453 -0.067413 0.069565 0.004403
8.79816 3.45681 7.45277 0.027440 0.137555 -0.026298
6.19772 2.51451 7.04082 -0.080472 -0.119728 0.180267
1.35321 2.03009 2.34426 -0.023061 -0.075344 0.141680
5.86369 8.21547 5.46188 -0.044965 0.028229 -0.086850
0.25109 9.51975 6.49865 -0.042398 0.024200 0.032064
4.99968 9.06476 2.67102 -0.114006 -0.112987 -0.037708
0.25041 6.94627 7.77753 -0.098117 0.045646 0.044273
8.30234 5.88635 3.18714 0.031298 0.043160 -0.082425
9.22394 1.21304 1.81338 -0.084729 0.080671 0.055667
5.93299 7.42338 9.52562 -0.011301 0.005778 0.014356
3.86081 5.80496 9.15072 -0.088678 -0.231307 0.037134
4.80315 4.63391 1.10350 -0.112212 0.019174 0.031296
1.99975 0.99658 3.48322 -0.001247 0.073030 0.043988
2.31639 1.59767 1.06350 -0.040955 0.061694 -0.086080
3.71143 3.03077 9.25338 -0.059263 0.149357 0.035518
5.57397 3.93980 6.55427 -0.056520 0.113735 -0.053062
6.08021 8.27709 1.75568 0.071091 -0.000250 -0.020680
6.24315 6.63115 5.54579 0.026578 -0.122796 -0.054155
4.19568 0.43525 8.52302 0.080089 -0.053943 -0.026118
5.09956 1.61659 0.78841 -0.033978 0.031950 0.075214
8.17416 7.48651 3.44139 0.063048 -0.080861 -0.071907
6.15117 2.34378 8.65977 0.000634 0.009961 -0.089930
5.39594 1.27180 6.36884 -0.131250 -0.054425 -0.002595
0.46856 6.61045 9.38512 -0.049070 -0.039924 -0.006165
1.45109 1.50858 8.77230 -0.054609 -0.023708 0.034546
5.48766 2.99889 3.04728 -0.045800 -0.182559 -0.003598
8.77026 6.87605 7.63249 0.022050 0.085791 -0.022028
1.01207 7.94258 1.41018 0.090318 -0.052541 0.011062
7.75208 2.44963 6.60768 0.188473 0.044564 -0.045357
9.27740 2.57882 8.76002 -0.046349 -0.036043 0.094514
6.81897 5.26122 2.84588 0.059260 -0.011564 0.033563
4.87885 8.38140 4.15777 -0.018837 -0.000551 -0.021068
5.03134 8.68495 6.83217 -0.089942 0.100283 0.008137
9.82959 8.56166 5.26946 0.034017 0.001415 0.017702
3.50929 8.88905 2.00157 -0.074089 0.043614 -0.044829
5.64968 0.38471 2.96095 -0.073112 -0.018355 0.027115
0.77807 5.86742 6.63861 0.057776 0.021518 -0.006289
9.99296 3.52748 6.32969 -0.024349 0.044946 -0.023327
8.96344 5.27366 4.57821 0.148094 -0.081897 0.229687
9.68604 0.61786 0.32806 -0.018412 -0.008182 -0.031056
6.74328 9.98191 9.58095 0.024121 0.094474 -0.114375
9.27647 0.03752 3.20071 -0.008184 -0.011119 -0.078369
1.82155 4.19875 0.18466 -0.014680 0.019931 -0.279220
9.26470 10.03003 7.83428 0.037366 0.147722 0.024060
4.02892 5.52990 3.65712 0.162990 0.036844 0.093406
7.21342 9.39623 5.29074 -0.008505 0.062385 -0.051025
9.42393 5.59979 1.72123 -0.046925 -0.039222 0.144710
8.56651 8.09834 0.43432 0.016863 -0.060881 -0.026642
3.16467 0.00842 5.76737 0.111642 0.067708 0.131967
1.39454 4.52497 4.38300 0.069000 -0.225247 -0.171402
1.18495 8.37428 7.40508 0.090830 0.018203 -0.035681
7.68648 2.01246 1.71352 -0.067922 0.009470 -0.070039
0.71926 0.90559 5.88432 0.048060 -0.114445 0.003008
2.96625 2.78449 5.34412 -0.220247 0.004623 -0.164365
3.70832 5.18593 5.06490 0.062256 -0.132167 -0.345895
2.67092 4.12145 4.97565 0.171160 0.008961 0.132502
8.97051 9.03556 0.27383 0.031126 0.029678 0.002236
3.15617 9.30124 5.23210 0.028396 -0.134048 -0.084681
2.03659 8.05325 6.93340 -0.014348 0.046878 0.078383
7.69733 2.76496 1.00773 0.040917 -0.043869 0.063956
0.03487 1.65279 5.99140 -0.064462 0.126384 0.008960
6.91245 9.63790 8.54891 -0.034975 0.006615 0.013936
9.36243 0.78000 4.02456 0.081433 0.007915 -0.002429
1.35126 4.75591 9.51913 0.077741 0.013142 0.171126
8.39897 0.42123 7.46018 -0.076024 0.027641 -0.033848
4.45115 6.54009 3.66810 -0.062659 -0.033923 -0.152414
7.62363 9.58933 6.28233 -0.004676 -0.026480 -0.002795
0.14335 5.10624 2.15787 0.032379 0.041064 -0.059360
7.61056 0.43795 9.82997 0.036608 -0.001260 0.014296
0.15805 9.83575 3.12476 0.070892 -0.034228 0.020097
1.27574 4.41401 1.09604 0.062063 -0.097633 0.106586
8.92163 9.15683 8.39708 -0.017855 0.047291 -0.003269
3.10280 5.59204 3.04107 0.104877 -0.042370 -0.086809
6.76321 0.16401 4.92373 0.022773 -0.035799 0.025113
8.94594 4.88963 1.02903 0.010344 -0.086183 -0.013319
3.26657 6.01391 5.47067 -0.128157 0.191315 -0.004675
1.09582 3.81247 3.67138 -0.059009 0.067617 -0.013494
3.94177 2.66283 5.60768 0.188042 0.044144 0.069035
-----------------------------------------------------------------------------------
total drift: -0.011282 -0.004162 -0.006667
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -630.0730425950 eV
energy without entropy= -630.0178460112 energy(sigma->0) = -630.05464373
d Force = 0.1168239E-01[ 0.242E-02, 0.209E-01] d Energy = 0.1192718E-01-0.245E-03
d Force =-0.3867191E+01[-0.381E+01,-0.392E+01] d Ewald =-0.3867311E+01 0.120E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.1171054E-01 (-0.9509906E+00)
number of electron 379.0000024 magnetization
augmentation part 18.6802856 magnetization
free energy = -0.630084756579E+03 energy without entropy= -0.630029541601E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 2) ---------------------------------------
eigenvalue-minimisations : 4353
total energy-change (2. order) :-0.1850713E-01 (-0.2084217E-01)
number of electron 379.0000024 magnetization
augmentation part 18.6822291 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8402
0.8402
free energy = -0.630103263713E+03 energy without entropy= -0.630048048192E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 3) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.1245946E-02 (-0.3513042E-03)
number of electron 379.0000024 magnetization
augmentation part 18.6818258 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4756
1.0115 1.9398
free energy = -0.630102017767E+03 energy without entropy= -0.630046799854E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 4) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.5273705E-03 (-0.3680670E-03)
number of electron 379.0000025 magnetization
augmentation part 18.6808548 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2743
2.0947 0.9487 0.7794
free energy = -0.630101490397E+03 energy without entropy= -0.630046270006E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 5) ---------------------------------------
eigenvalue-minimisations : 4344
total energy-change (2. order) :-0.1765437E-04 (-0.8519481E-04)
number of electron 379.0000025 magnetization
augmentation part 18.6811398 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2578
2.3193 0.8610 0.9255 0.9255
free energy = -0.630101508051E+03 energy without entropy= -0.630046288566E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 6) ---------------------------------------
eigenvalue-minimisations : 4380
total energy-change (2. order) : 0.1059511E-04 (-0.2903133E-04)
number of electron 379.0000025 magnetization
augmentation part 18.6812521 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2466
2.3069 0.9977 0.9977 0.9653 0.9653
free energy = -0.630101497456E+03 energy without entropy= -0.630046278755E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 7) ---------------------------------------
eigenvalue-minimisations : 2859
total energy-change (2. order) : 0.3825888E-05 (-0.2825386E-05)
number of electron 379.0000025 magnetization
augmentation part 18.6812521 magnetization
free energy = -0.630101493630E+03 energy without entropy= -0.630046275078E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
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6 -86.4148 7 -86.1491 8 -86.6592 9 -86.5870 10 -86.5980
11 -87.0561 12 -86.4351 13 -86.5642 14 -85.8621 15 -86.9321
16 -86.4758 17 -86.2078 18 -86.8028 19 -85.9981 20 -86.6741
21 -85.8369 22 -87.0769 23 -86.6025 24 -86.6227 25 -86.3321
26 -73.0607 27 -73.2570 28 -72.9297 29 -72.6806 30 -72.5506
31 -72.5043 32 -72.9969 33 -72.7394 34 -73.0493 35 -72.8658
36 -72.7317 37 -72.5496 38 -72.6328 39 -73.0822 40 -72.4982
41 -72.7715 42 -72.7708 43 -72.1462 44 -72.6657 45 -72.6521
46 -72.5992 47 -72.7498 48 -73.0250 49 -73.1768 50 -72.1654
51 -72.6926 52 -73.0123 53 -72.6301 54 -72.5250 55 -72.7063
56 -73.0522 57 -49.9855 58 -50.2274 59 -50.0428 60 -49.9828
61 -50.8354 62 -49.8661 63 -50.2047 64 -64.8460 65 -65.0399
66 -64.6181 67 -64.6817 68 -65.4223 69 -64.5631 70 -65.0535
71 -64.6797 72 -29.1290 73 -35.7129 74 -36.0696 75 -35.7108
76 -36.1864 77 -35.5337 78 -34.4840 79 -34.5246 80 -34.1203
81 -34.4673 82 -34.0888 83 -34.4235 84 -34.4010 85 -34.4134
86 -34.4606 87 -34.3319 88 -34.2964 89 -33.7645 90 -34.1785
91 -34.2274 92 -35.2251 93 -35.3197 94 -35.6152
E-fermi : 4.1737 XC(G=0): -9.0511 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
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3 -17.9184 2.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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band No. band energies occupation
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soft charge-density along one line, spin component 1
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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 -4173.44139 -4000.51099 -3689.74018 423.82821 -245.68771 310.69964
Hartree 2635.31507 2623.07598 2882.69095 47.50992 -194.45059 107.53228
E(xc) -1642.12314 -1641.61719 -1642.43481 0.27594 -0.15222 0.89490
Local -3723.83531 -3828.98702 -4426.50910 -440.49059 444.07754 -385.16400
n-local -106.83058 -102.82375 -99.32097 15.90462 0.54040 -1.61974
augment 91.11221 88.66838 86.94191 -3.32352 -0.89810 -1.02897
Kinetic 6448.78287 6389.92641 6412.24789 -54.26220 -7.33670 -39.08483
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 6.3573915 5.1094796 1.2533508 -10.5576279 -3.9073755 -7.7707107
in kB 9.7119943 7.8055971 1.9147060 -16.1285681 -5.9691791 -11.8710792
external PRESSURE = 6.4774324 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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-----------------------------------------------------------------------------------------------
0.259E+02 -.105E+03 -.658E+00 -.512E-12 0.149E-12 -.437E-12 -.260E+02 0.105E+03 0.655E+00 -.564E-02 -.978E-02 0.187E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.20130 6.44992 8.49825 0.181533 -0.039238 0.005302
7.93754 5.47873 8.25606 -0.138994 0.025825 -0.083794
3.64354 4.49078 -0.04466 0.043314 0.027464 0.109580
2.08618 8.21949 2.65376 -0.000561 0.000513 -0.040872
6.86147 8.39255 0.32050 -0.034500 -0.120434 0.010028
6.23162 5.45899 6.69786 -0.074685 0.044804 0.105735
2.18695 1.25396 5.10811 -0.013298 -0.008776 0.155402
5.32606 4.59077 2.68560 0.010802 0.027965 -0.032584
5.42994 1.08554 9.45188 -0.085057 -0.071757 -0.107961
0.14821 4.88972 5.46212 -0.018889 -0.022249 -0.022507
4.39723 0.06730 6.92827 0.042418 -0.046059 0.086912
2.24130 2.46866 9.83176 0.033831 -0.025957 0.111695
10.01253 1.12740 8.94765 0.054993 0.021690 0.017303
8.58471 8.83887 4.22494 0.112976 0.046189 0.067105
6.00455 1.74203 2.14175 0.040244 0.013179 0.080849
9.94376 7.06347 0.68377 -0.081507 0.021679 -0.032377
8.79512 3.46037 7.45545 0.097169 0.079441 0.021171
6.19842 2.51316 7.04358 -0.031753 -0.054278 0.045927
1.34898 2.03012 2.34855 -0.005989 -0.068282 0.054925
5.86322 8.21483 5.45876 -0.047318 0.031128 -0.050415
0.25077 9.52302 6.49945 -0.023644 -0.007571 0.050331
4.99561 9.06593 2.67244 -0.095937 -0.106001 -0.059703
0.24579 6.94938 7.77609 -0.023069 0.038248 0.006994
8.30374 5.88362 3.18690 0.095267 -0.024798 -0.041331
9.22087 1.21213 1.81331 -0.062298 0.077162 0.047263
5.93114 7.42228 9.53112 -0.028294 0.004884 0.027125
3.86668 5.79069 9.13962 0.009209 -0.096583 -0.024268
4.80466 4.63850 1.10453 -0.084906 0.002386 0.054962
1.99826 0.99998 3.48654 0.009434 0.043347 -0.002564
2.31321 1.59951 1.06508 -0.081527 0.075349 -0.027064
3.71373 3.02736 9.25775 -0.095700 0.095404 0.028284
5.57211 3.93972 6.55534 -0.031869 0.064952 -0.046029
6.08146 8.28158 1.75870 0.044574 -0.004098 0.020584
6.24666 6.63137 5.53709 0.024810 -0.155812 -0.021231
4.19471 0.43267 8.52381 0.094824 -0.043033 -0.035492
5.09844 1.61464 0.79070 -0.018944 0.016780 0.006979
8.18205 7.48288 3.43965 0.063124 -0.041860 -0.057600
6.15295 2.34278 8.65932 -0.015059 0.000954 -0.002659
5.39833 1.26939 6.37118 -0.103873 -0.027859 -0.007352
0.46309 6.60768 9.38248 -0.038874 -0.043302 0.002866
1.44761 1.51307 8.77486 -0.051466 -0.003959 0.048127
5.48423 2.99510 3.04708 -0.063992 -0.026729 0.035747
8.76696 6.88193 7.62911 -0.035447 0.039186 -0.001455
1.01268 7.94007 1.40583 0.077938 -0.043312 -0.015780
7.75521 2.45244 6.60858 0.041602 0.027894 -0.049670
9.27200 2.57804 8.76249 -0.082235 0.067206 0.082683
6.81900 5.26204 2.85078 0.023986 -0.053584 0.010938
4.87393 8.38459 4.15979 -0.042277 -0.022006 -0.056238
5.03284 8.68304 6.83134 -0.086800 0.110788 0.004921
9.83030 8.56171 5.27156 0.007049 0.023896 -0.011572
3.50648 8.89044 1.99929 -0.049191 0.038069 -0.044320
5.64220 0.38607 2.96584 -0.054351 -0.007684 0.015487
0.77571 5.87225 6.63586 0.036944 -0.020698 -0.041296
9.99276 3.52853 6.33666 0.016902 0.060829 -0.041362
8.96407 5.26522 4.57998 0.057370 -0.018851 0.111266
9.68193 0.61855 0.32698 -0.026193 -0.023978 0.034855
6.74172 9.98157 9.58166 0.020060 0.065673 -0.075075
9.27692 0.03480 3.19797 0.004693 -0.025983 -0.057833
1.82919 4.20182 0.18791 -0.074552 0.032769 -0.085153
9.26365 10.03513 7.83441 0.021804 0.100595 0.001565
4.03021 5.53265 3.65418 0.137631 -0.053584 0.067116
7.21303 9.39484 5.28759 0.028913 0.038563 -0.034910
9.42656 5.59697 1.71980 -0.097874 -0.070221 0.134422
8.56678 8.09484 0.43312 -0.040460 -0.011585 -0.023396
3.16419 0.01030 5.76987 0.133327 -0.020796 0.088260
1.39721 4.51808 4.38175 0.041809 -0.103756 0.009113
1.18419 8.37658 7.40711 0.037308 0.045932 -0.017427
7.68320 2.01100 1.71633 -0.028118 -0.004752 -0.056852
0.72051 0.90704 5.88348 -0.015675 -0.055616 0.019580
2.96952 2.78510 5.34360 -0.015960 0.000368 -0.084848
3.70741 5.19297 5.06057 0.014645 -0.007977 -0.208024
2.67795 4.12167 4.97781 0.014601 0.024226 0.026383
8.96939 9.03245 0.27027 0.032516 0.023707 0.003468
3.15660 9.30281 5.23115 0.030210 -0.063741 -0.038668
2.03787 8.05774 6.93918 0.001256 0.032704 0.067996
7.69601 2.76515 1.01316 0.031714 -0.029832 0.048680
0.03409 1.65438 5.99017 -0.023846 0.089352 0.006066
6.90716 9.63394 8.55126 -0.015416 0.006560 -0.020485
9.36596 0.77615 4.02267 0.080190 0.006562 -0.002228
1.36019 4.76390 9.53100 0.007325 0.079851 0.064253
8.39687 0.42336 7.45875 -0.072912 0.037346 -0.035621
4.45210 6.54083 3.66005 -0.046950 0.025866 -0.146927
7.62141 9.58543 6.28111 -0.000788 -0.031599 -0.018828
0.14827 5.10847 2.15626 0.041804 0.033865 -0.042553
7.61011 0.43614 9.82977 0.037342 0.000623 0.003727
0.15778 9.82932 3.12232 0.065164 -0.019461 0.007392
1.28884 4.41771 1.10539 0.101258 -0.119726 0.039376
8.91890 9.16109 8.39524 -0.008451 0.049139 -0.003699
3.10598 5.58683 3.03555 0.089452 -0.025364 -0.091719
6.76442 0.16333 4.92336 0.011889 -0.012228 0.009167
8.95257 4.88034 1.02882 0.030943 -0.040228 0.015576
3.24994 6.02157 5.45768 -0.051337 0.069540 -0.051687
1.09768 3.81059 3.66942 -0.067150 0.005398 -0.055313
3.94797 2.66597 5.61038 0.051822 0.029347 0.035253
-----------------------------------------------------------------------------------
total drift: -0.015159 -0.000497 -0.000566
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -630.1014936301 eV
energy without entropy= -630.0462750777 energy(sigma->0) = -630.08308745
d Force = 0.2820336E-01[ 0.211E-01, 0.353E-01] d Energy = 0.2845104E-01-0.248E-03
d Force =-0.3020784E+01[-0.298E+01,-0.307E+01] d Ewald =-0.3020752E+01-0.323E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.028451 1 .order -0.028203 -0.035311 -0.021096
(g-gl).g = 0.952E-01 g.g = 0.960E-01 gl.gl = 0.822E-01
g(Force) = 0.960E-01 g(Stress)= 0.000E+00 ortho = 0.523E-02
gamma = 1.15713
trial = 0.34601
opt step = 0.76329 (harmonic = 0.85951) maximal distance =0.02890831
next E = -630.114648 (d E = -0.04161)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.9219329E-02 (-0.1383140E+01)
number of electron 378.9999987 magnetization
augmentation part 18.6798331 magnetization
free energy = -0.630092278127E+03 energy without entropy= -0.630037040421E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 2) ---------------------------------------
eigenvalue-minimisations : 4353
total energy-change (2. order) :-0.2692201E-01 (-0.3032187E-01)
number of electron 378.9999987 magnetization
augmentation part 18.6827017 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8395
0.8395
free energy = -0.630119200133E+03 energy without entropy= -0.630063963143E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 3) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.1817442E-02 (-0.5114544E-03)
number of electron 378.9999987 magnetization
augmentation part 18.6819361 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4771
1.0103 1.9438
free energy = -0.630117382691E+03 energy without entropy= -0.630062143129E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 4) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.7704443E-03 (-0.5378504E-03)
number of electron 378.9999987 magnetization
augmentation part 18.6804300 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2733
2.0940 0.9480 0.7777
free energy = -0.630116612247E+03 energy without entropy= -0.630061369729E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 5) ---------------------------------------
eigenvalue-minimisations : 4353
total energy-change (2. order) :-0.2448780E-04 (-0.1243247E-03)
number of electron 378.9999987 magnetization
augmentation part 18.6808373 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2569
2.3189 0.8593 0.9247 0.9247
free energy = -0.630116636735E+03 energy without entropy= -0.630061395408E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 6) ---------------------------------------
eigenvalue-minimisations : 4380
total energy-change (2. order) : 0.1526043E-04 (-0.4222660E-04)
number of electron 378.9999987 magnetization
augmentation part 18.6810266 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2454
2.3086 0.9947 0.9947 0.9645 0.9645
free energy = -0.630116621474E+03 energy without entropy= -0.630061381178E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 7) ---------------------------------------
eigenvalue-minimisations : 3426
total energy-change (2. order) : 0.5437058E-05 (-0.4182515E-05)
number of electron 378.9999987 magnetization
augmentation part 18.6810266 magnetization
free energy = -0.630116616037E+03 energy without entropy= -0.630061375875E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.7884 2 -84.9091 3 -86.7671 4 -86.1018 5 -86.4851
6 -86.4216 7 -86.1451 8 -86.6735 9 -86.5951 10 -86.5875
11 -87.0533 12 -86.4262 13 -86.5426 14 -85.8702 15 -86.9192
16 -86.4762 17 -86.2062 18 -86.8193 19 -85.9983 20 -86.6701
21 -85.8275 22 -87.0832 23 -86.5900 24 -86.6352 25 -86.3368
26 -73.0760 27 -73.2367 28 -72.9260 29 -72.6918 30 -72.5384
31 -72.4892 32 -72.9998 33 -72.7476 34 -73.0448 35 -72.8644
36 -72.7140 37 -72.5656 38 -72.6596 39 -73.0923 40 -72.4946
41 -72.7572 42 -72.7831 43 -72.1529 44 -72.6912 45 -72.6552
46 -72.5890 47 -72.7619 48 -73.0316 49 -73.1731 50 -72.1558
51 -72.7043 52 -73.0028 53 -72.6041 54 -72.5196 55 -72.7078
56 -73.0560 57 -49.9802 58 -50.2371 59 -50.0346 60 -49.9693
61 -50.8436 62 -49.8662 63 -50.2151 64 -64.8532 65 -65.0311
66 -64.5971 67 -64.6634 68 -65.4323 69 -64.5558 70 -65.0582
71 -64.6975 72 -29.1263 73 -35.7195 74 -36.0374 75 -35.6995
76 -36.2073 77 -35.5077 78 -34.4883 79 -34.5331 80 -34.1592
81 -34.4532 82 -34.1208 83 -34.4161 84 -34.4088 85 -34.4098
86 -34.4698 87 -34.3141 88 -34.2865 89 -33.7747 90 -34.1850
91 -34.2195 92 -35.1763 93 -35.3292 94 -35.5780
E-fermi : 4.1809 XC(G=0): -9.0505 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.3510 2.00000
2 -18.0937 2.00000
3 -17.9123 2.00000
4 -17.7666 2.00000
5 -17.7374 2.00000
6 -17.6423 2.00000
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57 -6.1400 2.00000
58 -5.8604 2.00000
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60 -5.5769 2.00000
61 -5.4630 2.00000
62 -5.3614 2.00000
63 -5.2628 2.00000
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65 -4.8796 2.00000
66 -4.8532 2.00000
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69 -4.5991 2.00000
70 -4.5634 2.00000
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100 -2.6504 2.00000
101 -2.6081 2.00000
102 -2.5470 2.00000
103 -2.4795 2.00000
104 -2.3762 2.00000
105 -2.3400 2.00000
106 -2.2682 2.00000
107 -2.2520 2.00000
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111 -1.9844 2.00000
112 -1.9547 2.00000
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124 -1.3141 2.00000
125 -1.2881 2.00000
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145 -0.5023 2.00000
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148 -0.4075 2.00000
149 -0.3965 2.00000
150 -0.3766 2.00000
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153 -0.1983 2.00000
154 -0.1220 2.00000
155 -0.0955 2.00000
156 -0.0912 2.00000
157 -0.0513 2.00000
158 -0.0184 2.00000
159 0.0698 2.00000
160 0.1364 2.00000
161 0.1757 2.00000
162 0.2057 2.00000
163 0.2791 2.00000
164 0.3223 2.00000
165 0.3412 2.00000
166 0.4056 2.00000
167 0.4276 2.00000
168 0.4853 2.00000
169 0.5133 2.00000
170 0.5722 2.00000
171 0.6532 2.00000
172 0.7096 2.00000
173 0.7366 2.00000
174 0.7749 2.00000
175 0.8814 2.00000
176 0.9217 2.00000
177 1.0123 2.00000
178 1.1394 2.00000
179 1.2099 2.00000
180 1.2559 2.00000
181 1.4039 2.00000
182 1.5918 2.00000
183 1.7094 2.00000
184 1.8128 2.00000
185 2.0049 2.00000
186 2.3255 2.00000
187 2.6681 2.00000
188 2.7410 2.00000
189 3.4647 2.00001
190 4.1864 0.95281
191 5.5668 -0.00000
192 5.9708 -0.00000
193 6.2138 -0.00000
194 6.6180 -0.00000
195 6.9092 -0.00000
196 7.0413 -0.00000
197 7.0976 -0.00000
198 7.2927 -0.00000
199 7.4197 -0.00000
200 7.6004 -0.00000
201 7.9119 -0.00000
202 8.0508 -0.00000
203 8.1032 -0.00000
204 8.2257 -0.00000
205 8.2891 -0.00000
206 8.3261 -0.00000
207 8.3364 -0.00000
208 8.4841 -0.00000
209 8.5540 -0.00000
210 8.6073 -0.00000
211 8.6984 -0.00000
212 8.7794 -0.00000
213 8.8341 -0.00000
214 8.8854 -0.00000
215 8.8961 -0.00000
216 9.0080 -0.00000
217 9.0712 -0.00000
218 9.1391 -0.00000
219 9.2242 -0.00000
220 9.2282 -0.00000
221 9.2884 -0.00000
222 9.3984 -0.00000
223 9.4229 -0.00000
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225 9.5692 0.00000
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228 9.8008 0.00000
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230 9.9086 0.00000
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232 10.0822 0.00000
233 10.1146 0.00000
234 10.1292 0.00000
235 10.2137 0.00000
236 10.2536 0.00000
237 10.3217 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.3447 2.00000
2 -18.0947 2.00000
3 -17.9089 2.00000
4 -17.8277 2.00000
5 -17.7293 2.00000
6 -17.5836 2.00000
7 -17.5440 2.00000
8 -17.4030 2.00000
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10 -17.2066 2.00000
11 -17.1764 2.00000
12 -17.1191 2.00000
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25 -16.4067 2.00000
26 -16.3713 2.00000
27 -16.3032 2.00000
28 -16.2737 2.00000
29 -16.2159 2.00000
30 -16.1699 2.00000
31 -15.8428 2.00000
32 -14.1955 2.00000
33 -13.5992 2.00000
34 -13.3215 2.00000
35 -13.0653 2.00000
36 -13.0131 2.00000
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38 -12.5820 2.00000
39 -12.5276 2.00000
40 -10.0813 2.00000
41 -9.9832 2.00000
42 -9.6347 2.00000
43 -9.5104 2.00000
44 -9.3106 2.00000
45 -9.2208 2.00000
46 -8.4549 2.00000
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50 -6.9971 2.00000
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55 -6.3274 2.00000
56 -6.2265 2.00000
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60 -5.5822 2.00000
61 -5.4565 2.00000
62 -5.3417 2.00000
63 -5.2245 2.00000
64 -5.0912 2.00000
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71 -4.4717 2.00000
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75 -4.1963 2.00000
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79 -3.8813 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 0.008 0.018 -0.005 0.016 0.034 -0.010
26.239 36.617 0.012 0.025 -0.007 0.022 0.048 -0.014
0.008 0.012 4.231 -0.001 0.000 7.887 -0.002 0.000
0.018 0.025 -0.001 4.224 0.001 -0.002 7.874 0.001
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0.016 0.022 7.887 -0.002 0.000 14.714 -0.003 0.000
0.034 0.048 -0.002 7.874 0.001 -0.003 14.690 0.002
-0.010 -0.014 0.000 0.001 7.885 0.000 0.002 14.709
total augmentation occupancy for first ion, spin component: 1
9.580 -4.900 0.454 3.068 -0.548 -0.192 -1.119 0.232
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3.068 -2.237 1.284 4.590 -0.370 -0.452 -1.288 0.095
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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 -4178.92845 -3997.44113 -3683.80062 427.83849 -247.71571 307.79961
Hartree 2631.67423 2624.87244 2887.92691 49.00455 -195.66367 104.67924
E(xc) -1642.14741 -1641.65911 -1642.47431 0.28391 -0.15743 0.87813
Local -3714.80751 -3833.78388 -4437.92206 -445.63801 447.04333 -379.29083
n-local -106.83122 -102.55822 -99.29862 15.85084 0.60744 -1.45962
augment 91.09833 88.66294 86.95598 -3.31994 -0.89021 -1.03013
Kinetic 6448.62449 6389.91341 6412.90700 -54.49201 -7.18986 -38.93850
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 6.0601310 5.3841090 1.6719399 -10.4721720 -3.9661039 -7.3620965
in kB 9.2578784 8.2251401 2.5541718 -15.9980197 -6.0588966 -11.2468516
external PRESSURE = 6.6790635 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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-----------------------------------------------------------------------------------------------
0.235E+02 -.104E+03 -.139E+01 -.426E-13 0.141E-13 0.361E-12 -.235E+02 0.104E+03 0.136E+01 -.637E-02 -.130E-01 0.208E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.21074 6.45023 8.49670 0.060637 -0.150890 -0.015608
7.93411 5.48042 8.24939 -0.125050 0.105071 -0.073769
3.64888 4.48824 -0.04573 0.107843 -0.009753 0.139325
2.08244 8.22045 2.64739 0.036311 -0.001217 0.029167
6.86049 8.39109 0.32316 0.005743 -0.051558 0.004395
6.23313 5.45920 6.69000 -0.119173 0.082989 0.079398
2.18862 1.25632 5.10903 -0.002337 -0.011554 0.222366
5.32612 4.58949 2.68767 0.050476 -0.000190 -0.058847
5.42824 1.08571 9.45107 -0.117626 -0.069212 0.001934
0.14704 4.88606 5.46243 0.184532 -0.028979 -0.012037
4.39952 0.06538 6.92928 -0.004764 -0.067612 0.082183
2.23738 2.47402 9.83620 0.105863 -0.123588 0.050690
10.00827 1.13110 8.95034 0.108839 0.005795 -0.041119
8.58717 8.83688 4.22267 0.107276 0.034264 0.132632
6.00238 1.74056 2.14476 0.011697 -0.076899 0.023867
9.94316 7.06200 0.68285 -0.098060 -0.035923 -0.077561
8.79146 3.46467 7.45869 0.187069 0.016558 0.073650
6.19926 2.51153 7.04690 0.027731 0.022255 -0.120402
1.34389 2.03015 2.35373 0.015600 -0.060720 -0.047091
5.86267 8.21405 5.45499 -0.050866 0.032918 -0.009920
0.25038 9.52696 6.50041 -0.003078 -0.044329 0.066797
4.99069 9.06735 2.67415 -0.071491 -0.097672 -0.090164
0.24022 6.95312 7.77435 0.074821 0.025275 -0.030250
8.30543 5.88032 3.18660 0.170818 -0.100298 0.009529
9.21716 1.21104 1.81322 -0.030560 0.073169 0.042906
5.92891 7.42095 9.53776 -0.050269 0.000715 0.040421
3.87376 5.77349 9.12623 0.133043 0.064412 -0.102274
4.80647 4.64404 1.10578 -0.053411 -0.017160 0.081783
1.99646 1.00408 3.49053 0.022403 0.009307 -0.058935
2.30938 1.60172 1.06700 -0.127769 0.089789 0.041517
3.71652 3.02325 9.26302 -0.140005 0.031168 0.020695
5.56986 3.93963 6.55663 -0.002749 0.010354 -0.038419
6.08297 8.28699 1.76234 0.012504 -0.009589 0.069741
6.25089 6.63163 5.52659 0.020306 -0.195385 0.019092
4.19355 0.42955 8.52477 0.112952 -0.031040 -0.047640
5.09709 1.61229 0.79346 -0.000178 -0.001397 -0.073098
8.19158 7.47850 3.43756 0.060188 0.003804 -0.040695
6.15510 2.34159 8.65877 -0.034250 -0.009356 0.104627
5.40121 1.26648 6.37400 -0.071526 0.002772 -0.012373
0.45649 6.60435 9.37929 -0.027536 -0.046321 0.013505
1.44341 1.51849 8.77795 -0.049403 0.020643 0.064303
5.48009 2.99053 3.04685 -0.086083 0.160705 0.084464
8.76297 6.88902 7.62504 -0.104416 -0.017507 0.022451
1.01342 7.93705 1.40058 0.062219 -0.031480 -0.049619
7.75899 2.45582 6.60966 -0.131900 0.007506 -0.055364
9.26550 2.57709 8.76547 -0.127209 0.192809 0.069146
6.81904 5.26304 2.85669 -0.017688 -0.103733 -0.017563
4.86799 8.38843 4.16223 -0.070916 -0.047061 -0.098430
5.03464 8.68074 6.83034 -0.083488 0.124088 0.001569
9.83115 8.56177 5.27408 -0.026483 0.050831 -0.046823
3.50310 8.89212 1.99654 -0.018139 0.032191 -0.043220
5.63318 0.38772 2.97175 -0.030111 0.002864 0.001226
0.77287 5.87807 6.63254 0.010918 -0.070968 -0.083315
9.99252 3.52979 6.34507 0.064015 0.082064 -0.064126
8.96483 5.25503 4.58211 -0.054569 0.054127 -0.027958
9.67698 0.61937 0.32568 -0.036348 -0.043540 0.114797
6.73982 9.98116 9.58251 0.015146 0.031576 -0.030266
9.27745 0.03153 3.19467 0.020787 -0.042579 -0.032870
1.83840 4.20552 0.19184 -0.144485 0.047029 0.148359
9.26239 10.04128 7.83456 0.004456 0.041997 -0.026563
4.03176 5.53598 3.65063 0.106839 -0.165244 0.034978
7.21256 9.39316 5.28378 0.072844 0.010295 -0.016124
9.42974 5.59357 1.71807 -0.153853 -0.111264 0.123740
8.56711 8.09062 0.43168 -0.110335 0.047527 -0.019188
3.16360 0.01256 5.77290 0.161504 -0.125442 0.038413
1.40043 4.50978 4.38024 0.012837 0.041854 0.226255
1.18328 8.37935 7.40956 -0.026352 0.078608 0.003574
7.67925 2.00923 1.71972 0.018705 -0.022419 -0.039597
0.72202 0.90878 5.88246 -0.091725 0.013301 0.040054
2.97346 2.78585 5.34298 0.224394 -0.004438 0.010905
3.70631 5.20146 5.05535 -0.053451 0.143462 -0.045122
2.68643 4.12194 4.98040 -0.176473 0.048184 -0.101037
8.96805 9.02871 0.26598 0.034253 0.016553 0.005301
3.15711 9.30471 5.23001 0.031912 0.019215 0.016989
2.03941 8.06316 6.94616 0.018869 0.015560 0.056656
7.69441 2.76537 1.01972 0.020678 -0.013373 0.031245
0.03315 1.65630 5.98868 0.024422 0.045636 0.003152
6.90077 9.62916 8.55410 0.007761 0.006596 -0.060566
9.37020 0.77150 4.02038 0.078342 0.005040 -0.001525
1.37096 4.77355 9.54530 -0.078296 0.162555 -0.064525
8.39434 0.42593 7.45703 -0.068902 0.048834 -0.037038
4.45324 6.54171 3.65034 -0.028232 0.097683 -0.140927
7.61873 9.58072 6.27964 0.003751 -0.037508 -0.038132
0.15421 5.11117 2.15432 0.052215 0.025825 -0.022446
7.60956 0.43395 9.82954 0.037779 0.002712 -0.008744
0.15746 9.82157 3.11937 0.058462 -0.001873 -0.007457
1.30464 4.42217 1.11667 0.147254 -0.146459 -0.042041
8.91561 9.16623 8.39302 0.002811 0.051438 -0.003754
3.10981 5.58055 3.02890 0.072399 -0.005150 -0.096231
6.76589 0.16252 4.92292 -0.001189 0.016086 -0.009479
8.96057 4.86913 1.02857 0.055635 0.016162 0.051179
3.22989 6.03081 5.44201 0.048754 -0.082589 -0.106895
1.09992 3.80831 3.66706 -0.077870 -0.069505 -0.107171
3.95544 2.66976 5.61362 -0.108001 0.010603 -0.004659
-----------------------------------------------------------------------------------
total drift: -0.004666 0.002391 -0.030076
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -630.1166160373 eV
energy without entropy= -630.0613758747 energy(sigma->0) = -630.09820265
d Force = 0.1490052E-01[ 0.436E-02, 0.254E-01] d Energy = 0.1512241E-01-0.222E-03
d Force =-0.3522427E+01[-0.346E+01,-0.359E+01] d Ewald =-0.3522352E+01-0.750E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.9350284E-02 (-0.1096318E+01)
number of electron 378.9999952 magnetization
augmentation part 18.6822316 magnetization
free energy = -0.630125971759E+03 energy without entropy= -0.630070717504E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 2) ---------------------------------------
eigenvalue-minimisations : 4335
total energy-change (2. order) :-0.2103943E-01 (-0.2382537E-01)
number of electron 378.9999952 magnetization
augmentation part 18.6842832 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8458
0.8458
free energy = -0.630147011192E+03 energy without entropy= -0.630091762237E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 3) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.1445089E-02 (-0.4022521E-03)
number of electron 378.9999952 magnetization
augmentation part 18.6839502 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4893
1.0041 1.9745
free energy = -0.630145566103E+03 energy without entropy= -0.630090317139E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 4) ---------------------------------------
eigenvalue-minimisations : 4434
total energy-change (2. order) : 0.6400247E-03 (-0.4319673E-03)
number of electron 378.9999952 magnetization
augmentation part 18.6829570 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2804
2.1354 0.9362 0.7696
free energy = -0.630144926078E+03 energy without entropy= -0.630089676433E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 5) ---------------------------------------
eigenvalue-minimisations : 4335
total energy-change (2. order) :-0.2684604E-04 (-0.1052468E-03)
number of electron 378.9999952 magnetization
augmentation part 18.6833188 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2292
2.2936 0.8587 0.8822 0.8822
free energy = -0.630144952924E+03 energy without entropy= -0.630089704306E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 6) ---------------------------------------
eigenvalue-minimisations : 4398
total energy-change (2. order) : 0.1892857E-04 (-0.3253644E-04)
number of electron 378.9999952 magnetization
augmentation part 18.6834150 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2411
2.2830 1.0272 1.0272 0.9339 0.9339
free energy = -0.630144933996E+03 energy without entropy= -0.630089686459E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 7) ---------------------------------------
eigenvalue-minimisations : 2877
total energy-change (2. order) : 0.4580856E-05 (-0.3125043E-05)
number of electron 378.9999952 magnetization
augmentation part 18.6834150 magnetization
free energy = -0.630144929415E+03 energy without entropy= -0.630089681789E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
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6 -86.4033 7 -86.1588 8 -86.6563 9 -86.5859 10 -86.5809
11 -87.0399 12 -86.4319 13 -86.5533 14 -85.8664 15 -86.9189
16 -86.4890 17 -86.2102 18 -86.8117 19 -85.9963 20 -86.6903
21 -85.8411 22 -87.0855 23 -86.6124 24 -86.6254 25 -86.3317
26 -73.0748 27 -73.2219 28 -72.9441 29 -72.6878 30 -72.5548
31 -72.4947 32 -72.9834 33 -72.7510 34 -73.0310 35 -72.8843
36 -72.6998 37 -72.5448 38 -72.6406 39 -73.0805 40 -72.5082
41 -72.7812 42 -72.7730 43 -72.1578 44 -72.6995 45 -72.6436
46 -72.5924 47 -72.7426 48 -73.0392 49 -73.1790 50 -72.1691
51 -72.7214 52 -72.9915 53 -72.6021 54 -72.5298 55 -72.6990
56 -73.0510 57 -49.9634 58 -50.2372 59 -50.0233 60 -49.9754
61 -50.8380 62 -49.8716 63 -50.2202 64 -64.8600 65 -65.0269
66 -64.6062 67 -64.6835 68 -65.4407 69 -64.5716 70 -65.0544
71 -64.6972 72 -29.1300 73 -35.7194 74 -36.0363 75 -35.7127
76 -36.2305 77 -35.5175 78 -34.4745 79 -34.5261 80 -34.1503
81 -34.4411 82 -34.1025 83 -34.4239 84 -34.4084 85 -34.3896
86 -34.4674 87 -34.3443 88 -34.2887 89 -33.7547 90 -34.1873
91 -34.2312 92 -35.1766 93 -35.2958 94 -35.6026
E-fermi : 4.1871 XC(G=0): -9.0500 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -18.0894 2.00000
3 -17.9146 2.00000
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150 -0.3760 2.00000
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160 0.1375 2.00000
161 0.1774 2.00000
162 0.2044 2.00000
163 0.2746 2.00000
164 0.3267 2.00000
165 0.3453 2.00000
166 0.4044 2.00000
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168 0.4840 2.00000
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170 0.5708 2.00000
171 0.6513 2.00000
172 0.7061 2.00000
173 0.7403 2.00000
174 0.7803 2.00000
175 0.8872 2.00000
176 0.9218 2.00000
177 1.0096 2.00000
178 1.1389 2.00000
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180 1.2546 2.00000
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183 1.7072 2.00000
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185 1.9920 2.00000
186 2.3234 2.00000
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188 2.7483 2.00000
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196 7.0428 -0.00000
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206 8.3267 -0.00000
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214 8.8885 -0.00000
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219 9.2299 -0.00000
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222 9.3933 -0.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -18.0902 2.00000
3 -17.9125 2.00000
4 -17.8305 2.00000
5 -17.7183 2.00000
6 -17.5849 2.00000
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31 -15.8448 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.804 26.237 0.008 0.018 -0.005 0.016 0.034 -0.010
26.237 36.614 0.012 0.025 -0.007 0.022 0.048 -0.013
0.008 0.012 4.231 -0.001 0.000 7.887 -0.002 0.000
0.018 0.025 -0.001 4.224 0.001 -0.002 7.874 0.001
-0.005 -0.007 0.000 0.001 4.229 0.000 0.001 7.884
0.016 0.022 7.887 -0.002 0.000 14.713 -0.003 0.000
0.034 0.048 -0.002 7.874 0.001 -0.003 14.689 0.002
-0.010 -0.013 0.000 0.001 7.884 0.000 0.002 14.708
total augmentation occupancy for first ion, spin component: 1
9.584 -4.901 0.426 3.045 -0.573 -0.182 -1.111 0.242
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0.426 -0.372 3.637 1.289 1.985 -1.125 -0.449 -0.739
3.045 -2.224 1.289 4.600 -0.368 -0.456 -1.291 0.094
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-1.111 0.711 -0.449 -1.291 0.093 0.155 0.399 -0.022
0.242 -0.169 -0.739 0.094 -1.523 0.274 -0.022 0.509
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4180.57475 -4002.84793 -3675.30528 430.92351 -247.13963 302.76897
Hartree 2627.54966 2625.59713 2892.51964 51.57249 -194.79155 101.96134
E(xc) -1642.19826 -1641.68439 -1642.51827 0.29439 -0.14761 0.87374
Local -3708.48842 -3830.10472 -4450.64715 -451.35972 445.41731 -371.77019
n-local -106.56993 -103.07049 -99.24688 15.74062 0.50382 -1.52212
augment 91.09282 88.74579 86.97184 -3.31246 -0.87730 -1.02062
Kinetic 6448.23630 6390.66906 6413.11614 -54.60610 -7.12972 -38.74603
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 6.4250782 4.6821101 2.2676999 -10.7472550 -4.1646762 -7.4549231
in kB 9.8153972 7.1527177 3.4642964 -16.4182555 -6.3622495 -11.3886599
external PRESSURE = 6.8108038 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
-----------------------------------------------------------------------------------------------
0.145E+02 0.932E+01 0.583E+02 -.132E+02 -.119E+02 -.630E+02 -.128E+01 0.247E+01 0.478E+01 -.139E-02 0.598E-03 0.200E-02
0.302E+02 0.517E+02 -.934E+02 -.348E+02 -.556E+02 0.959E+02 0.448E+01 0.402E+01 -.263E+01 0.964E-03 0.282E-03 0.855E-03
0.528E+02 -.700E+02 -.319E+02 -.581E+02 0.694E+02 0.322E+02 0.537E+01 0.607E+00 -.231E+00 -.301E-02 -.602E-03 0.145E-02
0.274E+02 0.602E+02 -.733E+02 -.290E+02 -.628E+02 0.826E+02 0.168E+01 0.255E+01 -.925E+01 -.160E-02 0.142E-02 -.146E-02
-.260E+02 0.160E+02 0.164E+02 0.260E+02 -.104E+02 -.185E+02 0.126E-01 -.560E+01 0.209E+01 0.652E-03 0.439E-03 0.523E-03
-.104E+02 -.974E+01 -.553E+02 0.169E+02 0.111E+02 0.625E+02 -.670E+01 -.134E+01 -.713E+01 0.817E-03 -.229E-04 0.149E-02
0.928E+01 -.231E+02 -.262E+01 -.106E+02 0.213E+02 0.511E+01 0.136E+01 0.185E+01 -.236E+01 -.231E-02 -.201E-02 0.306E-03
0.268E+02 -.369E+02 -.121E+02 -.308E+02 0.373E+02 0.156E+02 0.414E+01 -.416E+00 -.355E+01 -.186E-02 0.916E-03 -.143E-02
-.136E+01 0.567E+02 -.235E+02 0.850E+01 -.601E+02 0.244E+02 -.714E+01 0.344E+01 -.782E+00 -.228E-02 -.193E-02 0.112E-03
-.187E+02 -.241E+02 0.481E+02 0.227E+02 0.199E+02 -.498E+02 -.384E+01 0.417E+01 0.169E+01 0.190E-02 0.666E-03 0.363E-03
0.647E+02 0.388E+02 -.144E+02 -.660E+02 -.384E+02 0.114E+02 0.130E+01 -.413E+00 0.304E+01 -.345E-02 -.489E-03 0.128E-02
0.576E+02 -.469E+02 0.219E+01 -.595E+02 0.510E+02 0.153E+01 0.198E+01 -.409E+01 -.371E+01 -.146E-02 -.344E-02 0.986E-03
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-.702E+01 -.540E+02 0.338E+02 0.569E+01 0.575E+02 -.315E+02 0.134E+01 -.352E+01 -.233E+01 0.363E-02 0.110E-02 -.610E-03
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0.182E+02 -.107E+03 -.536E+02 -.180E+02 0.110E+03 0.530E+02 -.158E+00 -.283E+01 0.560E+00 0.245E-02 -.149E-02 0.184E-03
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0.966E-01 0.950E+02 0.263E+02 0.743E+01 -.113E+03 -.172E+02 -.751E+01 0.175E+02 -.906E+01 -.765E-04 0.419E-02 0.157E-02
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0.126E+03 0.642E+02 -.682E+01 -.146E+03 -.729E+02 0.106E+02 0.200E+02 0.861E+01 -.387E+01 -.959E-02 0.570E-02 -.369E-02
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0.966E+01 0.629E+02 0.342E+02 -.234E+02 -.675E+02 -.257E+02 0.137E+02 0.472E+01 -.849E+01 0.267E-02 -.345E-02 -.111E-02
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0.202E+01 0.253E+02 -.257E+01 0.541E+00 -.261E+02 0.115E+01 -.262E+01 0.778E+00 0.137E+01 0.301E-02 0.211E-02 0.348E-04
0.400E+02 -.279E+02 0.772E+02 -.385E+02 0.278E+02 -.808E+02 -.143E+01 0.294E-02 0.354E+01 -.195E-02 0.178E-03 -.198E-02
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-.135E+02 0.530E+02 -.703E+01 0.101E+02 -.621E+02 0.916E+01 0.333E+01 0.916E+01 -.214E+01 0.932E-03 -.354E-03 -.441E-03
0.569E+02 0.505E+02 0.101E+01 -.598E+02 -.456E+02 0.316E+01 0.296E+01 -.488E+01 -.419E+01 -.634E-03 -.181E-02 0.487E-02
0.208E+02 -.562E+02 0.116E+03 -.165E+02 0.705E+02 -.122E+03 -.439E+01 -.143E+02 0.618E+01 0.598E-03 -.173E-02 0.134E-02
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-.839E+02 -.742E+02 -.482E+02 0.846E+02 0.695E+02 0.571E+02 -.684E+00 0.471E+01 -.880E+01 0.265E-02 -.373E-02 0.611E-03
0.173E+02 -.176E+02 0.198E+02 -.132E+02 0.142E+02 -.188E+02 -.419E+01 0.342E+01 -.941E+00 -.499E-03 -.749E-03 0.147E-02
0.116E+02 -.386E+01 -.233E+02 -.187E+02 0.490E+01 0.248E+02 0.710E+01 -.973E+00 -.150E+01 0.333E-02 -.294E-02 0.879E-03
0.476E+01 -.460E+02 -.833E+02 0.137E+02 0.361E+02 0.984E+02 -.185E+02 0.993E+01 -.150E+02 -.440E-02 0.597E-02 -.424E-02
0.932E+01 -.185E+02 -.744E+01 -.883E+01 0.190E+02 0.725E+01 -.583E+00 -.458E+00 0.103E+00 -.241E-02 -.558E-03 -.913E-03
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0.193E+02 0.620E+02 0.313E+02 -.193E+02 -.679E+02 -.351E+02 0.304E-01 0.593E+01 0.381E+01 -.686E-03 0.703E-04 0.215E-03
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0.382E+02 -.348E+02 0.921E+01 -.428E+02 0.401E+02 -.850E+01 0.465E+01 -.528E+01 -.702E+00 0.457E-03 -.613E-03 0.131E-03
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0.365E+01 -.422E+02 -.224E+02 -.308E+01 0.456E+02 0.262E+02 -.506E+00 -.337E+01 -.385E+01 0.672E-03 -.225E-03 0.100E-03
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0.303E+02 -.100E+02 0.165E+02 -.346E+02 0.129E+02 -.184E+02 0.433E+01 -.277E+01 0.191E+01 0.979E-03 -.211E-03 0.104E-03
0.355E+01 -.283E+02 0.126E+02 -.144E+01 0.336E+02 -.126E+02 -.216E+01 -.529E+01 -.724E-01 -.719E-03 0.188E-03 -.543E-03
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0.118E+02 0.331E+02 -.187E+02 -.136E+02 -.375E+02 0.214E+02 0.181E+01 0.443E+01 -.274E+01 0.844E-03 0.192E-03 0.262E-03
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0.237E+02 0.298E+02 0.550E+02 -.254E+02 -.337E+02 -.593E+02 0.172E+01 0.385E+01 0.428E+01 0.681E-04 -.512E-03 -.449E-03
-.441E+02 -.699E+00 -.929E+01 0.510E+02 0.204E-01 0.112E+02 -.690E+01 0.663E+00 -.189E+01 -.102E-02 -.527E-03 -.154E-04
-----------------------------------------------------------------------------------------------
0.236E+02 -.104E+03 -.807E+00 0.234E-12 -.114E-13 0.494E-12 -.236E+02 0.104E+03 0.756E+00 -.169E-01 -.109E-01 0.128E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.21956 6.44735 8.49513 0.057252 -0.154111 0.010193
7.92876 5.48395 8.24252 -0.087698 0.102806 -0.041640
3.65540 4.48601 -0.04370 0.023151 0.030646 0.060604
2.08020 8.22120 2.64288 0.032728 -0.013352 0.062060
6.85982 8.38884 0.32539 -0.016048 0.046738 -0.005604
6.23187 5.46109 6.68534 -0.148904 0.025394 0.035589
2.18992 1.25797 5.11438 0.066470 -0.022664 0.132393
5.32722 4.58846 2.68811 0.081719 0.009290 -0.001967
5.42443 1.08441 9.45046 -0.003642 -0.023424 0.068148
0.14993 4.88252 5.46242 0.117359 0.028559 -0.027284
4.40126 0.06244 6.93180 -0.003737 -0.001431 0.011142
2.23642 2.47576 9.84081 0.080784 -0.038900 0.007786
10.00711 1.13418 8.95164 -0.011349 0.043556 0.013389
8.59136 8.83599 4.22360 0.012103 -0.034200 0.031989
6.00088 1.73778 2.14767 -0.068328 -0.013345 0.001936
9.94066 7.06008 0.68050 -0.097490 -0.073413 -0.021563
8.79240 3.46846 7.46281 0.103183 -0.011213 0.011665
6.20051 2.51069 7.04707 -0.020055 0.055685 -0.085315
1.34013 2.02892 2.35691 -0.036331 -0.010600 -0.031625
5.86117 8.21411 5.45176 -0.027705 -0.064222 0.001998
0.25001 9.52921 6.50257 -0.019485 -0.021423 0.015818
4.98527 9.06645 2.67365 -0.016692 -0.019908 -0.079597
0.23730 6.95665 7.77233 0.034555 -0.040942 -0.054302
8.31032 5.87560 3.18655 0.052007 -0.083848 0.056518
9.21356 1.21167 1.81404 0.019200 0.034616 0.054709
5.92608 7.41990 9.54392 -0.088363 -0.028602 0.017080
3.88220 5.76103 9.11338 0.129874 0.046596 -0.050193
4.80682 4.64812 1.10847 0.000699 -0.021806 0.069028
1.99549 1.00757 3.49252 0.050159 -0.014775 0.040465
2.30366 1.60535 1.06939 -0.092742 0.026379 0.068058
3.71585 3.02060 9.26768 -0.105796 -0.021328 -0.003493
5.56800 3.93977 6.55687 0.016755 -0.004864 -0.028681
6.08443 8.29113 1.76670 0.011395 -0.028781 0.058930
6.25470 6.62779 5.51857 -0.023791 -0.015842 -0.005697
4.19496 0.42641 8.52454 0.039158 -0.031296 -0.012120
5.09600 1.61037 0.79415 0.009118 -0.002344 -0.042569
8.20046 7.47507 3.43503 0.080009 0.045916 -0.001391
6.15612 2.34043 8.66050 -0.060471 -0.009680 0.059133
5.40204 1.26420 6.37601 -0.045700 0.021303 -0.003722
0.45063 6.60071 9.37701 -0.017109 -0.036220 -0.030411
1.43902 1.52327 8.78175 0.012080 0.033921 0.050470
5.47498 2.99019 3.04841 -0.043570 0.097743 0.040297
8.75760 6.89435 7.62223 -0.034804 -0.015147 0.030676
1.01531 7.93398 1.39534 0.014514 -0.048260 -0.081587
7.75929 2.45868 6.60938 -0.076978 0.044991 -0.033925
9.25764 2.58033 8.76929 -0.047248 0.112146 0.119685
6.81870 5.26169 2.86106 0.062256 -0.085861 -0.032857
4.86176 8.39054 4.16214 -0.062753 -0.079173 -0.058515
5.03435 8.68146 6.82957 -0.009661 0.021839 -0.032250
9.83129 8.56287 5.27514 0.045297 0.062289 0.026747
3.50000 8.89413 1.99344 -0.018359 0.023101 -0.062433
5.62532 0.38909 2.97651 -0.034928 -0.045422 -0.010022
0.77081 5.88128 6.62815 0.003696 -0.009563 -0.022046
9.99365 3.53250 6.35048 0.078981 0.027802 -0.042204
8.96431 5.24799 4.58324 -0.005065 0.048370 -0.029380
9.67225 0.61913 0.32701 -0.008668 -0.028821 0.051668
6.73862 9.98148 9.58257 0.005996 -0.036407 0.008623
9.27831 0.02802 3.19134 0.047228 -0.018077 0.023007
1.84279 4.20946 0.19806 -0.021116 0.011016 0.014732
9.26147 10.04708 7.83414 -0.056533 0.016779 -0.049890
4.03522 5.53522 3.64850 0.047445 -0.058994 -0.060243
7.21369 9.39203 5.28040 0.029645 -0.019385 -0.009907
9.42909 5.58854 1.71925 -0.052734 -0.066030 0.053790
8.56510 8.08822 0.43012 -0.063618 0.065240 -0.015144
3.16648 0.01178 5.77612 0.056943 -0.069648 -0.005725
1.40328 4.50399 4.38372 -0.080321 -0.001978 0.088379
1.18200 8.38321 7.41160 -0.023723 0.039767 0.029136
7.67647 2.00735 1.72162 0.005944 -0.041082 0.011270
0.72133 0.91046 5.88247 -0.082263 0.021952 0.053305
2.98127 2.78635 5.34271 0.063594 0.057802 -0.015976
3.70432 5.21125 5.05023 -0.083279 0.025599 0.051011
2.68958 4.12315 4.98039 -0.092669 0.001468 -0.090202
8.96768 9.02605 0.26265 0.016712 0.002843 0.012033
3.15819 9.30663 5.22944 0.037048 0.006729 0.019622
2.04104 8.06784 6.95292 0.014527 0.018192 0.057124
7.69356 2.76528 1.02562 0.008081 0.022992 -0.006002
0.03290 1.65879 5.98756 0.024260 0.039566 0.007801
6.89581 9.62547 8.55513 0.021433 0.013074 -0.069014
9.37523 0.76787 4.01852 0.072812 -0.016119 -0.023499
1.37798 4.78466 9.55544 -0.094739 0.155751 -0.060372
8.39088 0.42901 7.45488 -0.025458 0.040997 -0.023597
4.45357 6.54445 3.63963 -0.043402 0.033257 -0.132197
7.61667 9.57617 6.27767 0.014702 -0.031907 -0.018193
0.16005 5.11386 2.15229 0.031656 0.028936 -0.020087
7.60991 0.43224 9.82916 0.026475 0.004540 -0.021658
0.15841 9.81531 3.11686 0.040176 0.015516 -0.025320
1.32037 4.42272 1.12484 0.060249 -0.110536 0.079957
8.91303 9.17141 8.39116 0.010128 0.056493 0.001172
3.11439 5.57541 3.02157 0.096656 -0.005841 -0.074066
6.76703 0.16221 4.92236 0.000672 0.022681 -0.017484
8.96813 4.86047 1.02943 0.036577 0.003359 0.042237
3.21481 6.03650 5.42723 0.053569 -0.042354 -0.096378
1.10011 3.80505 3.66295 -0.022143 -0.004680 -0.019315
3.95920 2.67301 5.61613 0.018440 -0.016415 0.025289
-----------------------------------------------------------------------------------
total drift: -0.015233 0.012338 -0.038109
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -630.1449294148 eV
energy without entropy= -630.0896817891 energy(sigma->0) = -630.12651354
d Force = 0.2815177E-01[ 0.203E-01, 0.360E-01] d Energy = 0.2831338E-01-0.162E-03
d Force =-0.1442283E+01[-0.138E+01,-0.150E+01] d Ewald =-0.1442322E+01 0.387E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.028313 1 .order -0.028152 -0.035969 -0.020334
(g-gl).g = 0.748E-01 g.g = 0.756E-01 gl.gl = 0.960E-01
g(Force) = 0.756E-01 g(Stress)= 0.000E+00 ortho = 0.105E-01
gamma = 0.77935
trial = 0.42947
opt step = 0.92236 (harmonic = 0.98801) maximal distance =0.03377724
next E = -630.156842 (d E = -0.04023)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.1151779E-01 (-0.1444167E+01)
number of electron 378.9999936 magnetization
augmentation part 18.6842092 magnetization
free energy = -0.630133416203E+03 energy without entropy= -0.630078151853E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 2) ---------------------------------------
eigenvalue-minimisations : 4326
total energy-change (2. order) :-0.2769425E-01 (-0.3137690E-01)
number of electron 378.9999936 magnetization
augmentation part 18.6870310 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8451
0.8451
free energy = -0.630161110454E+03 energy without entropy= -0.630105852164E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 3) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.1921866E-02 (-0.5288006E-03)
number of electron 378.9999936 magnetization
augmentation part 18.6864250 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4915
1.0030 1.9801
free energy = -0.630159188588E+03 energy without entropy= -0.630103930396E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 4) ---------------------------------------
eigenvalue-minimisations : 4443
total energy-change (2. order) : 0.8535169E-03 (-0.5730804E-03)
number of electron 378.9999936 magnetization
augmentation part 18.6849783 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2796
2.1344 0.9362 0.7683
free energy = -0.630158335071E+03 energy without entropy= -0.630103076156E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 5) ---------------------------------------
eigenvalue-minimisations : 4326
total energy-change (2. order) :-0.3523394E-04 (-0.1404836E-03)
number of electron 378.9999936 magnetization
augmentation part 18.6854563 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2247
2.2888 0.8580 0.8760 0.8760
free energy = -0.630158370305E+03 energy without entropy= -0.630103112540E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 6) ---------------------------------------
eigenvalue-minimisations : 4389
total energy-change (2. order) : 0.2535610E-04 (-0.4237748E-04)
number of electron 378.9999936 magnetization
augmentation part 18.6856229 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2395
2.2820 1.0264 1.0264 0.9314 0.9314
free energy = -0.630158344949E+03 energy without entropy= -0.630103088419E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 7) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) : 0.6113427E-05 (-0.4109064E-05)
number of electron 378.9999936 magnetization
augmentation part 18.6856229 magnetization
free energy = -0.630158338835E+03 energy without entropy= -0.630103082188E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.7572 2 -84.9109 3 -86.7528 4 -86.1082 5 -86.4750
6 -86.3823 7 -86.1754 8 -86.6357 9 -86.5754 10 -86.5740
11 -87.0248 12 -86.4396 13 -86.5665 14 -85.8624 15 -86.9173
16 -86.5032 17 -86.2150 18 -86.8028 19 -85.9949 20 -86.7127
21 -85.8581 22 -87.0873 23 -86.6390 24 -86.6136 25 -86.3264
26 -73.0721 27 -73.2034 28 -72.9640 29 -72.6835 30 -72.5746
31 -72.5014 32 -72.9643 33 -72.7536 34 -73.0147 35 -72.9077
36 -72.6831 37 -72.5209 38 -72.6190 39 -73.0668 40 -72.5240
41 -72.8099 42 -72.7601 43 -72.1641 44 -72.7088 45 -72.6304
46 -72.5967 47 -72.7191 48 -73.0470 49 -73.1855 50 -72.1852
51 -72.7408 52 -72.9775 53 -72.6001 54 -72.5419 55 -72.6887
56 -73.0457 57 -49.9439 58 -50.2376 59 -50.0110 60 -49.9832
61 -50.8313 62 -49.8777 63 -50.2260 64 -64.8676 65 -65.0228
66 -64.6164 67 -64.7077 68 -65.4500 69 -64.5905 70 -65.0504
71 -64.6972 72 -29.1343 73 -35.7191 74 -36.0356 75 -35.7300
76 -36.2563 77 -35.5305 78 -34.4580 79 -34.5181 80 -34.1402
81 -34.4286 82 -34.0794 83 -34.4326 84 -34.4060 85 -34.3661
86 -34.4648 87 -34.3796 88 -34.2928 89 -33.7305 90 -34.1896
91 -34.2433 92 -35.1734 93 -35.2575 94 -35.6318
E-fermi : 4.1936 XC(G=0): -9.0495 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.3403 2.00000
2 -18.0842 2.00000
3 -17.9181 2.00000
4 -17.7734 2.00000
5 -17.7158 2.00000
6 -17.6501 2.00000
7 -17.5386 2.00000
8 -17.3954 2.00000
9 -17.2880 2.00000
10 -17.2303 2.00000
11 -17.1527 2.00000
12 -17.1335 2.00000
13 -17.0806 2.00000
14 -16.9650 2.00000
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18 -16.7467 2.00000
19 -16.6977 2.00000
20 -16.6738 2.00000
21 -16.5729 2.00000
22 -16.5484 2.00000
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25 -16.4238 2.00000
26 -16.3925 2.00000
27 -16.3038 2.00000
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29 -16.2114 2.00000
30 -16.1803 2.00000
31 -15.8468 2.00000
32 -14.2114 2.00000
33 -13.6060 2.00000
34 -13.3617 2.00000
35 -13.0846 2.00000
36 -13.0259 2.00000
37 -12.8509 2.00000
38 -12.5813 2.00000
39 -12.5562 2.00000
40 -10.0793 2.00000
41 -9.9612 2.00000
42 -9.6475 2.00000
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44 -9.3116 2.00000
45 -9.1950 2.00000
46 -8.4636 2.00000
47 -7.6742 2.00000
48 -7.2410 2.00000
49 -7.0120 2.00000
50 -6.9724 2.00000
51 -6.8785 2.00000
52 -6.6459 2.00000
53 -6.5652 2.00000
54 -6.4968 2.00000
55 -6.3758 2.00000
56 -6.1931 2.00000
57 -6.1489 2.00000
58 -5.8576 2.00000
59 -5.6934 2.00000
60 -5.5882 2.00000
61 -5.4542 2.00000
62 -5.3768 2.00000
63 -5.2739 2.00000
64 -5.0120 2.00000
65 -4.8841 2.00000
66 -4.8685 2.00000
67 -4.8241 2.00000
68 -4.6761 2.00000
69 -4.6028 2.00000
70 -4.5560 2.00000
71 -4.5351 2.00000
72 -4.3803 2.00000
73 -4.3010 2.00000
74 -4.2516 2.00000
75 -4.2118 2.00000
76 -4.1858 2.00000
77 -4.0210 2.00000
78 -3.9354 2.00000
79 -3.8895 2.00000
80 -3.8827 2.00000
81 -3.8550 2.00000
82 -3.7603 2.00000
83 -3.6848 2.00000
84 -3.6293 2.00000
85 -3.5730 2.00000
86 -3.5224 2.00000
87 -3.4674 2.00000
88 -3.3863 2.00000
89 -3.3581 2.00000
90 -3.2637 2.00000
91 -3.1871 2.00000
92 -3.0878 2.00000
93 -3.0211 2.00000
94 -2.9837 2.00000
95 -2.8948 2.00000
96 -2.8641 2.00000
97 -2.7646 2.00000
98 -2.7498 2.00000
99 -2.7428 2.00000
100 -2.6545 2.00000
101 -2.6109 2.00000
102 -2.5427 2.00000
103 -2.4805 2.00000
104 -2.3771 2.00000
105 -2.3377 2.00000
106 -2.2725 2.00000
107 -2.2490 2.00000
108 -2.1967 2.00000
109 -2.1162 2.00000
110 -2.0483 2.00000
111 -1.9826 2.00000
112 -1.9539 2.00000
113 -1.8619 2.00000
114 -1.7849 2.00000
115 -1.7389 2.00000
116 -1.6969 2.00000
117 -1.6300 2.00000
118 -1.5985 2.00000
119 -1.5718 2.00000
120 -1.5547 2.00000
121 -1.5269 2.00000
122 -1.4904 2.00000
123 -1.4018 2.00000
124 -1.3092 2.00000
125 -1.2877 2.00000
126 -1.2814 2.00000
127 -1.2061 2.00000
128 -1.1773 2.00000
129 -1.1357 2.00000
130 -1.0954 2.00000
131 -1.0562 2.00000
132 -1.0044 2.00000
133 -0.9882 2.00000
134 -0.9224 2.00000
135 -0.8634 2.00000
136 -0.8404 2.00000
137 -0.8031 2.00000
138 -0.7695 2.00000
139 -0.7526 2.00000
140 -0.6850 2.00000
141 -0.6745 2.00000
142 -0.6367 2.00000
143 -0.5763 2.00000
144 -0.5285 2.00000
145 -0.5002 2.00000
146 -0.4584 2.00000
147 -0.4546 2.00000
148 -0.4189 2.00000
149 -0.3920 2.00000
150 -0.3747 2.00000
151 -0.3026 2.00000
152 -0.2384 2.00000
153 -0.2057 2.00000
154 -0.1242 2.00000
155 -0.1004 2.00000
156 -0.0899 2.00000
157 -0.0542 2.00000
158 -0.0268 2.00000
159 0.0697 2.00000
160 0.1388 2.00000
161 0.1797 2.00000
162 0.2029 2.00000
163 0.2692 2.00000
164 0.3314 2.00000
165 0.3499 2.00000
166 0.4044 2.00000
167 0.4284 2.00000
168 0.4835 2.00000
169 0.5238 2.00000
170 0.5697 2.00000
171 0.6493 2.00000
172 0.7027 2.00000
173 0.7416 2.00000
174 0.7905 2.00000
175 0.8937 2.00000
176 0.9218 2.00000
177 1.0066 2.00000
178 1.1381 2.00000
179 1.2095 2.00000
180 1.2534 2.00000
181 1.4060 2.00000
182 1.5782 2.00000
183 1.7036 2.00000
184 1.7812 2.00000
185 1.9764 2.00000
186 2.3211 2.00000
187 2.6737 2.00000
188 2.7574 2.00000
189 3.4594 2.00000
190 4.1995 0.95072
191 5.5948 -0.00000
192 5.9588 -0.00000
193 6.2296 -0.00000
194 6.6155 -0.00000
195 6.9017 -0.00000
196 7.0442 -0.00000
197 7.0989 -0.00000
198 7.3004 -0.00000
199 7.4299 -0.00000
200 7.6095 -0.00000
201 7.9143 -0.00000
202 8.0569 -0.00000
203 8.1115 -0.00000
204 8.2288 -0.00000
205 8.2861 -0.00000
206 8.3258 -0.00000
207 8.3306 -0.00000
208 8.4992 -0.00000
209 8.5564 -0.00000
210 8.6039 -0.00000
211 8.7034 -0.00000
212 8.7760 -0.00000
213 8.8350 -0.00000
214 8.8909 -0.00000
215 8.8998 -0.00000
216 9.0227 -0.00000
217 9.0679 -0.00000
218 9.1507 -0.00000
219 9.2345 -0.00000
220 9.2364 -0.00000
221 9.2867 -0.00000
222 9.3870 -0.00000
223 9.4252 -0.00000
224 9.5271 0.00000
225 9.5603 0.00000
226 9.6129 0.00000
227 9.6824 0.00000
228 9.7976 0.00000
229 9.8471 0.00000
230 9.9157 0.00000
231 9.9888 0.00000
232 10.0740 0.00000
233 10.1118 0.00000
234 10.1335 0.00000
235 10.2251 0.00000
236 10.2490 0.00000
237 10.3239 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.3335 2.00000
2 -18.0846 2.00000
3 -17.9181 2.00000
4 -17.8335 2.00000
5 -17.7044 2.00000
6 -17.5886 2.00000
7 -17.5382 2.00000
8 -17.3982 2.00000
9 -17.3274 2.00000
10 -17.1927 2.00000
11 -17.1673 2.00000
12 -17.1180 2.00000
13 -17.0905 2.00000
14 -16.9522 2.00000
15 -16.9081 2.00000
16 -16.8763 2.00000
17 -16.7702 2.00000
18 -16.7379 2.00000
19 -16.6906 2.00000
20 -16.6572 2.00000
21 -16.6005 2.00000
22 -16.5690 2.00000
23 -16.4829 2.00000
24 -16.4655 2.00000
25 -16.4149 2.00000
26 -16.3688 2.00000
27 -16.3037 2.00000
28 -16.2887 2.00000
29 -16.2085 2.00000
30 -16.1825 2.00000
31 -15.8475 2.00000
32 -14.2113 2.00000
33 -13.6053 2.00000
34 -13.3612 2.00000
35 -13.0858 2.00000
36 -13.0284 2.00000
37 -12.8510 2.00000
38 -12.5822 2.00000
39 -12.5555 2.00000
40 -10.0815 2.00000
41 -9.9651 2.00000
42 -9.6389 2.00000
43 -9.4928 2.00000
44 -9.3092 2.00000
45 -9.2193 2.00000
46 -8.4450 2.00000
47 -7.6268 2.00000
48 -7.2137 2.00000
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60 -5.5819 2.00000
61 -5.4622 2.00000
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63 -5.2142 2.00000
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70 -4.4952 2.00000
71 -4.4608 2.00000
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79 -3.8997 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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26.234 36.610 0.011 0.025 -0.007 0.022 0.048 -0.013
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total augmentation occupancy for first ion, spin component: 1
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0.395 -0.349 3.654 1.294 1.977 -1.130 -0.453 -0.737
3.016 -2.207 1.294 4.610 -0.366 -0.460 -1.294 0.094
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0.254 -0.175 -0.737 0.094 -1.514 0.273 -0.022 0.505
------------------------ 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 -4182.44933 -4009.21729 -3665.55396 434.41881 -246.29287 296.97113
Hartree 2622.82958 2626.31717 2897.76990 54.48681 -193.69907 98.82081
E(xc) -1642.24810 -1641.70508 -1642.56041 0.30648 -0.13640 0.86856
Local -3701.26432 -3825.61716 -4465.22564 -457.83644 443.27759 -363.08354
n-local -106.25445 -103.67383 -99.18033 15.60465 0.39815 -1.57014
augment 91.08135 88.83553 86.98487 -3.30343 -0.86320 -1.01003
Kinetic 6447.73960 6391.50864 6413.31987 -54.73660 -7.06164 -38.52614
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 6.8119961 3.8256521 2.9319648 -11.0597172 -4.3774376 -7.5293418
in kB 10.4064799 5.8443327 4.4790737 -16.8955946 -6.6872786 -11.5023472
external PRESSURE = 6.9099621 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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-----------------------------------------------------------------------------------------------
0.237E+02 -.105E+03 -.132E+00 0.206E-12 0.905E-14 -.462E-13 -.237E+02 0.105E+03 0.582E-01 -.181E-01 -.128E-01 0.151E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.22968 6.44404 8.49334 0.062338 -0.164702 0.048047
7.92263 5.48800 8.23463 -0.045214 0.097708 -0.017165
3.66288 4.48344 -0.04138 -0.085493 0.073690 -0.029759
2.07763 8.22206 2.63771 0.022804 -0.024621 0.087682
6.85906 8.38627 0.32794 -0.041554 0.165476 -0.014524
6.23042 5.46325 6.68000 -0.186826 -0.045159 -0.010060
2.19141 1.25986 5.12052 0.145332 -0.032122 0.029574
5.32847 4.58728 2.68861 0.118571 0.014892 0.064717
5.42007 1.08293 9.44976 0.129911 0.028257 0.138247
0.15324 4.87846 5.46241 0.035126 0.098911 -0.044330
4.40326 0.05906 6.93468 0.003423 0.080340 -0.071439
2.23533 2.47775 9.84610 0.045023 0.057653 -0.033468
10.00577 1.13772 8.95314 -0.156390 0.083294 0.079310
8.59617 8.83497 4.22466 -0.099020 -0.119886 -0.091195
5.99915 1.73460 2.15101 -0.159609 0.062413 -0.021910
9.93778 7.05787 0.67781 -0.097665 -0.112667 0.044888
8.79348 3.47281 7.46754 0.010396 -0.035529 -0.058113
6.20194 2.50972 7.04726 -0.071218 0.091405 -0.045709
1.33581 2.02750 2.36056 -0.092755 0.049672 -0.018982
5.85944 8.21418 5.44805 -0.001469 -0.177629 0.013949
0.24958 9.53178 6.50504 -0.048216 0.007719 -0.044018
4.97905 9.06543 2.67308 0.066587 0.078255 -0.061144
0.23395 6.96070 7.77001 -0.013244 -0.113662 -0.085812
8.31594 5.87018 3.18650 -0.092307 -0.066495 0.115280
9.20943 1.21240 1.81498 0.079788 -0.011072 0.061292
5.92283 7.41870 9.55099 -0.134050 -0.066170 -0.014406
3.89188 5.74673 9.09862 0.129297 0.020698 0.011591
4.80722 4.65281 1.11157 0.062098 -0.026661 0.053563
1.99436 1.01156 3.49480 0.082221 -0.042272 0.153195
2.29709 1.60952 1.07214 -0.053295 -0.047104 0.099429
3.71508 3.01756 9.27302 -0.067970 -0.082893 -0.030726
5.56587 3.93993 6.55714 0.039434 -0.020644 -0.017776
6.08612 8.29589 1.77171 0.009497 -0.049185 0.046921
6.25908 6.62339 5.50936 -0.072461 0.182156 -0.034679
4.19658 0.42281 8.52429 -0.046795 -0.032621 0.028833
5.09476 1.60817 0.79495 0.018827 -0.004163 -0.009492
8.21066 7.47113 3.43213 0.102204 0.091946 0.043986
6.15729 2.33911 8.66249 -0.091770 -0.010575 0.008154
5.40299 1.26159 6.37831 -0.016521 0.043115 0.005621
0.44390 6.59654 9.37440 -0.003681 -0.026074 -0.081900
1.43398 1.52875 8.78612 0.083832 0.049526 0.036150
5.46912 2.98981 3.05020 0.003606 0.028558 -0.009914
8.75145 6.90047 7.61902 0.044662 -0.013216 0.038185
1.01747 7.93045 1.38932 -0.039133 -0.066168 -0.119023
7.75963 2.46197 6.60906 -0.015528 0.088555 -0.009919
9.24862 2.58405 8.77367 0.041545 0.020550 0.180233
6.81831 5.26014 2.86609 0.153353 -0.065260 -0.050361
4.85461 8.39296 4.16205 -0.054283 -0.115347 -0.012686
5.03402 8.68229 6.82868 0.073887 -0.095290 -0.070027
9.83144 8.56413 5.27635 0.129137 0.075675 0.113137
3.49645 8.89644 1.98988 -0.019088 0.013694 -0.083715
5.61630 0.39067 2.98198 -0.040041 -0.100185 -0.022839
0.76845 5.88495 6.62311 -0.004212 0.059440 0.046994
9.99495 3.53561 6.35670 0.097093 -0.032877 -0.015364
8.96372 5.23990 4.58454 0.051329 0.042117 -0.032203
9.66682 0.61886 0.32854 0.024481 -0.011546 -0.019100
6.73724 9.98186 9.58263 -0.003497 -0.113155 0.052100
9.27929 0.02400 3.18752 0.078814 0.005400 0.084901
1.84783 4.21398 0.20520 0.118816 -0.026787 -0.140948
9.26041 10.05375 7.83365 -0.117361 -0.020520 -0.070490
4.03919 5.53434 3.64606 -0.021984 0.064654 -0.170264
7.21499 9.39073 5.27651 -0.018095 -0.050376 -0.004507
9.42836 5.58277 1.72060 0.063627 -0.017337 -0.027280
8.56278 8.08547 0.42834 -0.009869 0.086956 -0.010854
3.16978 0.01088 5.77981 -0.063581 -0.007389 -0.056651
1.40654 4.49734 4.38771 -0.185271 -0.050512 -0.062984
1.18053 8.38763 7.41393 -0.018474 -0.004186 0.058659
7.67327 2.00520 1.72380 -0.006983 -0.061732 0.067980
0.72054 0.91238 5.88249 -0.072392 0.031872 0.069299
2.99023 2.78693 5.34240 -0.123088 0.128454 -0.050019
3.70204 5.22247 5.04436 -0.123565 -0.101330 0.166086
2.69319 4.12455 4.98038 0.009079 -0.048852 -0.072958
8.96725 9.02300 0.25883 -0.003699 -0.012895 0.020043
3.15942 9.30883 5.22879 0.043192 -0.005978 0.023537
2.04291 8.07320 6.96069 0.007964 0.022001 0.058142
7.69258 2.76517 1.03240 -0.006291 0.065288 -0.047742
0.03261 1.66164 5.98627 0.024030 0.032508 0.013100
6.89012 9.62123 8.55630 0.036934 0.020764 -0.077909
9.38100 0.76371 4.01638 0.066095 -0.039772 -0.048531
1.38603 4.79740 9.56708 -0.113210 0.147399 -0.053624
8.38691 0.43254 7.45242 0.024317 0.032446 -0.007902
4.45396 6.54759 3.62733 -0.060673 -0.042040 -0.121610
7.61429 9.57095 6.27541 0.026728 -0.025434 0.004178
0.16675 5.11696 2.14997 0.005009 0.033895 -0.018406
7.61030 0.43029 9.82874 0.013206 0.006876 -0.036394
0.15951 9.80813 3.11397 0.019291 0.035804 -0.045640
1.33842 4.42334 1.13422 -0.037126 -0.069602 0.222622
8.91007 9.17736 8.38903 0.018442 0.062956 0.006868
3.11964 5.56951 3.01315 0.124182 -0.006363 -0.047744
6.76835 0.16184 4.92173 0.002874 0.030595 -0.026486
8.97682 4.85054 1.03042 0.016066 -0.009685 0.033867
3.19751 6.04304 5.41026 0.064597 -0.006294 -0.089572
1.10032 3.80131 3.65823 0.040191 0.065003 0.078400
3.96352 2.67675 5.61901 0.165710 -0.046549 0.061511
-----------------------------------------------------------------------------------
total drift: -0.022324 0.002139 -0.058909
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -630.1583388354 eV
energy without entropy= -630.1030821885 energy(sigma->0) = -630.13991995
d Force = 0.1319409E-01[ 0.305E-02, 0.233E-01] d Energy = 0.1340942E-01-0.215E-03
d Force =-0.1507327E+01[-0.143E+01,-0.159E+01] d Ewald =-0.1507365E+01 0.383E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.2797960E-02 (-0.1406331E+01)
number of electron 378.9999931 magnetization
augmentation part 18.6848199 magnetization
free energy = -0.630161142909E+03 energy without entropy= -0.630105842602E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 2) ---------------------------------------
eigenvalue-minimisations : 4326
total energy-change (2. order) :-0.2715046E-01 (-0.3071377E-01)
number of electron 378.9999931 magnetization
augmentation part 18.6877320 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8379
0.8379
free energy = -0.630188293368E+03 energy without entropy= -0.630133000395E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 3) ---------------------------------------
eigenvalue-minimisations : 4470
total energy-change (2. order) : 0.1775656E-02 (-0.5222610E-03)
number of electron 378.9999931 magnetization
augmentation part 18.6871799 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
1.0150 1.9237
free energy = -0.630186517712E+03 energy without entropy= -0.630131224645E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 4) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.7752444E-03 (-0.5513653E-03)
number of electron 378.9999931 magnetization
augmentation part 18.6855021 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2675
2.0928 0.9583 0.7515
free energy = -0.630185742468E+03 energy without entropy= -0.630130447025E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 5) ---------------------------------------
eigenvalue-minimisations : 4371
total energy-change (2. order) :-0.1615173E-04 (-0.1224338E-03)
number of electron 378.9999931 magnetization
augmentation part 18.6860458 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2654
2.3073 0.8682 0.9430 0.9430
free energy = -0.630185758620E+03 energy without entropy= -0.630130464875E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 6) ---------------------------------------
eigenvalue-minimisations : 4362
total energy-change (2. order) : 0.1949466E-04 (-0.4857631E-04)
number of electron 378.9999931 magnetization
augmentation part 18.6862516 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2468
2.2832 1.0160 1.0160 0.9595 0.9595
free energy = -0.630185739125E+03 energy without entropy= -0.630130446789E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 7) ---------------------------------------
eigenvalue-minimisations : 3435
total energy-change (2. order) : 0.4700061E-05 (-0.4769550E-05)
number of electron 378.9999931 magnetization
augmentation part 18.6862516 magnetization
free energy = -0.630185734425E+03 energy without entropy= -0.630130441759E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.7366 2 -84.9175 3 -86.7591 4 -86.1145 5 -86.4757
6 -86.3745 7 -86.1767 8 -86.6368 9 -86.5754 10 -86.5767
11 -87.0157 12 -86.4302 13 -86.5664 14 -85.8542 15 -86.9368
16 -86.5064 17 -86.2285 18 -86.8139 19 -85.9947 20 -86.7002
21 -85.8383 22 -87.0813 23 -86.6409 24 -86.6243 25 -86.3219
26 -73.0584 27 -73.2021 28 -72.9755 29 -72.6586 30 -72.5833
31 -72.5043 32 -72.9811 33 -72.7628 34 -73.0122 35 -72.9002
36 -72.7056 37 -72.5244 38 -72.6095 39 -73.0731 40 -72.5150
41 -72.8022 42 -72.7789 43 -72.1706 44 -72.6898 45 -72.6325
46 -72.6063 47 -72.7419 48 -73.0239 49 -73.1691 50 -72.1792
51 -72.7446 52 -72.9816 53 -72.6141 54 -72.5452 55 -72.7021
56 -73.0381 57 -49.9452 58 -50.2264 59 -50.0130 60 -49.9703
61 -50.8335 62 -49.8711 63 -50.2332 64 -64.8675 65 -65.0249
66 -64.6238 67 -64.6971 68 -65.4577 69 -64.5744 70 -65.0573
71 -64.7037 72 -29.1357 73 -35.7278 74 -36.0481 75 -35.7164
76 -36.2413 77 -35.5302 78 -34.4445 79 -34.5171 80 -34.1178
81 -34.4231 82 -34.0876 83 -34.4207 84 -34.4176 85 -34.3549
86 -34.4626 87 -34.3549 88 -34.2905 89 -33.7606 90 -34.1704
91 -34.2608 92 -35.1956 93 -35.2701 94 -35.6015
E-fermi : 4.1960 XC(G=0): -9.0491 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.3384 2.00000
2 -18.0818 2.00000
3 -17.9201 2.00000
4 -17.7725 2.00000
5 -17.7175 2.00000
6 -17.6530 2.00000
7 -17.5444 2.00000
8 -17.3992 2.00000
9 -17.2892 2.00000
10 -17.2335 2.00000
11 -17.1554 2.00000
12 -17.1288 2.00000
13 -17.0756 2.00000
14 -16.9608 2.00000
15 -16.8942 2.00000
16 -16.8466 2.00000
17 -16.7763 2.00000
18 -16.7384 2.00000
19 -16.7000 2.00000
20 -16.6741 2.00000
21 -16.5778 2.00000
22 -16.5469 2.00000
23 -16.5096 2.00000
24 -16.4542 2.00000
25 -16.4280 2.00000
26 -16.3990 2.00000
27 -16.3135 2.00000
28 -16.2834 2.00000
29 -16.2161 2.00000
30 -16.1772 2.00000
31 -15.8489 2.00000
32 -14.2064 2.00000
33 -13.6011 2.00000
34 -13.3583 2.00000
35 -13.0823 2.00000
36 -13.0295 2.00000
37 -12.8443 2.00000
38 -12.5840 2.00000
39 -12.5455 2.00000
40 -10.0723 2.00000
41 -9.9523 2.00000
42 -9.6503 2.00000
43 -9.4897 2.00000
44 -9.3072 2.00000
45 -9.1888 2.00000
46 -8.4895 2.00000
47 -7.6704 2.00000
48 -7.2476 2.00000
49 -7.0171 2.00000
50 -6.9736 2.00000
51 -6.8803 2.00000
52 -6.6410 2.00000
53 -6.5692 2.00000
54 -6.4891 2.00000
55 -6.3730 2.00000
56 -6.1956 2.00000
57 -6.1510 2.00000
58 -5.8560 2.00000
59 -5.6967 2.00000
60 -5.5887 2.00000
61 -5.4574 2.00000
62 -5.3775 2.00000
63 -5.2763 2.00000
64 -5.0151 2.00000
65 -4.8846 2.00000
66 -4.8690 2.00000
67 -4.8288 2.00000
68 -4.6802 2.00000
69 -4.6071 2.00000
70 -4.5542 2.00000
71 -4.5321 2.00000
72 -4.3812 2.00000
73 -4.2978 2.00000
74 -4.2515 2.00000
75 -4.2178 2.00000
76 -4.1839 2.00000
77 -4.0213 2.00000
78 -3.9336 2.00000
79 -3.8923 2.00000
80 -3.8821 2.00000
81 -3.8576 2.00000
82 -3.7563 2.00000
83 -3.6922 2.00000
84 -3.6302 2.00000
85 -3.5687 2.00000
86 -3.5219 2.00000
87 -3.4646 2.00000
88 -3.3843 2.00000
89 -3.3590 2.00000
90 -3.2657 2.00000
91 -3.1864 2.00000
92 -3.0893 2.00000
93 -3.0180 2.00000
94 -2.9840 2.00000
95 -2.8897 2.00000
96 -2.8624 2.00000
97 -2.7642 2.00000
98 -2.7546 2.00000
99 -2.7387 2.00000
100 -2.6554 2.00000
101 -2.6101 2.00000
102 -2.5382 2.00000
103 -2.4816 2.00000
104 -2.3797 2.00000
105 -2.3427 2.00000
106 -2.2671 2.00000
107 -2.2521 2.00000
108 -2.1973 2.00000
109 -2.1122 2.00000
110 -2.0465 2.00000
111 -1.9824 2.00000
112 -1.9536 2.00000
113 -1.8619 2.00000
114 -1.7849 2.00000
115 -1.7358 2.00000
116 -1.6917 2.00000
117 -1.6263 2.00000
118 -1.6034 2.00000
119 -1.5760 2.00000
120 -1.5523 2.00000
121 -1.5252 2.00000
122 -1.4882 2.00000
123 -1.4027 2.00000
124 -1.3116 2.00000
125 -1.2899 2.00000
126 -1.2808 2.00000
127 -1.2062 2.00000
128 -1.1809 2.00000
129 -1.1393 2.00000
130 -1.0932 2.00000
131 -1.0607 2.00000
132 -1.0066 2.00000
133 -0.9837 2.00000
134 -0.9221 2.00000
135 -0.8670 2.00000
136 -0.8386 2.00000
137 -0.8036 2.00000
138 -0.7701 2.00000
139 -0.7563 2.00000
140 -0.6869 2.00000
141 -0.6707 2.00000
142 -0.6383 2.00000
143 -0.5749 2.00000
144 -0.5261 2.00000
145 -0.5006 2.00000
146 -0.4600 2.00000
147 -0.4509 2.00000
148 -0.4122 2.00000
149 -0.3962 2.00000
150 -0.3757 2.00000
151 -0.3079 2.00000
152 -0.2399 2.00000
153 -0.2101 2.00000
154 -0.1228 2.00000
155 -0.1020 2.00000
156 -0.0879 2.00000
157 -0.0603 2.00000
158 -0.0255 2.00000
159 0.0622 2.00000
160 0.1334 2.00000
161 0.1793 2.00000
162 0.2040 2.00000
163 0.2716 2.00000
164 0.3253 2.00000
165 0.3489 2.00000
166 0.4000 2.00000
167 0.4275 2.00000
168 0.4796 2.00000
169 0.5213 2.00000
170 0.5673 2.00000
171 0.6468 2.00000
172 0.7008 2.00000
173 0.7377 2.00000
174 0.7863 2.00000
175 0.8907 2.00000
176 0.9195 2.00000
177 1.0070 2.00000
178 1.1393 2.00000
179 1.2096 2.00000
180 1.2545 2.00000
181 1.4081 2.00000
182 1.5781 2.00000
183 1.6986 2.00000
184 1.7888 2.00000
185 1.9890 2.00000
186 2.3144 2.00000
187 2.6555 2.00000
188 2.7693 2.00000
189 3.4526 2.00000
190 4.2017 0.95182
191 5.6092 -0.00000
192 5.9490 -0.00000
193 6.2500 -0.00000
194 6.6038 -0.00000
195 6.8910 -0.00000
196 7.0384 -0.00000
197 7.1022 -0.00000
198 7.3062 -0.00000
199 7.4321 -0.00000
200 7.6136 -0.00000
201 7.9156 -0.00000
202 8.0556 -0.00000
203 8.1159 -0.00000
204 8.2278 -0.00000
205 8.2906 -0.00000
206 8.3217 -0.00000
207 8.3359 -0.00000
208 8.5051 -0.00000
209 8.5600 -0.00000
210 8.6100 -0.00000
211 8.7059 -0.00000
212 8.7769 -0.00000
213 8.8272 -0.00000
214 8.8910 -0.00000
215 8.9010 -0.00000
216 9.0294 -0.00000
217 9.0696 -0.00000
218 9.1528 -0.00000
219 9.2371 -0.00000
220 9.2378 -0.00000
221 9.2838 -0.00000
222 9.3838 -0.00000
223 9.4243 -0.00000
224 9.5218 0.00000
225 9.5627 0.00000
226 9.6202 0.00000
227 9.6862 0.00000
228 9.7924 0.00000
229 9.8481 0.00000
230 9.9148 0.00000
231 9.9883 0.00000
232 10.0706 0.00000
233 10.1144 0.00000
234 10.1388 0.00000
235 10.2323 0.00000
236 10.2463 0.00000
237 10.3255 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.3315 2.00000
2 -18.0829 2.00000
3 -17.9191 2.00000
4 -17.8331 2.00000
5 -17.7065 2.00000
6 -17.5919 2.00000
7 -17.5426 2.00000
8 -17.4018 2.00000
9 -17.3319 2.00000
10 -17.1953 2.00000
11 -17.1666 2.00000
12 -17.1109 2.00000
13 -17.0908 2.00000
14 -16.9461 2.00000
15 -16.9014 2.00000
16 -16.8709 2.00000
17 -16.7709 2.00000
18 -16.7323 2.00000
19 -16.6912 2.00000
20 -16.6589 2.00000
21 -16.5964 2.00000
22 -16.5755 2.00000
23 -16.4887 2.00000
24 -16.4746 2.00000
25 -16.4212 2.00000
26 -16.3741 2.00000
27 -16.3118 2.00000
28 -16.2896 2.00000
29 -16.2135 2.00000
30 -16.1790 2.00000
31 -15.8497 2.00000
32 -14.2063 2.00000
33 -13.6004 2.00000
34 -13.3577 2.00000
35 -13.0834 2.00000
36 -13.0319 2.00000
37 -12.8445 2.00000
38 -12.5849 2.00000
39 -12.5447 2.00000
40 -10.0744 2.00000
41 -9.9563 2.00000
42 -9.6408 2.00000
43 -9.4825 2.00000
44 -9.3084 2.00000
45 -9.2106 2.00000
46 -8.4704 2.00000
47 -7.6235 2.00000
48 -7.2196 2.00000
49 -7.0833 2.00000
50 -6.9911 2.00000
51 -6.8285 2.00000
52 -6.7157 2.00000
53 -6.5485 2.00000
54 -6.4667 2.00000
55 -6.3280 2.00000
56 -6.2444 2.00000
57 -6.1720 2.00000
58 -5.9255 2.00000
59 -5.6922 2.00000
60 -5.5877 2.00000
61 -5.4658 2.00000
62 -5.3492 2.00000
63 -5.2177 2.00000
64 -5.1018 2.00000
65 -4.9311 2.00000
66 -4.8736 2.00000
67 -4.7966 2.00000
68 -4.6645 2.00000
69 -4.6218 2.00000
70 -4.4959 2.00000
71 -4.4636 2.00000
72 -4.3668 2.00000
73 -4.3396 2.00000
74 -4.2450 2.00000
75 -4.2010 2.00000
76 -4.1115 2.00000
77 -4.0571 2.00000
78 -4.0209 2.00000
79 -3.9044 2.00000
80 -3.8139 2.00000
81 -3.7696 2.00000
82 -3.7512 2.00000
83 -3.7173 2.00000
84 -3.6295 2.00000
85 -3.6028 2.00000
86 -3.5218 2.00000
87 -3.4641 2.00000
88 -3.4177 2.00000
89 -3.3574 2.00000
90 -3.3190 2.00000
91 -3.1942 2.00000
92 -3.0783 2.00000
93 -3.0469 2.00000
94 -3.0006 2.00000
95 -2.9689 2.00000
96 -2.8654 2.00000
97 -2.7550 2.00000
98 -2.7356 2.00000
99 -2.6309 2.00000
100 -2.5789 2.00000
101 -2.5309 2.00000
102 -2.5052 2.00000
103 -2.4333 2.00000
104 -2.4011 2.00000
105 -2.3906 2.00000
106 -2.2970 2.00000
107 -2.2599 2.00000
108 -2.2187 2.00000
109 -2.1230 2.00000
110 -2.0444 2.00000
111 -2.0098 2.00000
112 -1.9525 2.00000
113 -1.8177 2.00000
114 -1.7830 2.00000
115 -1.7546 2.00000
116 -1.7214 2.00000
117 -1.7134 2.00000
118 -1.6358 2.00000
119 -1.5720 2.00000
120 -1.5243 2.00000
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122 -1.4487 2.00000
123 -1.4094 2.00000
124 -1.3435 2.00000
125 -1.2842 2.00000
126 -1.2601 2.00000
127 -1.2268 2.00000
128 -1.2138 2.00000
129 -1.1273 2.00000
130 -1.0750 2.00000
131 -1.0402 2.00000
132 -1.0180 2.00000
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215 8.9929 -0.00000
216 9.0343 -0.00000
217 9.0937 -0.00000
218 9.1032 -0.00000
219 9.1920 -0.00000
220 9.2439 -0.00000
221 9.2810 -0.00000
222 9.3320 -0.00000
223 9.4661 -0.00000
224 9.5196 0.00000
225 9.5817 0.00000
226 9.6550 0.00000
227 9.7125 0.00000
228 9.7168 0.00000
229 9.8810 0.00000
230 9.9115 0.00000
231 9.9842 0.00000
232 10.0570 0.00000
233 10.0800 0.00000
234 10.1266 0.00000
235 10.1992 0.00000
236 10.2566 0.00000
237 10.3140 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
18.800 26.232 0.008 0.018 -0.005 0.015 0.035 -0.009
26.232 36.607 0.011 0.025 -0.007 0.021 0.048 -0.013
0.008 0.011 4.230 -0.001 0.000 7.886 -0.001 0.000
0.018 0.025 -0.001 4.223 0.000 -0.001 7.873 0.001
-0.005 -0.007 0.000 0.000 4.229 0.000 0.001 7.884
0.015 0.021 7.886 -0.001 0.000 14.712 -0.002 0.000
0.035 0.048 -0.001 7.873 0.001 -0.002 14.688 0.001
-0.009 -0.013 0.000 0.001 7.884 0.000 0.001 14.707
total augmentation occupancy for first ion, spin component: 1
9.647 -4.933 0.366 3.004 -0.659 -0.160 -1.098 0.277
-4.933 2.886 -0.328 -2.197 0.485 0.129 0.704 -0.189
0.366 -0.328 3.694 1.306 1.980 -1.144 -0.459 -0.739
3.004 -2.197 1.306 4.639 -0.378 -0.467 -1.304 0.099
-0.659 0.485 1.980 -0.378 4.733 -0.739 0.098 -1.518
-0.160 0.129 -1.144 -0.467 -0.739 0.373 0.159 0.274
-1.098 0.704 -0.459 -1.304 0.098 0.159 0.403 -0.024
0.277 -0.189 -0.739 0.099 -1.518 0.274 -0.024 0.507
------------------------ 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 -4189.72900 -4004.87649 -3662.80194 436.84340 -243.01802 290.41818
Hartree 2616.64198 2628.74091 2901.19754 56.57989 -192.34700 95.81382
E(xc) -1642.26353 -1641.71900 -1642.56857 0.31255 -0.14311 0.87824
Local -3687.80974 -3832.09238 -4471.86731 -462.40944 438.73472 -353.78065
n-local -106.15436 -103.61175 -99.33041 15.49263 0.51607 -1.87640
augment 91.08922 88.86283 87.01584 -3.29806 -0.86236 -0.97875
Kinetic 6447.61097 6391.42874 6413.57757 -54.75521 -6.85738 -38.23577
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 6.7632022 4.1105145 2.6003925 -11.2342345 -3.9770807 -7.7613244
in kB 10.3319390 6.2795084 3.9725407 -17.1621994 -6.0756656 -11.8567399
external PRESSURE = 6.8613294 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
-----------------------------------------------------------------------------------------------
0.122E+02 0.738E+01 0.570E+02 -.111E+02 -.994E+01 -.619E+02 -.100E+01 0.245E+01 0.491E+01 0.630E-03 -.443E-02 0.239E-02
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-----------------------------------------------------------------------------------------------
0.233E+02 -.105E+03 -.996E+00 -.263E-12 0.212E-12 -.959E-13 -.233E+02 0.105E+03 0.963E+00 -.192E-01 0.438E-02 0.692E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.24040 6.43736 8.49273 0.117630 -0.120302 0.046298
7.91597 5.49388 8.22696 -0.008352 0.054705 -0.001998
3.66791 4.48270 -0.03988 -0.047002 0.071358 -0.081694
2.07576 8.22231 2.63486 -0.022802 -0.041687 0.010234
6.85744 8.38753 0.32998 -0.082025 0.085825 -0.022185
6.22498 5.46426 6.67484 -0.164859 0.014653 -0.091931
2.19597 1.26090 5.12684 0.027033 -0.003376 -0.019527
5.33224 4.58651 2.69050 0.087355 0.038461 0.069122
5.41889 1.08217 9.45216 0.138679 -0.010138 0.041737
0.15707 4.87688 5.46143 -0.067571 0.096679 0.022487
4.40518 0.05771 6.93578 0.011576 0.029980 -0.070056
2.23530 2.48086 9.85025 -0.027580 0.026946 -0.019717
10.00110 1.14282 8.95626 -0.103612 0.039153 0.052351
8.59844 8.83139 4.22364 -0.043387 -0.019645 -0.020798
5.99405 1.73303 2.15361 -0.123395 0.048550 0.015767
9.93298 7.05335 0.67631 -0.049138 -0.081343 0.023484
8.79470 3.47605 7.47063 -0.024678 -0.036668 -0.049862
6.20170 2.51083 7.04644 -0.056772 0.038255 0.064764
1.32978 2.02729 2.36351 -0.073007 0.028192 0.083818
5.85782 8.21034 5.44494 -0.015933 -0.040986 -0.035511
0.24813 9.53433 6.50636 -0.027191 0.060517 -0.001366
4.97476 9.06621 2.67121 0.014618 0.035332 0.030292
0.23057 6.96193 7.76598 -0.021798 -0.051619 -0.030027
8.31909 5.86371 3.18899 -0.079081 0.051783 0.084724
9.20736 1.21283 1.81720 0.087075 -0.066920 0.046122
5.91688 7.41613 9.55720 -0.098850 0.000297 0.033011
3.90366 5.73398 9.08526 0.046447 -0.053188 0.096830
4.80896 4.65655 1.11560 0.066377 -0.037787 -0.019070
1.99514 1.01432 3.50027 0.056123 -0.002307 0.109742
2.28986 1.61233 1.07687 -0.010814 -0.050678 0.047302
3.71288 3.01293 9.27728 0.043115 -0.061719 -0.045324
5.56476 3.93962 6.55701 -0.001387 -0.030668 -0.037557
6.08788 8.29920 1.77736 0.040260 -0.069506 -0.014424
6.26153 6.62332 5.50009 -0.067617 0.084480 0.003449
4.19704 0.41876 8.52469 -0.039462 -0.010264 0.064371
5.09402 1.60605 0.79548 -0.013032 0.015395 0.056457
8.22232 7.46951 3.43042 0.077322 -0.092003 -0.008257
6.15635 2.33766 8.66450 -0.086208 0.014450 -0.081932
5.40350 1.26012 6.38056 0.018537 0.085453 -0.013543
0.43760 6.59212 9.37018 -0.020028 -0.031191 -0.069208
1.43117 1.53489 8.79095 0.014386 0.028780 0.016637
5.46379 2.99008 3.05163 0.035347 -0.036257 -0.021608
8.74674 6.90582 7.61689 0.059384 -0.012460 0.025582
1.01861 7.92574 1.38116 -0.031035 -0.069900 -0.065981
7.75960 2.46696 6.60855 0.003187 0.102973 0.013564
9.24121 2.58793 8.78168 0.047837 0.050599 0.139190
6.82133 5.25728 2.86961 0.151014 -0.068228 -0.057408
4.84682 8.39266 4.16168 -0.030027 -0.110312 -0.026858
5.03534 8.68097 6.82633 0.079858 -0.098747 -0.059843
9.83442 8.56696 5.27996 0.053079 0.033997 0.015678
3.49276 8.89887 1.98475 0.001027 -0.001619 -0.068030
5.60709 0.38993 2.98653 -0.004429 0.007682 -0.056477
0.76618 5.88965 6.61950 0.006380 0.033201 0.009052
9.99829 3.53776 6.36210 0.086978 -0.034089 0.011432
8.96429 5.23337 4.58503 0.078416 0.033904 -0.000197
9.66235 0.61835 0.32954 0.031132 0.004666 -0.010784
6.73589 9.97971 9.58384 0.016495 -0.058318 -0.002029
9.28193 0.02040 3.18586 0.061783 -0.014532 0.072884
1.85510 4.21757 0.20870 -0.003359 0.083913 -0.056203
9.25686 10.05944 7.83165 -0.067974 0.004449 -0.036493
4.04238 5.53496 3.64007 -0.050373 0.039817 -0.048873
7.21579 9.38843 5.27282 -0.079199 -0.053029 -0.009010
9.42908 5.57705 1.72125 0.075200 0.031571 -0.039444
8.56042 8.08484 0.42645 -0.009304 0.016930 0.012201
3.17142 0.00989 5.78198 -0.082239 0.042566 -0.020337
1.40549 4.49009 4.39000 -0.093812 -0.013806 -0.108713
1.17877 8.39162 7.41738 -0.026576 -0.044530 0.069642
7.67017 2.00185 1.72730 -0.044326 0.023779 0.024547
0.71822 0.91485 5.88403 0.087167 0.024585 0.027547
2.99580 2.79029 5.34101 0.036393 0.007158 0.036373
3.69722 5.23061 5.04258 -0.019989 -0.157467 0.042724
2.69673 4.12476 4.97877 -0.027986 0.019290 -0.080992
8.96678 9.01990 0.25574 0.012550 0.030268 0.013572
3.16151 9.31073 5.22871 0.045451 -0.046830 -0.002940
2.04481 8.07863 6.96913 -0.010844 0.031085 0.065132
7.69153 2.76650 1.03760 -0.019228 -0.006111 0.011588
0.03288 1.66499 5.98537 -0.011522 0.063211 0.025072
6.88568 9.61777 8.55567 0.032380 0.036878 -0.028050
9.38779 0.75900 4.01334 0.067549 -0.020434 -0.007838
1.39098 4.81241 9.57664 -0.089375 0.085724 0.016920
8.38378 0.43651 7.44997 0.001417 0.047636 -0.022512
4.45297 6.54956 3.61331 -0.055690 -0.037409 -0.089815
7.61269 9.56557 6.27341 0.030201 -0.026657 0.002607
0.17305 5.12056 2.14742 0.013072 0.023026 -0.003091
7.61096 0.42864 9.82755 -0.023981 -0.021650 -0.045481
0.16094 9.80229 3.11030 0.030493 0.037615 -0.056670
1.35427 4.42239 1.14777 0.009403 -0.082752 0.111313
8.90774 9.18424 8.38721 -0.000104 0.031274 0.029058
3.12722 5.56392 3.00433 0.069134 -0.014683 -0.067494
6.76963 0.16218 4.92056 0.022319 -0.009559 -0.019284
8.98519 4.84116 1.03208 -0.006374 -0.035719 0.017410
3.18295 6.04894 5.39263 0.020141 0.069487 -0.046393
1.10141 3.79928 3.65559 0.032273 0.042539 0.067369
3.97114 2.67917 5.62302 0.019738 -0.021976 0.013380
-----------------------------------------------------------------------------------
total drift: 0.023830 0.010384 -0.025881
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -630.1857344249 eV
energy without entropy= -630.1304417593 energy(sigma->0) = -630.16730354
d Force = 0.2728866E-01[ 0.196E-01, 0.350E-01] d Energy = 0.2739559E-01-0.107E-03
d Force = 0.1868034E+00[ 0.280E+00, 0.934E-01] d Ewald = 0.1868020E+00 0.139E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.027396 1 .order -0.027289 -0.034964 -0.019613
(g-gl).g = 0.755E-01 g.g = 0.705E-01 gl.gl = 0.756E-01
g(Force) = 0.705E-01 g(Stress)= 0.000E+00 ortho = 0.619E-02
gamma = 0.99861
trial = 0.45568
opt step = 0.98945 (harmonic = 1.03789) maximal distance =0.03441168
next E = -630.197393 (d E = -0.03905)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.2106511E-01 (-0.1929191E+01)
number of electron 378.9999956 magnetization
augmentation part 18.6845471 magnetization
free energy = -0.630164674018E+03 energy without entropy= -0.630109332072E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 2) ---------------------------------------
eigenvalue-minimisations : 4326
total energy-change (2. order) :-0.3727564E-01 (-0.4220547E-01)
number of electron 378.9999956 magnetization
augmentation part 18.6886313 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8377
0.8377
free energy = -0.630201949662E+03 energy without entropy= -0.630146615964E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 3) ---------------------------------------
eigenvalue-minimisations : 4497
total energy-change (2. order) : 0.2441027E-02 (-0.7227272E-03)
number of electron 378.9999956 magnetization
augmentation part 18.6876615 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4669
1.0148 1.9190
free energy = -0.630199508634E+03 energy without entropy= -0.630144175080E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 4) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.1070106E-02 (-0.7550849E-03)
number of electron 378.9999956 magnetization
augmentation part 18.6853240 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2673
2.0918 0.9568 0.7532
free energy = -0.630198438528E+03 energy without entropy= -0.630143102406E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 5) ---------------------------------------
eigenvalue-minimisations : 4371
total energy-change (2. order) :-0.2055143E-04 (-0.1671517E-03)
number of electron 378.9999956 magnetization
augmentation part 18.6860236 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2654
2.3082 0.8677 0.9429 0.9429
free energy = -0.630198459079E+03 energy without entropy= -0.630143124856E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 6) ---------------------------------------
eigenvalue-minimisations : 4380
total energy-change (2. order) : 0.2632249E-04 (-0.6660539E-04)
number of electron 378.9999956 magnetization
augmentation part 18.6863226 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2469
2.2852 1.0144 1.0144 0.9601 0.9601
free energy = -0.630198432757E+03 energy without entropy= -0.630143100114E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 7) ---------------------------------------
eigenvalue-minimisations : 4146
total energy-change (2. order) : 0.6433973E-05 (-0.6778670E-05)
number of electron 378.9999956 magnetization
augmentation part 18.6863226 magnetization
free energy = -0.630198426323E+03 energy without entropy= -0.630143093284E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.7124 2 -84.9271 3 -86.7675 4 -86.1207 5 -86.4760
6 -86.3658 7 -86.1778 8 -86.6403 9 -86.5756 10 -86.5804
11 -87.0042 12 -86.4191 13 -86.5652 14 -85.8444 15 -86.9608
16 -86.5101 17 -86.2451 18 -86.8279 19 -85.9940 20 -86.6863
21 -85.8135 22 -87.0747 23 -86.6425 24 -86.6381 25 -86.3164
26 -73.0409 27 -73.1998 28 -72.9906 29 -72.6291 30 -72.5928
31 -72.5082 32 -73.0017 33 -72.7734 34 -73.0100 35 -72.8911
36 -72.7324 37 -72.5285 38 -72.5993 39 -73.0807 40 -72.5042
41 -72.7924 42 -72.8026 43 -72.1784 44 -72.6667 45 -72.6359
46 -72.6170 47 -72.7700 48 -72.9972 49 -73.1497 50 -72.1711
51 -72.7485 52 -72.9870 53 -72.6299 54 -72.5494 55 -72.7187
56 -73.0285 57 -49.9462 58 -50.2133 59 -50.0160 60 -49.9544
61 -50.8376 62 -49.8635 63 -50.2425 64 -64.8671 65 -65.0263
66 -64.6331 67 -64.6833 68 -65.4673 69 -64.5548 70 -65.0654
71 -64.7125 72 -29.1381 73 -35.7376 74 -36.0613 75 -35.6970
76 -36.2249 77 -35.5281 78 -34.4286 79 -34.5154 80 -34.0912
81 -34.4150 82 -34.0985 83 -34.4062 84 -34.4308 85 -34.3415
86 -34.4594 87 -34.3252 88 -34.2862 89 -33.7976 90 -34.1478
91 -34.2816 92 -35.2191 93 -35.2849 94 -35.5666
E-fermi : 4.1989 XC(G=0): -9.0487 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.3370 2.00000
2 -18.0807 2.00000
3 -17.9219 2.00000
4 -17.7712 2.00000
5 -17.7196 2.00000
6 -17.6568 2.00000
7 -17.5514 2.00000
8 -17.4051 2.00000
9 -17.2913 2.00000
10 -17.2381 2.00000
11 -17.1588 2.00000
12 -17.1243 2.00000
13 -17.0696 2.00000
14 -16.9572 2.00000
15 -16.8837 2.00000
16 -16.8405 2.00000
17 -16.7788 2.00000
18 -16.7301 2.00000
19 -16.7003 2.00000
20 -16.6729 2.00000
21 -16.5849 2.00000
22 -16.5469 2.00000
23 -16.5214 2.00000
24 -16.4573 2.00000
25 -16.4308 2.00000
26 -16.4090 2.00000
27 -16.3213 2.00000
28 -16.2839 2.00000
29 -16.2208 2.00000
30 -16.1724 2.00000
31 -15.8503 2.00000
32 -14.2006 2.00000
33 -13.5946 2.00000
34 -13.3549 2.00000
35 -13.0798 2.00000
36 -13.0331 2.00000
37 -12.8337 2.00000
38 -12.5880 2.00000
39 -12.5298 2.00000
40 -10.0640 2.00000
41 -9.9410 2.00000
42 -9.6538 2.00000
43 -9.4769 2.00000
44 -9.3024 2.00000
45 -9.1801 2.00000
46 -8.5205 2.00000
47 -7.6665 2.00000
48 -7.2563 2.00000
49 -7.0258 2.00000
50 -6.9726 2.00000
51 -6.8822 2.00000
52 -6.6347 2.00000
53 -6.5744 2.00000
54 -6.4789 2.00000
55 -6.3695 2.00000
56 -6.1990 2.00000
57 -6.1523 2.00000
58 -5.8542 2.00000
59 -5.7006 2.00000
60 -5.5890 2.00000
61 -5.4608 2.00000
62 -5.3784 2.00000
63 -5.2787 2.00000
64 -5.0183 2.00000
65 -4.8849 2.00000
66 -4.8694 2.00000
67 -4.8342 2.00000
68 -4.6860 2.00000
69 -4.6130 2.00000
70 -4.5519 2.00000
71 -4.5279 2.00000
72 -4.3821 2.00000
73 -4.2944 2.00000
74 -4.2507 2.00000
75 -4.2249 2.00000
76 -4.1814 2.00000
77 -4.0216 2.00000
78 -3.9330 2.00000
79 -3.8962 2.00000
80 -3.8802 2.00000
81 -3.8591 2.00000
82 -3.7512 2.00000
83 -3.7008 2.00000
84 -3.6303 2.00000
85 -3.5630 2.00000
86 -3.5212 2.00000
87 -3.4611 2.00000
88 -3.3816 2.00000
89 -3.3596 2.00000
90 -3.2678 2.00000
91 -3.1849 2.00000
92 -3.0914 2.00000
93 -3.0144 2.00000
94 -2.9839 2.00000
95 -2.8839 2.00000
96 -2.8607 2.00000
97 -2.7650 2.00000
98 -2.7575 2.00000
99 -2.7330 2.00000
100 -2.6567 2.00000
101 -2.6083 2.00000
102 -2.5329 2.00000
103 -2.4828 2.00000
104 -2.3829 2.00000
105 -2.3489 2.00000
106 -2.2603 2.00000
107 -2.2553 2.00000
108 -2.1982 2.00000
109 -2.1069 2.00000
110 -2.0447 2.00000
111 -1.9816 2.00000
112 -1.9530 2.00000
113 -1.8623 2.00000
114 -1.7854 2.00000
115 -1.7323 2.00000
116 -1.6852 2.00000
117 -1.6218 2.00000
118 -1.6097 2.00000
119 -1.5819 2.00000
120 -1.5488 2.00000
121 -1.5219 2.00000
122 -1.4858 2.00000
123 -1.4043 2.00000
124 -1.3145 2.00000
125 -1.2923 2.00000
126 -1.2800 2.00000
127 -1.2078 2.00000
128 -1.1843 2.00000
129 -1.1430 2.00000
130 -1.0908 2.00000
131 -1.0657 2.00000
132 -1.0094 2.00000
133 -0.9782 2.00000
134 -0.9220 2.00000
135 -0.8736 2.00000
136 -0.8348 2.00000
137 -0.8055 2.00000
138 -0.7698 2.00000
139 -0.7604 2.00000
140 -0.6886 2.00000
141 -0.6649 2.00000
142 -0.6397 2.00000
143 -0.5732 2.00000
144 -0.5239 2.00000
145 -0.5011 2.00000
146 -0.4616 2.00000
147 -0.4464 2.00000
148 -0.4034 2.00000
149 -0.4019 2.00000
150 -0.3758 2.00000
151 -0.3146 2.00000
152 -0.2413 2.00000
153 -0.2153 2.00000
154 -0.1216 2.00000
155 -0.1057 2.00000
156 -0.0828 2.00000
157 -0.0674 2.00000
158 -0.0235 2.00000
159 0.0536 2.00000
160 0.1272 2.00000
161 0.1783 2.00000
162 0.2058 2.00000
163 0.2753 2.00000
164 0.3184 2.00000
165 0.3478 2.00000
166 0.3946 2.00000
167 0.4265 2.00000
168 0.4747 2.00000
169 0.5192 2.00000
170 0.5650 2.00000
171 0.6441 2.00000
172 0.6982 2.00000
173 0.7342 2.00000
174 0.7816 2.00000
175 0.8868 2.00000
176 0.9169 2.00000
177 1.0078 2.00000
178 1.1413 2.00000
179 1.2098 2.00000
180 1.2562 2.00000
181 1.4114 2.00000
182 1.5785 2.00000
183 1.6914 2.00000
184 1.8006 2.00000
185 2.0055 2.00000
186 2.3073 2.00000
187 2.6325 2.00000
188 2.7841 2.00000
189 3.4425 2.00000
190 4.2045 0.95310
191 5.6236 -0.00000
192 5.9382 -0.00000
193 6.2735 -0.00000
194 6.5897 -0.00000
195 6.8776 -0.00000
196 7.0318 -0.00000
197 7.1062 -0.00000
198 7.3128 -0.00000
199 7.4343 -0.00000
200 7.6182 -0.00000
201 7.9164 -0.00000
202 8.0533 -0.00000
203 8.1205 -0.00000
204 8.2257 -0.00000
205 8.2954 -0.00000
206 8.3147 -0.00000
207 8.3430 -0.00000
208 8.5116 -0.00000
209 8.5640 -0.00000
210 8.6165 -0.00000
211 8.7085 -0.00000
212 8.7766 -0.00000
213 8.8164 -0.00000
214 8.8909 -0.00000
215 8.9029 -0.00000
216 9.0364 -0.00000
217 9.0707 -0.00000
218 9.1550 -0.00000
219 9.2358 -0.00000
220 9.2406 -0.00000
221 9.2816 -0.00000
222 9.3809 -0.00000
223 9.4226 -0.00000
224 9.5150 -0.00000
225 9.5657 0.00000
226 9.6279 0.00000
227 9.6906 0.00000
228 9.7858 0.00000
229 9.8486 0.00000
230 9.9134 0.00000
231 9.9878 0.00000
232 10.0656 0.00000
233 10.1162 0.00000
234 10.1458 0.00000
235 10.2371 0.00000
236 10.2460 0.00000
237 10.3271 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.3301 2.00000
2 -18.0825 2.00000
3 -17.9199 2.00000
4 -17.8326 2.00000
5 -17.7088 2.00000
6 -17.5958 2.00000
7 -17.5484 2.00000
8 -17.4082 2.00000
9 -17.3365 2.00000
10 -17.1993 2.00000
11 -17.1674 2.00000
12 -17.1024 2.00000
13 -17.0911 2.00000
14 -16.9414 2.00000
15 -16.8901 2.00000
16 -16.8644 2.00000
17 -16.7734 2.00000
18 -16.7256 2.00000
19 -16.6906 2.00000
20 -16.6609 2.00000
21 -16.5910 2.00000
22 -16.5836 2.00000
23 -16.4954 2.00000
24 -16.4847 2.00000
25 -16.4289 2.00000
26 -16.3821 2.00000
27 -16.3169 2.00000
28 -16.2893 2.00000
29 -16.2187 2.00000
30 -16.1738 2.00000
31 -15.8512 2.00000
32 -14.2005 2.00000
33 -13.5940 2.00000
34 -13.3544 2.00000
35 -13.0809 2.00000
36 -13.0356 2.00000
37 -12.8339 2.00000
38 -12.5888 2.00000
39 -12.5292 2.00000
40 -10.0659 2.00000
41 -9.9453 2.00000
42 -9.6434 2.00000
43 -9.4700 2.00000
44 -9.3078 2.00000
45 -9.1988 2.00000
46 -8.5008 2.00000
47 -7.6202 2.00000
48 -7.2276 2.00000
49 -7.0915 2.00000
50 -6.9873 2.00000
51 -6.8280 2.00000
52 -6.7179 2.00000
53 -6.5473 2.00000
54 -6.4626 2.00000
55 -6.3317 2.00000
56 -6.2453 2.00000
57 -6.1658 2.00000
58 -5.9228 2.00000
59 -5.6934 2.00000
60 -5.5943 2.00000
61 -5.4693 2.00000
62 -5.3464 2.00000
63 -5.2220 2.00000
64 -5.1024 2.00000
65 -4.9350 2.00000
66 -4.8747 2.00000
67 -4.8038 2.00000
68 -4.6656 2.00000
69 -4.6188 2.00000
70 -4.4983 2.00000
71 -4.4658 2.00000
72 -4.3640 2.00000
73 -4.3409 2.00000
74 -4.2400 2.00000
75 -4.2060 2.00000
76 -4.1161 2.00000
77 -4.0533 2.00000
78 -4.0167 2.00000
79 -3.9098 2.00000
80 -3.8168 2.00000
81 -3.7662 2.00000
82 -3.7477 2.00000
83 -3.7226 2.00000
84 -3.6296 2.00000
85 -3.5986 2.00000
86 -3.5227 2.00000
87 -3.4628 2.00000
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194 6.5706 -0.00000
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217 9.0988 -0.00000
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222 9.3255 -0.00000
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228 9.7176 0.00000
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230 9.9109 0.00000
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232 10.0587 0.00000
233 10.0798 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
18.798 26.229 0.008 0.018 -0.005 0.015 0.034 -0.009
26.229 36.603 0.011 0.025 -0.006 0.020 0.048 -0.012
0.008 0.011 4.230 -0.001 0.000 7.886 -0.001 0.000
0.018 0.025 -0.001 4.223 0.000 -0.001 7.873 0.001
-0.005 -0.006 0.000 0.000 4.229 0.000 0.001 7.884
0.015 0.020 7.886 -0.001 0.000 14.712 -0.002 0.001
0.034 0.048 -0.001 7.873 0.001 -0.002 14.688 0.001
-0.009 -0.012 0.000 0.001 7.884 0.001 0.001 14.707
total augmentation occupancy for first ion, spin component: 1
9.717 -4.970 0.330 2.985 -0.728 -0.146 -1.093 0.305
-4.970 2.900 -0.303 -2.183 0.526 0.120 0.701 -0.205
0.330 -0.303 3.740 1.319 1.983 -1.160 -0.466 -0.741
2.985 -2.183 1.319 4.671 -0.392 -0.473 -1.315 0.105
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-0.146 0.120 -1.160 -0.473 -0.741 0.378 0.162 0.275
-1.093 0.701 -0.466 -1.315 0.104 0.162 0.407 -0.026
0.305 -0.205 -0.741 0.105 -1.522 0.275 -0.026 0.508
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4198.15209 -4000.05559 -3659.65614 439.46790 -239.00471 282.66878
Hartree 2609.33283 2631.51970 2905.16690 58.95880 -190.65391 92.26306
E(xc) -1642.27011 -1641.72385 -1642.56632 0.32016 -0.15121 0.88973
Local -3672.07091 -3839.38443 -4479.51832 -467.48643 433.11896 -342.78455
n-local -106.00278 -103.52898 -99.46855 15.34359 0.67144 -2.23144
augment 91.09232 88.89169 87.04572 -3.29118 -0.86195 -0.94233
Kinetic 6447.39759 6391.30162 6413.82482 -54.76425 -6.61829 -37.89400
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 6.7045169 4.3978298 2.2057662 -11.4514115 -3.4996609 -8.0307615
in kB 10.2422871 6.7184312 3.3696821 -17.4939742 -5.3463259 -12.2683508
external PRESSURE = 6.7768001 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.147E+02 0.369E+02 0.286E+02 -.168E+02 -.406E+02 -.320E+02 0.211E+01 0.359E+01 0.340E+01 -.746E-03 -.328E-03 0.106E-02
0.363E+02 -.595E+02 -.303E+02 -.398E+02 0.652E+02 0.328E+02 0.351E+01 -.557E+01 -.243E+01 0.172E-03 -.142E-02 -.123E-02
0.235E+02 0.285E+02 0.551E+02 -.252E+02 -.322E+02 -.594E+02 0.168E+01 0.368E+01 0.430E+01 0.812E-04 0.596E-03 -.768E-04
-.431E+02 -.768E+00 -.100E+02 0.497E+02 0.128E+00 0.119E+02 -.679E+01 0.646E+00 -.197E+01 0.976E-03 0.669E-03 -.678E-03
-----------------------------------------------------------------------------------------------
0.229E+02 -.106E+03 -.206E+01 -.412E-12 -.533E-12 -.286E-12 -.228E+02 0.106E+03 0.204E+01 -.210E-01 0.712E-02 0.677E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.25296 6.42954 8.49202 0.184303 -0.062354 0.053320
7.90817 5.50078 8.21799 0.038181 -0.000644 0.001425
3.67380 4.48182 -0.03813 -0.005131 0.074081 -0.149789
2.07357 8.22260 2.63152 -0.073192 -0.054257 -0.075625
6.85554 8.38900 0.33237 -0.129631 -0.007079 -0.032749
6.21860 5.46545 6.66879 -0.144077 0.087111 -0.192200
2.20133 1.26212 5.13424 -0.119565 0.031749 -0.086025
5.33666 4.58562 2.69271 0.050019 0.074158 0.073721
5.41751 1.08129 9.45496 0.148848 -0.062397 -0.081766
0.16156 4.87504 5.46027 -0.186050 0.095750 0.108317
4.40744 0.05613 6.93706 0.014738 -0.032154 -0.067353
2.23528 2.48451 9.85511 -0.118541 -0.005341 0.001291
9.99563 1.14879 8.95993 -0.042927 -0.019709 0.018075
8.60110 8.82720 4.22245 0.030631 0.086887 0.060907
5.98808 1.73120 2.15665 -0.087758 0.030291 0.057887
9.92736 7.04806 0.67456 0.010365 -0.039713 -0.009963
8.79613 3.47984 7.47424 -0.063204 -0.036757 -0.035315
6.20142 2.51214 7.04547 -0.039954 -0.026063 0.191731
1.32273 2.02704 2.36697 -0.047662 0.002525 0.203035
5.85592 8.20585 5.44129 -0.036457 0.121986 -0.093628
0.24642 9.53731 6.50790 -0.000133 0.126473 0.051830
4.96975 9.06712 2.66902 -0.049027 -0.015453 0.133747
0.22660 6.96338 7.76126 -0.022615 0.017231 0.038380
8.32279 5.85614 3.19191 -0.058267 0.185048 0.052747
9.20495 1.21333 1.81979 0.091872 -0.133028 0.029269
5.90991 7.41312 9.56447 -0.061186 0.071927 0.082568
3.91746 5.71904 9.06960 -0.049829 -0.145285 0.202614
4.81099 4.66093 1.12032 0.073737 -0.050953 -0.103886
1.99604 1.01756 3.50667 0.026332 0.043679 0.059113
2.28138 1.61563 1.08240 0.039660 -0.054186 -0.013673
3.71030 3.00751 9.28227 0.173792 -0.035940 -0.061706
5.56347 3.93926 6.55685 -0.048062 -0.041999 -0.060795
6.08995 8.30308 1.78399 0.075578 -0.090357 -0.082465
6.26439 6.62325 5.48924 -0.061950 -0.028926 0.045948
4.19759 0.41402 8.52515 -0.029386 0.016242 0.105441
5.09316 1.60356 0.79611 -0.048918 0.039826 0.135262
8.23598 7.46762 3.42842 0.045891 -0.308264 -0.066697
6.15524 2.33595 8.66686 -0.079666 0.045230 -0.185142
5.40410 1.25840 6.38320 0.061269 0.137266 -0.035799
0.43023 6.58694 9.36524 -0.038649 -0.037838 -0.053447
1.42787 1.54210 8.79661 -0.065776 0.004669 -0.006808
5.45754 2.99040 3.05331 0.071656 -0.111226 -0.033967
8.74124 6.91209 7.61439 0.077792 -0.014797 0.013734
1.01994 7.92022 1.37159 -0.026977 -0.075880 -0.002969
7.75957 2.47279 6.60795 0.024269 0.120512 0.041394
9.23253 2.59248 8.79106 0.053682 0.088880 0.093241
6.82486 5.25392 2.87375 0.147383 -0.073637 -0.065034
4.83769 8.39230 4.16125 -0.001197 -0.105071 -0.041587
5.03689 8.67941 6.82357 0.087906 -0.104470 -0.049207
9.83792 8.57027 5.28418 -0.035455 -0.016381 -0.099035
3.48843 8.90172 1.97875 0.026384 -0.016022 -0.051700
5.59630 0.38905 2.99185 0.037169 0.133506 -0.095037
0.76352 5.89515 6.61526 0.019665 -0.000046 -0.037234
10.00220 3.54028 6.36842 0.074208 -0.034480 0.040232
8.96497 5.22571 4.58560 0.111328 0.023377 0.037781
9.65711 0.61775 0.33070 0.038194 0.024662 -0.000481
6.73431 9.97720 9.58525 0.038748 0.003780 -0.061874
9.28503 0.01618 3.18391 0.038827 -0.031640 0.058149
1.86361 4.22177 0.21279 -0.148058 0.216121 0.045539
9.25269 10.06612 7.82930 -0.009819 0.031509 0.006339
4.04610 5.53568 3.63305 -0.078442 0.018243 0.091275
7.21673 9.38572 5.26850 -0.149705 -0.060854 -0.016544
9.42992 5.57036 1.72201 0.086058 0.086685 -0.051420
8.55766 8.08410 0.42424 -0.009340 -0.064916 0.039351
3.17335 0.00873 5.78452 -0.102861 0.101063 0.022090
1.40425 4.48161 4.39270 0.013717 0.024497 -0.164249
1.17670 8.39629 7.42142 -0.034892 -0.092752 0.081418
7.66654 1.99792 1.73141 -0.089676 0.122047 -0.022659
0.71550 0.91775 5.88583 0.273233 0.015639 -0.019436
3.00232 2.79422 5.33938 0.222425 -0.131192 0.137059
3.69157 5.24014 5.04051 0.091970 -0.213283 -0.094082
2.70087 4.12501 4.97687 -0.071074 0.101949 -0.086958
8.96622 9.01627 0.25212 0.032295 0.080635 0.005685
3.16395 9.31296 5.22861 0.048432 -0.094359 -0.034051
2.04703 8.08499 6.97903 -0.034340 0.042056 0.073913
7.69031 2.76807 1.04370 -0.034147 -0.089211 0.079756
0.03319 1.66891 5.98431 -0.052292 0.099095 0.039280
6.88047 9.61372 8.55494 0.027840 0.055912 0.030431
9.39573 0.75348 4.00978 0.069755 0.002097 0.039841
1.39677 4.82999 9.58784 -0.059761 0.010644 0.099333
8.38011 0.44116 7.44710 -0.025248 0.065302 -0.039595
4.45182 6.55187 3.59689 -0.050452 -0.033925 -0.053009
7.61081 9.55926 6.27107 0.034655 -0.027834 0.000404
0.18043 5.12477 2.14444 0.019650 0.012627 0.013011
7.61172 0.42670 9.82615 -0.066911 -0.054962 -0.055494
0.16262 9.79544 3.10600 0.043490 0.039779 -0.069344
1.37283 4.42128 1.16365 0.061939 -0.096969 -0.020754
8.90502 9.19230 8.38508 -0.021507 -0.005701 0.055507
3.13609 5.55737 2.99400 0.006032 -0.025014 -0.089387
6.77112 0.16258 4.91919 0.045161 -0.056391 -0.010835
8.99499 4.83017 1.03402 -0.030828 -0.064848 -0.000484
3.16591 6.05585 5.37197 -0.025960 0.146324 -0.002624
1.10267 3.79691 3.65251 0.023913 0.018629 0.055721
3.98008 2.68202 5.62771 -0.146437 0.006860 -0.043226
-----------------------------------------------------------------------------------
total drift: 0.046641 0.005249 -0.012803
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -630.1984263229 eV
energy without entropy= -630.1430932840 energy(sigma->0) = -630.17998198
d Force = 0.1252946E-01[ 0.208E-02, 0.230E-01] d Energy = 0.1269190E-01-0.162E-03
d Force = 0.4563224E+00[ 0.584E+00, 0.328E+00] d Ewald = 0.4563584E+00-0.360E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.3204969E-02 (-0.1162087E+01)
number of electron 378.9999973 magnetization
augmentation part 18.6845575 magnetization
free energy = -0.630201637726E+03 energy without entropy= -0.630146283947E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 2) ---------------------------------------
eigenvalue-minimisations : 4344
total energy-change (2. order) :-0.2243204E-01 (-0.2523990E-01)
number of electron 378.9999972 magnetization
augmentation part 18.6872457 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8356
0.8356
free energy = -0.630224069766E+03 energy without entropy= -0.630168717764E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 3) ---------------------------------------
eigenvalue-minimisations : 4479
total energy-change (2. order) : 0.1425407E-02 (-0.4450374E-03)
number of electron 378.9999972 magnetization
augmentation part 18.6863743 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4550
1.0176 1.8923
free energy = -0.630222644358E+03 energy without entropy= -0.630167290552E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 4) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.6444197E-03 (-0.4208168E-03)
number of electron 378.9999972 magnetization
augmentation part 18.6848896 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2808
2.1172 0.9445 0.7807
free energy = -0.630221999939E+03 energy without entropy= -0.630166643486E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 5) ---------------------------------------
eigenvalue-minimisations : 4407
total energy-change (2. order) :-0.2541982E-04 (-0.9706471E-04)
number of electron 378.9999972 magnetization
augmentation part 18.6852145 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2739
2.3278 0.8614 0.9533 0.9533
free energy = -0.630222025358E+03 energy without entropy= -0.630166669925E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 6) ---------------------------------------
eigenvalue-minimisations : 4353
total energy-change (2. order) : 0.1258617E-04 (-0.3770188E-04)
number of electron 378.9999972 magnetization
augmentation part 18.6854932 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2572
2.3145 1.0138 1.0138 0.9720 0.9720
free energy = -0.630222012772E+03 energy without entropy= -0.630166658398E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 7) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.4566024E-05 (-0.3672235E-05)
number of electron 378.9999972 magnetization
augmentation part 18.6854932 magnetization
free energy = -0.630222008206E+03 energy without entropy= -0.630166653710E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.7018 2 -84.9398 3 -86.7450 4 -86.1302 5 -86.4719
6 -86.3574 7 -86.1666 8 -86.6451 9 -86.5819 10 -86.5825
11 -87.0094 12 -86.4061 13 -86.5695 14 -85.8629 15 -86.9447
16 -86.5032 17 -86.2585 18 -86.8284 19 -85.9964 20 -86.6909
21 -85.8177 22 -87.0870 23 -86.6376 24 -86.6324 25 -86.3194
26 -73.0354 27 -73.1903 28 -72.9707 29 -72.6232 30 -72.5837
31 -72.4824 32 -73.0000 33 -72.7776 34 -73.0199 35 -72.8777
36 -72.7251 37 -72.5421 38 -72.6135 39 -73.0817 40 -72.4916
41 -72.7842 42 -72.8045 43 -72.1892 44 -72.6574 45 -72.6439
46 -72.6199 47 -72.7906 48 -73.0110 49 -73.1485 50 -72.1792
51 -72.7518 52 -72.9912 53 -72.6406 54 -72.5545 55 -72.7303
56 -73.0323 57 -49.9538 58 -50.2221 59 -50.0043 60 -49.9633
61 -50.8480 62 -49.8806 63 -50.2336 64 -64.8597 65 -65.0269
66 -64.6347 67 -64.6756 68 -65.4513 69 -64.5569 70 -65.0477
71 -64.7322 72 -29.1400 73 -35.7188 74 -36.0446 75 -35.6890
76 -36.2220 77 -35.4995 78 -34.4407 79 -34.5335 80 -34.0776
81 -34.4227 82 -34.1184 83 -34.4083 84 -34.4237 85 -34.3551
86 -34.4755 87 -34.3159 88 -34.2931 89 -33.8225 90 -34.1601
91 -34.2684 92 -35.1854 93 -35.3122 94 -35.5809
E-fermi : 4.1972 XC(G=0): -9.0485 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.3378 2.00000
2 -18.0863 2.00000
3 -17.9159 2.00000
4 -17.7694 2.00000
5 -17.7217 2.00000
6 -17.6572 2.00000
7 -17.5570 2.00000
8 -17.4060 2.00000
9 -17.2903 2.00000
10 -17.2428 2.00000
11 -17.1582 2.00000
12 -17.1228 2.00000
13 -17.0695 2.00000
14 -16.9554 2.00000
15 -16.8810 2.00000
16 -16.8419 2.00000
17 -16.7793 2.00000
18 -16.7301 2.00000
19 -16.7021 2.00000
20 -16.6654 2.00000
21 -16.5921 2.00000
22 -16.5389 2.00000
23 -16.5172 2.00000
24 -16.4620 2.00000
25 -16.4239 2.00000
26 -16.4157 2.00000
27 -16.3267 2.00000
28 -16.2823 2.00000
29 -16.2325 2.00000
30 -16.1724 2.00000
31 -15.8558 2.00000
32 -14.1995 2.00000
33 -13.5898 2.00000
34 -13.3335 2.00000
35 -13.0720 2.00000
36 -13.0163 2.00000
37 -12.8247 2.00000
38 -12.5856 2.00000
39 -12.5224 2.00000
40 -10.0788 2.00000
41 -9.9503 2.00000
42 -9.6428 2.00000
43 -9.4884 2.00000
44 -9.2960 2.00000
45 -9.1817 2.00000
46 -8.5375 2.00000
47 -7.6672 2.00000
48 -7.2597 2.00000
49 -7.0307 2.00000
50 -6.9732 2.00000
51 -6.8795 2.00000
52 -6.6340 2.00000
53 -6.5736 2.00000
54 -6.4758 2.00000
55 -6.3708 2.00000
56 -6.1968 2.00000
57 -6.1491 2.00000
58 -5.8574 2.00000
59 -5.6997 2.00000
60 -5.5896 2.00000
61 -5.4620 2.00000
62 -5.3751 2.00000
63 -5.2801 2.00000
64 -5.0187 2.00000
65 -4.8855 2.00000
66 -4.8672 2.00000
67 -4.8345 2.00000
68 -4.6898 2.00000
69 -4.6176 2.00000
70 -4.5537 2.00000
71 -4.5264 2.00000
72 -4.3822 2.00000
73 -4.2948 2.00000
74 -4.2475 2.00000
75 -4.2272 2.00000
76 -4.1784 2.00000
77 -4.0195 2.00000
78 -3.9322 2.00000
79 -3.8971 2.00000
80 -3.8768 2.00000
81 -3.8558 2.00000
82 -3.7434 2.00000
83 -3.6981 2.00000
84 -3.6272 2.00000
85 -3.5614 2.00000
86 -3.5169 2.00000
87 -3.4619 2.00000
88 -3.3794 2.00000
89 -3.3592 2.00000
90 -3.2638 2.00000
91 -3.1793 2.00000
92 -3.0924 2.00000
93 -3.0121 2.00000
94 -2.9839 2.00000
95 -2.8804 2.00000
96 -2.8612 2.00000
97 -2.7669 2.00000
98 -2.7557 2.00000
99 -2.7340 2.00000
100 -2.6547 2.00000
101 -2.6048 2.00000
102 -2.5374 2.00000
103 -2.4871 2.00000
104 -2.3844 2.00000
105 -2.3482 2.00000
106 -2.2597 2.00000
107 -2.2581 2.00000
108 -2.1976 2.00000
109 -2.1062 2.00000
110 -2.0455 2.00000
111 -1.9816 2.00000
112 -1.9576 2.00000
113 -1.8621 2.00000
114 -1.7883 2.00000
115 -1.7317 2.00000
116 -1.6839 2.00000
117 -1.6241 2.00000
118 -1.6108 2.00000
119 -1.5867 2.00000
120 -1.5481 2.00000
121 -1.5225 2.00000
122 -1.4857 2.00000
123 -1.4068 2.00000
124 -1.3195 2.00000
125 -1.2948 2.00000
126 -1.2803 2.00000
127 -1.2112 2.00000
128 -1.1820 2.00000
129 -1.1427 2.00000
130 -1.0922 2.00000
131 -1.0713 2.00000
132 -1.0123 2.00000
133 -0.9813 2.00000
134 -0.9205 2.00000
135 -0.8779 2.00000
136 -0.8332 2.00000
137 -0.8053 2.00000
138 -0.7693 2.00000
139 -0.7625 2.00000
140 -0.6906 2.00000
141 -0.6657 2.00000
142 -0.6418 2.00000
143 -0.5755 2.00000
144 -0.5237 2.00000
145 -0.5037 2.00000
146 -0.4646 2.00000
147 -0.4472 2.00000
148 -0.4045 2.00000
149 -0.4028 2.00000
150 -0.3728 2.00000
151 -0.3174 2.00000
152 -0.2440 2.00000
153 -0.2151 2.00000
154 -0.1206 2.00000
155 -0.1070 2.00000
156 -0.0840 2.00000
157 -0.0698 2.00000
158 -0.0263 2.00000
159 0.0553 2.00000
160 0.1190 2.00000
161 0.1740 2.00000
162 0.2052 2.00000
163 0.2737 2.00000
164 0.3204 2.00000
165 0.3443 2.00000
166 0.3948 2.00000
167 0.4282 2.00000
168 0.4714 2.00000
169 0.5155 2.00000
170 0.5580 2.00000
171 0.6440 2.00000
172 0.7024 2.00000
173 0.7297 2.00000
174 0.7759 2.00000
175 0.8966 2.00000
176 0.9224 2.00000
177 1.0091 2.00000
178 1.1435 2.00000
179 1.2171 2.00000
180 1.2547 2.00000
181 1.4076 2.00000
182 1.5859 2.00000
183 1.6928 2.00000
184 1.8079 2.00000
185 2.0049 2.00000
186 2.2957 2.00000
187 2.6069 2.00000
188 2.8016 2.00000
189 3.4298 2.00000
190 4.2026 0.95377
191 5.6321 -0.00000
192 5.9243 -0.00000
193 6.2963 -0.00000
194 6.5770 -0.00000
195 6.8661 -0.00000
196 7.0255 -0.00000
197 7.1061 -0.00000
198 7.3094 -0.00000
199 7.4334 -0.00000
200 7.6197 -0.00000
201 7.9156 -0.00000
202 8.0493 -0.00000
203 8.1242 -0.00000
204 8.2287 -0.00000
205 8.2965 -0.00000
206 8.3163 -0.00000
207 8.3463 -0.00000
208 8.5169 -0.00000
209 8.5628 -0.00000
210 8.6205 -0.00000
211 8.7048 -0.00000
212 8.7791 -0.00000
213 8.8162 -0.00000
214 8.8890 -0.00000
215 8.9029 -0.00000
216 9.0474 -0.00000
217 9.0688 -0.00000
218 9.1538 -0.00000
219 9.2358 -0.00000
220 9.2412 -0.00000
221 9.2819 -0.00000
222 9.3757 -0.00000
223 9.4241 -0.00000
224 9.5130 -0.00000
225 9.5623 0.00000
226 9.6306 0.00000
227 9.6905 0.00000
228 9.7825 0.00000
229 9.8426 0.00000
230 9.9115 0.00000
231 9.9830 0.00000
232 10.0637 0.00000
233 10.1161 0.00000
234 10.1507 0.00000
235 10.2393 0.00000
236 10.2515 0.00000
237 10.3275 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.3311 2.00000
2 -18.0876 2.00000
3 -17.9128 2.00000
4 -17.8324 2.00000
5 -17.7098 2.00000
6 -17.6014 2.00000
7 -17.5508 2.00000
8 -17.4079 2.00000
9 -17.3360 2.00000
10 -17.2026 2.00000
11 -17.1686 2.00000
12 -17.1023 2.00000
13 -17.0887 2.00000
14 -16.9388 2.00000
15 -16.8879 2.00000
16 -16.8654 2.00000
17 -16.7760 2.00000
18 -16.7268 2.00000
19 -16.6911 2.00000
20 -16.6524 2.00000
21 -16.5931 2.00000
22 -16.5782 2.00000
23 -16.4975 2.00000
24 -16.4834 2.00000
25 -16.4293 2.00000
26 -16.3846 2.00000
27 -16.3207 2.00000
28 -16.2886 2.00000
29 -16.2303 2.00000
30 -16.1733 2.00000
31 -15.8568 2.00000
32 -14.1993 2.00000
33 -13.5892 2.00000
34 -13.3330 2.00000
35 -13.0733 2.00000
36 -13.0187 2.00000
37 -12.8249 2.00000
38 -12.5863 2.00000
39 -12.5217 2.00000
40 -10.0807 2.00000
41 -9.9544 2.00000
42 -9.6330 2.00000
43 -9.4820 2.00000
44 -9.2966 2.00000
45 -9.2049 2.00000
46 -8.5174 2.00000
47 -7.6215 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.797 26.228 0.007 0.018 -0.004 0.014 0.034 -0.008
26.228 36.600 0.010 0.025 -0.006 0.020 0.048 -0.012
0.007 0.010 4.230 -0.000 0.000 7.886 -0.001 0.000
0.018 0.025 -0.000 4.223 0.000 -0.001 7.873 0.000
-0.004 -0.006 0.000 0.000 4.229 0.000 0.000 7.883
0.014 0.020 7.886 -0.001 0.000 14.711 -0.002 0.001
0.034 0.048 -0.001 7.873 0.000 -0.002 14.688 0.001
-0.008 -0.012 0.000 0.000 7.883 0.001 0.001 14.706
total augmentation occupancy for first ion, spin component: 1
9.707 -4.962 0.332 2.950 -0.740 -0.148 -1.081 0.310
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0.332 -0.301 3.760 1.340 1.960 -1.167 -0.475 -0.733
2.950 -2.161 1.340 4.685 -0.391 -0.483 -1.319 0.106
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0.310 -0.208 -0.733 0.106 -1.507 0.272 -0.027 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 -4208.48476 -3995.96137 -3654.17642 443.56878 -241.42333 279.68497
Hartree 2601.64709 2634.68260 2908.80934 60.69576 -191.21090 90.45136
E(xc) -1642.24785 -1641.71515 -1642.55817 0.31876 -0.14779 0.88526
Local -3654.15889 -3846.76314 -4488.59331 -472.97038 435.67539 -338.03090
n-local -106.12044 -103.36111 -99.39519 15.40454 0.55316 -2.28016
augment 91.10074 88.89780 87.04719 -3.29884 -0.84718 -0.92899
Kinetic 6447.28572 6391.14790 6413.80337 -54.91733 -6.28582 -37.61214
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 6.3992753 4.3051953 2.3144864 -11.1987042 -3.6864759 -7.8305940
in kB 9.7759788 6.5769163 3.5357708 -17.1079209 -5.6317175 -11.9625609
external PRESSURE = 6.6295553 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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-.295E+02 -.194E+02 -.987E+01 0.338E+02 0.224E+02 0.110E+02 -.437E+01 -.306E+01 -.120E+01 -.348E-04 -.246E-03 -.480E-04
-.382E+02 0.169E+02 0.859E+01 0.431E+02 -.186E+02 -.894E+01 -.485E+01 0.177E+01 0.279E+00 -.578E-03 -.303E-03 0.558E-03
0.219E+02 -.149E+02 -.408E+02 -.243E+02 0.158E+02 0.456E+02 0.243E+01 -.998E+00 -.483E+01 0.913E-04 0.526E-03 0.110E-02
0.116E+02 0.333E+02 -.188E+02 -.135E+02 -.378E+02 0.216E+02 0.182E+01 0.445E+01 -.276E+01 -.716E-03 -.217E-04 -.457E-03
0.479E+02 -.109E+02 0.372E+02 -.523E+02 0.110E+02 -.403E+02 0.435E+01 -.108E+00 0.296E+01 0.941E-04 0.423E-03 0.473E-03
-.672E+00 -.456E+02 0.161E+02 -.152E+01 0.503E+02 -.178E+02 0.224E+01 -.479E+01 0.173E+01 0.115E-03 -.939E-04 -.207E-03
0.145E+02 0.369E+02 0.285E+02 -.166E+02 -.406E+02 -.318E+02 0.208E+01 0.361E+01 0.338E+01 -.400E-03 0.460E-03 0.675E-03
0.365E+02 -.594E+02 -.294E+02 -.400E+02 0.649E+02 0.316E+02 0.352E+01 -.550E+01 -.230E+01 -.109E-03 0.464E-03 -.877E-03
0.235E+02 0.285E+02 0.553E+02 -.252E+02 -.322E+02 -.596E+02 0.169E+01 0.370E+01 0.436E+01 -.564E-04 0.337E-03 0.425E-03
-.431E+02 -.754E+00 -.103E+02 0.499E+02 0.104E+00 0.122E+02 -.686E+01 0.650E+00 -.201E+01 0.223E-03 -.229E-03 -.625E-03
-----------------------------------------------------------------------------------------------
0.215E+02 -.105E+03 -.244E+01 -.135E-12 0.150E-12 0.941E-13 -.215E+02 0.105E+03 0.242E+01 0.142E-01 -.281E-01 -.293E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.26521 6.42271 8.49230 0.144171 -0.074325 0.100398
7.90288 5.50596 8.21126 0.029018 -0.025023 -0.026140
3.67815 4.48229 -0.03910 0.000810 -0.059324 -0.086412
2.07080 8.22200 2.62786 -0.077567 -0.054749 -0.132509
6.85214 8.39001 0.33367 -0.068236 -0.059113 -0.031395
6.21161 5.46766 6.66132 -0.108737 0.044032 -0.178420
2.20353 1.26352 5.13849 -0.069845 0.106224 -0.097307
5.34074 4.58608 2.69550 0.010358 0.024760 0.005354
5.41875 1.07968 9.45582 0.064295 -0.024410 -0.034860
0.16209 4.87511 5.46106 -0.125224 0.030716 0.093714
4.40935 0.05445 6.93699 0.024823 -0.026838 -0.017660
2.23345 2.48717 9.85879 -0.086120 0.039031 0.023291
9.99087 1.15298 8.96296 0.004001 -0.017084 -0.006509
8.60356 8.82538 4.22248 0.017336 0.020895 0.030228
5.98225 1.73028 2.15983 0.006593 0.039706 0.012591
9.92328 7.04347 0.67308 0.045782 -0.019251 -0.064004
8.79625 3.48213 7.47643 -0.038638 -0.007272 0.019958
6.20060 2.51272 7.04767 0.001795 0.010512 0.104392
1.31669 2.02689 2.37267 0.014556 -0.023584 0.173558
5.85394 8.20432 5.43711 -0.050061 0.118534 -0.101602
0.24514 9.54149 6.50986 0.056897 0.083032 0.062766
4.96523 9.06757 2.66942 -0.020003 -0.023060 0.083192
0.22328 6.96474 7.75830 0.008766 0.038562 0.074988
8.32468 5.85327 3.19491 0.043762 0.091100 -0.034210
9.20453 1.21168 1.82219 -0.007317 -0.096949 0.002191
5.90374 7.41196 9.57121 -0.066957 0.091732 0.073722
3.92708 5.70559 9.06092 -0.001881 -0.040067 0.136113
4.81364 4.66345 1.12229 0.086678 -0.057946 -0.103921
1.99712 1.02066 3.51240 0.000407 0.053138 -0.015999
2.27561 1.61728 1.08636 0.021376 -0.026001 0.000049
3.71101 3.00288 9.28508 0.145091 -0.011462 -0.023466
5.56177 3.93835 6.55580 -0.058624 -0.029512 -0.064114
6.09266 8.30461 1.78771 0.005778 -0.048706 -0.017737
6.26561 6.62275 5.48178 -0.067007 -0.005925 0.002999
4.19755 0.41071 8.52711 0.004134 0.010523 0.053508
5.09176 1.60230 0.79864 -0.056517 0.009826 0.025108
8.24696 7.46149 3.42590 0.034742 -0.111312 0.015849
6.15320 2.33536 8.66581 -0.063567 0.031608 -0.095813
5.40549 1.25921 6.38463 0.045261 0.079751 -0.043860
0.42410 6.58246 9.36072 -0.047046 -0.040003 -0.013199
1.42439 1.54758 8.80076 -0.128961 -0.026143 -0.035510
5.45394 2.98894 3.05406 0.060022 -0.021123 0.007133
8.73828 6.91659 7.61273 0.050886 -0.013793 -0.004626
1.02053 7.91491 1.36435 -0.014305 -0.065708 0.040808
7.75992 2.47902 6.60813 -0.009873 0.099724 0.055355
9.22682 2.59725 8.79954 0.046621 0.103266 0.034843
6.82976 5.25027 2.87586 0.092947 -0.089299 -0.062562
4.83080 8.39043 4.16029 0.008131 -0.092415 -0.041688
5.03939 8.67665 6.82074 0.057009 -0.049926 -0.025833
9.84000 8.57252 5.28585 -0.057644 -0.017443 -0.102113
3.48558 8.90362 1.97344 0.037383 -0.035793 -0.017419
5.58876 0.39043 2.99440 0.029173 0.069326 -0.061525
0.76182 5.89929 6.61151 0.024685 0.000681 -0.042624
10.00627 3.54165 6.37380 0.047652 -0.030127 0.069182
8.96718 5.22030 4.58661 0.061625 0.038072 0.026519
9.65375 0.61768 0.33157 0.038563 0.019755 0.014261
6.73371 9.97537 9.58537 0.025216 0.030093 -0.079491
9.28795 0.01253 3.18333 0.022739 -0.044125 0.040978
1.86776 4.22823 0.21656 -0.109406 0.163683 0.061748
9.24941 10.07162 7.82764 -0.003145 0.043631 0.035553
4.04771 5.53650 3.62916 -0.060389 -0.025164 0.103583
7.21515 9.38276 5.26500 -0.099567 -0.052500 0.001129
9.43187 5.56665 1.72180 0.041939 0.059753 -0.041780
8.55544 8.08256 0.42318 -0.008038 -0.028359 0.032711
3.17324 0.00940 5.78676 -0.069240 -0.004614 0.002564
1.40353 4.47559 4.39222 0.039940 0.120384 -0.068810
1.17462 8.39840 7.42570 -0.076541 -0.055259 0.060390
7.66244 1.99684 1.73415 -0.026192 0.037514 0.032762
0.71762 0.92017 5.88688 0.142630 0.106702 0.025159
3.01062 2.79518 5.34025 0.028326 -0.053203 0.076898
3.68873 5.24406 5.03751 0.051869 0.002175 -0.084395
2.70290 4.12675 4.97413 -0.068468 -0.044792 -0.047559
8.96630 9.01476 0.24949 0.011987 0.034740 0.015469
3.16653 9.31320 5.22802 0.042214 -0.027071 0.004613
2.04819 8.09042 6.98760 -0.035097 0.040785 0.073374
7.68887 2.76788 1.04951 -0.041603 -0.056063 0.049116
0.03263 1.67338 5.98412 0.038820 0.009558 0.027884
6.87698 9.61152 8.55485 0.030899 0.051227 0.028914
9.40277 0.74935 4.00771 0.070061 0.015658 0.070370
1.40022 4.84338 9.59778 -0.079172 0.002355 0.110125
8.37697 0.44566 7.44434 -0.030923 0.067706 -0.042246
4.45019 6.55309 3.58372 -0.046213 -0.020477 -0.012942
7.60993 9.55410 6.26932 0.014735 -0.039920 -0.036173
0.18628 5.12814 2.14239 0.022706 0.009010 0.021607
7.61128 0.42441 9.82425 -0.050225 -0.050775 -0.046366
0.16455 9.79090 3.10171 0.055517 0.031699 -0.070003
1.38774 4.41896 1.17527 0.054102 -0.079093 -0.037751
8.90264 9.19828 8.38432 -0.028097 -0.013252 0.056126
3.14286 5.55207 2.98487 -0.033791 -0.035765 -0.089343
6.77294 0.16201 4.91799 0.042540 -0.056169 -0.016194
9.00190 4.82091 1.03547 -0.024769 -0.047078 0.018583
3.15269 6.06328 5.35640 0.053131 0.014417 -0.022983
1.10399 3.79541 3.65104 -0.009146 -0.037989 0.002817
3.98456 2.68426 5.63058 -0.036342 -0.000238 -0.015468
-----------------------------------------------------------------------------------
total drift: 0.064338 0.007223 -0.023355
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -630.2220082063 eV
energy without entropy= -630.1666537099 energy(sigma->0) = -630.20355671
d Force = 0.2357987E-01[ 0.174E-01, 0.297E-01] d Energy = 0.2358188E-01-0.201E-05
d Force = 0.7586591E+00[ 0.831E+00, 0.687E+00] d Ewald = 0.7586718E+00-0.127E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.023582 1 .order -0.023580 -0.029725 -0.017435
(g-gl).g = 0.896E-01 g.g = 0.890E-01 gl.gl = 0.705E-01
g(Force) = 0.890E-01 g(Stress)= 0.000E+00 ortho = 0.391E-02
gamma = 1.26973
trial = 0.31622
opt step = 0.76480 (harmonic = 0.76480) maximal distance =0.03605840
next E = -630.234373 (d E = -0.03595)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.2808338E-01 (-0.2338143E+01)
number of electron 379.0000010 magnetization
augmentation part 18.6820373 magnetization
free energy = -0.630193929388E+03 energy without entropy= -0.630138546624E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 2) ---------------------------------------
eigenvalue-minimisations : 4335
total energy-change (2. order) :-0.4512933E-01 (-0.5091673E-01)
number of electron 379.0000010 magnetization
augmentation part 18.6872744 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8340
0.8340
free energy = -0.630239058723E+03 energy without entropy= -0.630183678561E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 3) ---------------------------------------
eigenvalue-minimisations : 4479
total energy-change (2. order) : 0.2890128E-02 (-0.9088117E-03)
number of electron 379.0000010 magnetization
augmentation part 18.6852579 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4474
1.0184 1.8765
free energy = -0.630236168594E+03 energy without entropy= -0.630180786414E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 4) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.1317076E-02 (-0.8475689E-03)
number of electron 379.0000010 magnetization
augmentation part 18.6824066 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2798
2.1135 0.9411 0.7846
free energy = -0.630234851519E+03 energy without entropy= -0.630179465842E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 5) ---------------------------------------
eigenvalue-minimisations : 4407
total energy-change (2. order) :-0.5025687E-04 (-0.1958418E-03)
number of electron 379.0000010 magnetization
augmentation part 18.6830021 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2732
2.3282 0.8612 0.9517 0.9517
free energy = -0.630234901775E+03 energy without entropy= -0.630179517511E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 6) ---------------------------------------
eigenvalue-minimisations : 4362
total energy-change (2. order) : 0.2546769E-04 (-0.7531853E-04)
number of electron 379.0000010 magnetization
augmentation part 18.6834859 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2576
2.3139 1.0132 1.0132 0.9739 0.9739
free energy = -0.630234876308E+03 energy without entropy= -0.630179493550E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 7) ---------------------------------------
eigenvalue-minimisations : 4236
total energy-change (2. order) : 0.8799900E-05 (-0.7798069E-05)
number of electron 379.0000010 magnetization
augmentation part 18.6834859 magnetization
free energy = -0.630234867508E+03 energy without entropy= -0.630179484555E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.6853 2 -84.9597 3 -86.7121 4 -86.1442 5 -86.4659
6 -86.3458 7 -86.1518 8 -86.6502 9 -86.5902 10 -86.5859
11 -87.0173 12 -86.3871 13 -86.5766 14 -85.8900 15 -86.9208
16 -86.4940 17 -86.2786 18 -86.8294 19 -85.9993 20 -86.6988
21 -85.8251 22 -87.1046 23 -86.6324 24 -86.6240 25 -86.3235
26 -73.0251 27 -73.1747 28 -72.9414 29 -72.6144 30 -72.5701
31 -72.4444 32 -72.9974 33 -72.7834 34 -73.0348 35 -72.8590
36 -72.7139 37 -72.5612 38 -72.6329 39 -73.0832 40 -72.4742
41 -72.7720 42 -72.8056 43 -72.2063 44 -72.6442 45 -72.6556
46 -72.6254 47 -72.8188 48 -73.0310 49 -73.1477 50 -72.1917
51 -72.7569 52 -72.9971 53 -72.6565 54 -72.5625 55 -72.7468
56 -73.0376 57 -49.9648 58 -50.2349 59 -49.9883 60 -49.9768
61 -50.8621 62 -49.9058 63 -50.2208 64 -64.8495 65 -65.0286
66 -64.6370 67 -64.6663 68 -65.4282 69 -64.5605 70 -65.0231
71 -64.7603 72 -29.1430 73 -35.6927 74 -36.0221 75 -35.6794
76 -36.2169 77 -35.4611 78 -34.4580 79 -34.5600 80 -34.0572
81 -34.4353 82 -34.1448 83 -34.4132 84 -34.4116 85 -34.3750
86 -34.4989 87 -34.2990 88 -34.3048 89 -33.8559 90 -34.1794
91 -34.2477 92 -35.1344 93 -35.3510 94 -35.6024
E-fermi : 4.1953 XC(G=0): -9.0483 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.3394 2.00000
2 -18.0944 2.00000
3 -17.9073 2.00000
4 -17.7674 2.00000
5 -17.7230 2.00000
6 -17.6594 2.00000
7 -17.5630 2.00000
8 -17.4075 2.00000
9 -17.2921 2.00000
10 -17.2453 2.00000
11 -17.1575 2.00000
12 -17.1212 2.00000
13 -17.0684 2.00000
14 -16.9535 2.00000
15 -16.8765 2.00000
16 -16.8450 2.00000
17 -16.7809 2.00000
18 -16.7324 2.00000
19 -16.7015 2.00000
20 -16.6530 2.00000
21 -16.6027 2.00000
22 -16.5296 2.00000
23 -16.5078 2.00000
24 -16.4689 2.00000
25 -16.4352 2.00000
26 -16.3995 2.00000
27 -16.3331 2.00000
28 -16.2789 2.00000
29 -16.2485 2.00000
30 -16.1732 2.00000
31 -15.8634 2.00000
32 -14.1969 2.00000
33 -13.5837 2.00000
34 -13.3024 2.00000
35 -13.0612 2.00000
36 -12.9927 2.00000
37 -12.8132 2.00000
38 -12.5815 2.00000
39 -12.5128 2.00000
40 -10.1007 2.00000
41 -9.9644 2.00000
42 -9.6257 2.00000
43 -9.5057 2.00000
44 -9.2904 2.00000
45 -9.1797 2.00000
46 -8.5600 2.00000
47 -7.6674 2.00000
48 -7.2652 2.00000
49 -7.0373 2.00000
50 -6.9727 2.00000
51 -6.8753 2.00000
52 -6.6340 2.00000
53 -6.5722 2.00000
54 -6.4711 2.00000
55 -6.3722 2.00000
56 -6.1938 2.00000
57 -6.1436 2.00000
58 -5.8622 2.00000
59 -5.6992 2.00000
60 -5.5909 2.00000
61 -5.4623 2.00000
62 -5.3702 2.00000
63 -5.2817 2.00000
64 -5.0197 2.00000
65 -4.8862 2.00000
66 -4.8648 2.00000
67 -4.8348 2.00000
68 -4.6950 2.00000
69 -4.6232 2.00000
70 -4.5561 2.00000
71 -4.5241 2.00000
72 -4.3822 2.00000
73 -4.2961 2.00000
74 -4.2425 2.00000
75 -4.2304 2.00000
76 -4.1739 2.00000
77 -4.0169 2.00000
78 -3.9314 2.00000
79 -3.8972 2.00000
80 -3.8718 2.00000
81 -3.8510 2.00000
82 -3.7325 2.00000
83 -3.6936 2.00000
84 -3.6242 2.00000
85 -3.5588 2.00000
86 -3.5105 2.00000
87 -3.4628 2.00000
88 -3.3752 2.00000
89 -3.3578 2.00000
90 -3.2599 2.00000
91 -3.1694 2.00000
92 -3.0932 2.00000
93 -3.0090 2.00000
94 -2.9842 2.00000
95 -2.8772 2.00000
96 -2.8602 2.00000
97 -2.7691 2.00000
98 -2.7527 2.00000
99 -2.7358 2.00000
100 -2.6517 2.00000
101 -2.5988 2.00000
102 -2.5443 2.00000
103 -2.4926 2.00000
104 -2.3866 2.00000
105 -2.3462 2.00000
106 -2.2616 2.00000
107 -2.2590 2.00000
108 -2.1960 2.00000
109 -2.1054 2.00000
110 -2.0480 2.00000
111 -1.9810 2.00000
112 -1.9644 2.00000
113 -1.8609 2.00000
114 -1.7933 2.00000
115 -1.7310 2.00000
116 -1.6821 2.00000
117 -1.6278 2.00000
118 -1.6120 2.00000
119 -1.5926 2.00000
120 -1.5472 2.00000
121 -1.5235 2.00000
122 -1.4843 2.00000
123 -1.4105 2.00000
124 -1.3268 2.00000
125 -1.2990 2.00000
126 -1.2804 2.00000
127 -1.2157 2.00000
128 -1.1781 2.00000
129 -1.1422 2.00000
130 -1.0938 2.00000
131 -1.0791 2.00000
132 -1.0157 2.00000
133 -0.9868 2.00000
134 -0.9181 2.00000
135 -0.8837 2.00000
136 -0.8332 2.00000
137 -0.8034 2.00000
138 -0.7714 2.00000
139 -0.7600 2.00000
140 -0.6928 2.00000
141 -0.6670 2.00000
142 -0.6449 2.00000
143 -0.5793 2.00000
144 -0.5234 2.00000
145 -0.5073 2.00000
146 -0.4697 2.00000
147 -0.4483 2.00000
148 -0.4073 2.00000
149 -0.4024 2.00000
150 -0.3676 2.00000
151 -0.3201 2.00000
152 -0.2479 2.00000
153 -0.2144 2.00000
154 -0.1194 2.00000
155 -0.1080 2.00000
156 -0.0867 2.00000
157 -0.0709 2.00000
158 -0.0306 2.00000
159 0.0586 2.00000
160 0.1076 2.00000
161 0.1677 2.00000
162 0.2053 2.00000
163 0.2708 2.00000
164 0.3219 2.00000
165 0.3388 2.00000
166 0.3955 2.00000
167 0.4308 2.00000
168 0.4681 2.00000
169 0.5110 2.00000
170 0.5488 2.00000
171 0.6436 2.00000
172 0.7066 2.00000
173 0.7235 2.00000
174 0.7696 2.00000
175 0.9120 2.00000
176 0.9295 2.00000
177 1.0116 2.00000
178 1.1478 2.00000
179 1.2271 2.00000
180 1.2536 2.00000
181 1.4039 2.00000
182 1.5960 2.00000
183 1.6948 2.00000
184 1.8170 2.00000
185 2.0033 2.00000
186 2.2790 2.00000
187 2.5712 2.00000
188 2.8263 2.00000
189 3.4092 2.00000
190 4.2006 0.95468
191 5.6416 -0.00000
192 5.9040 -0.00000
193 6.3263 -0.00000
194 6.5598 -0.00000
195 6.8509 -0.00000
196 7.0169 -0.00000
197 7.1058 -0.00000
198 7.3042 -0.00000
199 7.4322 -0.00000
200 7.6219 -0.00000
201 7.9128 -0.00000
202 8.0426 -0.00000
203 8.1284 -0.00000
204 8.2328 -0.00000
205 8.2977 -0.00000
206 8.3186 -0.00000
207 8.3510 -0.00000
208 8.5209 -0.00000
209 8.5625 -0.00000
210 8.6251 -0.00000
211 8.6991 -0.00000
212 8.7811 -0.00000
213 8.8156 -0.00000
214 8.8849 -0.00000
215 8.9031 -0.00000
216 9.0601 -0.00000
217 9.0672 -0.00000
218 9.1508 -0.00000
219 9.2336 -0.00000
220 9.2431 -0.00000
221 9.2836 -0.00000
222 9.3675 -0.00000
223 9.4270 -0.00000
224 9.5099 -0.00000
225 9.5561 0.00000
226 9.6317 0.00000
227 9.6900 0.00000
228 9.7782 0.00000
229 9.8334 0.00000
230 9.9084 0.00000
231 9.9758 0.00000
232 10.0600 0.00000
233 10.1150 0.00000
234 10.1580 0.00000
235 10.2420 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
18.795 26.225 0.007 0.018 -0.004 0.013 0.034 -0.008
26.225 36.596 0.010 0.025 -0.006 0.019 0.048 -0.011
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0.018 0.025 -0.000 4.223 0.000 -0.001 7.873 0.000
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0.013 0.019 7.885 -0.001 0.000 14.710 -0.001 0.001
0.034 0.048 -0.001 7.873 0.000 -0.001 14.687 0.000
-0.008 -0.011 0.000 0.000 7.882 0.001 0.000 14.704
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 -4223.00614 -3990.52833 -3646.41113 449.28279 -244.73476 275.40015
Hartree 2590.77068 2639.01287 2913.94063 63.10423 -191.91225 87.85908
E(xc) -1642.20312 -1641.68879 -1642.53273 0.31703 -0.14279 0.87899
Local -3628.90869 -3856.72066 -4501.40236 -480.57900 439.09666 -331.21258
n-local -106.28633 -103.14980 -99.24761 15.49244 0.36017 -2.37425
augment 91.10701 88.90515 87.04420 -3.30804 -0.82724 -0.90941
Kinetic 6447.05075 6390.90445 6413.71089 -55.13022 -5.80506 -37.21772
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.9018220 4.1125527 2.4795520 -10.8207613 -3.9652824 -7.5757287
in kB 9.0160345 6.2826221 3.7879365 -16.5305489 -6.0576417 -11.5732110
external PRESSURE = 6.3621977 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 -.343E+02 0.972E+01 -.424E+02 0.394E+02 -.908E+01 0.456E+01 -.522E+01 -.621E+00 -.108E-02 -.427E-03 -.803E-03
-.878E+01 0.221E+02 0.389E+02 0.950E+01 -.238E+02 -.438E+02 -.682E+00 0.177E+01 0.493E+01 0.546E-03 0.672E-04 -.715E-03
0.322E+01 -.417E+02 -.227E+02 -.252E+01 0.452E+02 0.267E+02 -.631E+00 -.340E+01 -.388E+01 -.449E-03 -.488E-03 0.690E-03
0.182E+02 -.209E+02 0.240E+02 -.207E+02 0.241E+02 -.277E+02 0.243E+01 -.322E+01 0.381E+01 -.234E-03 0.860E-03 0.390E-03
0.301E+02 -.978E+01 0.171E+02 -.345E+02 0.126E+02 -.191E+02 0.437E+01 -.273E+01 0.195E+01 -.400E-03 -.237E-03 -.110E-02
0.409E+01 -.285E+02 0.148E+02 -.210E+01 0.338E+02 -.149E+02 -.203E+01 -.530E+01 0.206E+00 0.582E-03 0.491E-03 0.180E-04
-.153E+02 -.749E+01 -.364E+02 0.173E+02 0.828E+01 0.413E+02 -.197E+01 -.848E+00 -.496E+01 0.279E-03 0.142E-03 -.339E-03
-.379E+02 0.213E+02 -.111E+02 0.424E+02 -.234E+02 0.132E+02 -.447E+01 0.209E+01 -.211E+01 -.670E-03 0.566E-03 0.108E-02
-.295E+02 -.193E+02 -.978E+01 0.339E+02 0.223E+02 0.109E+02 -.438E+01 -.307E+01 -.120E+01 0.653E-04 -.361E-03 -.177E-03
-.383E+02 0.170E+02 0.875E+01 0.432E+02 -.187E+02 -.912E+01 -.485E+01 0.177E+01 0.304E+00 -.823E-03 -.451E-03 0.850E-03
0.215E+02 -.147E+02 -.409E+02 -.237E+02 0.156E+02 0.457E+02 0.233E+01 -.925E+00 -.487E+01 0.567E-04 0.656E-03 0.146E-02
0.116E+02 0.333E+02 -.189E+02 -.134E+02 -.378E+02 0.217E+02 0.181E+01 0.446E+01 -.277E+01 -.954E-03 -.476E-04 -.711E-03
0.480E+02 -.107E+02 0.374E+02 -.524E+02 0.107E+02 -.405E+02 0.434E+01 -.714E-01 0.303E+01 0.210E-04 0.686E-03 0.796E-03
-.913E+00 -.456E+02 0.159E+02 -.126E+01 0.504E+02 -.177E+02 0.222E+01 -.481E+01 0.172E+01 0.278E-03 -.243E-03 -.171E-03
0.143E+02 0.370E+02 0.282E+02 -.163E+02 -.406E+02 -.315E+02 0.204E+01 0.363E+01 0.335E+01 -.542E-03 0.684E-03 0.860E-03
0.369E+02 -.592E+02 -.280E+02 -.403E+02 0.645E+02 0.300E+02 0.352E+01 -.540E+01 -.212E+01 -.168E-03 0.677E-03 -.118E-02
0.235E+02 0.284E+02 0.555E+02 -.253E+02 -.322E+02 -.600E+02 0.171E+01 0.372E+01 0.443E+01 -.909E-04 0.405E-03 0.658E-03
-.431E+02 -.735E+00 -.106E+02 0.502E+02 0.709E-01 0.127E+02 -.695E+01 0.654E+00 -.207E+01 0.236E-03 -.341E-03 -.815E-03
-----------------------------------------------------------------------------------------------
0.197E+02 -.103E+03 -.307E+01 0.128E-12 0.207E-12 0.338E-13 -.197E+02 0.103E+03 0.305E+01 0.194E-01 -.384E-01 -.233E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.28260 6.41302 8.49270 0.090308 -0.094793 0.184150
7.89538 5.51330 8.20171 0.022642 -0.074024 -0.067558
3.68433 4.48296 -0.04047 0.014618 -0.247030 0.006781
2.06688 8.22114 2.62267 -0.091033 -0.059636 -0.214250
6.84731 8.39143 0.33551 0.012356 -0.141455 -0.026312
6.20169 5.47081 6.65071 -0.065757 -0.016452 -0.164757
2.20665 1.26551 5.14453 -0.001570 0.215871 -0.117374
5.34653 4.58673 2.69945 -0.043850 -0.046017 -0.083538
5.42050 1.07739 9.45704 -0.050585 0.021457 0.030725
0.16285 4.87521 5.46218 -0.039368 -0.062621 0.070683
4.41207 0.05206 6.93690 0.033281 -0.015757 0.055650
2.23086 2.49094 9.86400 -0.032233 0.106870 0.051486
9.98410 1.15893 8.96725 0.067876 -0.011802 -0.033437
8.60706 8.82278 4.22252 -0.006780 -0.076286 -0.017903
5.97397 1.72897 2.16433 0.154025 0.053064 -0.058750
9.91751 7.03697 0.67100 0.080177 0.021928 -0.133037
8.79641 3.48538 7.47952 -0.007962 0.021094 0.095180
6.19943 2.51355 7.05078 0.057117 0.065770 -0.020313
1.30813 2.02668 2.38075 0.102009 -0.052303 0.140082
5.85112 8.20217 5.43119 -0.063532 0.121887 -0.104999
0.24331 9.54741 6.51263 0.135276 0.029346 0.082538
4.95881 9.06820 2.66997 0.016116 -0.034545 0.009808
0.21856 6.96666 7.75410 0.051666 0.063300 0.112706
8.32737 5.84919 3.19916 0.180888 -0.047821 -0.152718
9.20394 1.20934 1.82560 -0.147135 -0.049093 -0.028551
5.89498 7.41031 9.58076 -0.081383 0.113344 0.056976
3.94073 5.68651 9.04859 0.072276 0.108182 0.039812
4.81740 4.66703 1.12508 0.104486 -0.066788 -0.104024
1.99866 1.02505 3.52051 -0.035464 0.065680 -0.121141
2.26743 1.61962 1.09196 -0.005820 0.012831 0.019079
3.71202 2.99632 9.28907 0.103834 0.024485 0.029100
5.55935 3.93706 6.55431 -0.072366 -0.011509 -0.070060
6.09650 8.30679 1.79299 -0.091278 0.012693 0.074995
6.26733 6.62205 5.47120 -0.072218 0.026307 -0.059858
4.19749 0.40600 8.52989 0.053234 0.001617 -0.019257
5.08978 1.60051 0.80223 -0.066273 -0.033863 -0.127990
8.26253 7.45280 3.42232 0.026268 0.170295 0.130329
6.15030 2.33452 8.66432 -0.040839 0.012739 0.031650
5.40746 1.26034 6.38667 0.024027 -0.001653 -0.055262
0.41539 6.57611 9.35429 -0.062470 -0.042213 0.038643
1.41945 1.55537 8.80665 -0.219446 -0.071265 -0.076526
5.44882 2.98687 3.05512 0.042224 0.108233 0.063457
8.73409 6.92296 7.61036 0.011255 -0.012450 -0.030015
1.02137 7.90738 1.35408 0.003173 -0.052155 0.101795
7.76042 2.48786 6.60838 -0.056112 0.072546 0.074823
9.21872 2.60403 8.81157 0.033844 0.124892 -0.048745
6.83672 5.24510 2.87887 0.016039 -0.111908 -0.057260
4.82103 8.38778 4.15893 0.021094 -0.075204 -0.039518
5.04295 8.67273 6.81673 0.014455 0.025989 0.005824
9.84296 8.57570 5.28821 -0.086760 -0.018514 -0.104497
3.48153 8.90631 1.96592 0.052053 -0.063119 0.029217
5.57805 0.39239 2.99803 0.014955 -0.023247 -0.012227
0.75940 5.90516 6.60618 0.031362 0.004817 -0.050594
10.01205 3.54359 6.38142 0.007837 -0.023118 0.110726
8.97031 5.21263 4.58804 -0.009178 0.056798 0.010592
9.64898 0.61758 0.33280 0.039517 0.011718 0.033712
6.73286 9.97277 9.58554 0.008430 0.068574 -0.106795
9.29209 0.00735 3.18252 -0.003141 -0.057764 0.017322
1.87364 4.23739 0.22192 -0.056550 0.094899 0.086618
9.24475 10.07943 7.82527 0.005699 0.064219 0.076217
4.04999 5.53767 3.62364 -0.031514 -0.081127 0.115099
7.21291 9.37857 5.26004 -0.029452 -0.042540 0.022687
9.43463 5.56139 1.72150 -0.016694 0.020525 -0.029246
8.55230 8.08037 0.42167 -0.005758 0.022075 0.022663
3.17307 0.01034 5.78995 -0.020455 -0.153317 -0.023154
1.40250 4.46706 4.39154 0.078382 0.254464 0.069902
1.17166 8.40138 7.43177 -0.133998 -0.003922 0.030621
7.65662 1.99529 1.73805 0.060863 -0.080427 0.110824
0.72063 0.92360 5.88839 -0.039499 0.231402 0.087275
3.02240 2.79654 5.34148 -0.247705 0.053465 -0.009265
3.68469 5.24962 5.03325 -0.014897 0.313367 -0.079126
2.70578 4.12923 4.97023 -0.056361 -0.242937 0.009192
8.96640 9.01263 0.24575 -0.016498 -0.029458 0.029747
3.17019 9.31353 5.22718 0.032985 0.067168 0.058924
2.04982 8.09812 6.99975 -0.038587 0.039685 0.073628
7.68683 2.76762 1.05774 -0.051517 -0.008962 0.006599
0.03183 1.67971 5.98384 0.165210 -0.112841 0.012622
6.87203 9.60841 8.55472 0.035752 0.045101 0.027378
9.41276 0.74351 4.00477 0.071191 0.034613 0.112731
1.40511 4.86236 9.61189 -0.104215 -0.011780 0.128205
8.37251 0.45203 7.44042 -0.038739 0.071468 -0.045925
4.44787 6.55483 3.56505 -0.041115 -0.004583 0.042875
7.60867 9.54677 6.26683 -0.013143 -0.056195 -0.087888
0.19458 5.13291 2.13949 0.025191 0.005298 0.032205
7.61065 0.42115 9.82156 -0.026701 -0.044751 -0.033610
0.16729 9.78446 3.09562 0.072812 0.020361 -0.071179
1.40889 4.41567 1.19176 0.048311 -0.054935 -0.072064
8.89926 9.20675 8.38325 -0.036909 -0.023939 0.056865
3.15246 5.54454 2.97191 -0.087364 -0.051713 -0.087872
6.77551 0.16121 4.91629 0.039808 -0.056618 -0.023578
9.01170 4.80778 1.03753 -0.015232 -0.019698 0.046197
3.13393 6.07382 5.33430 0.173716 -0.177808 -0.047485
1.10586 3.79328 3.64895 -0.056236 -0.118208 -0.075104
3.99093 2.68744 5.63466 0.123054 -0.010273 0.025848
-----------------------------------------------------------------------------------
total drift: 0.050831 -0.010483 -0.030156
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -630.2348675079 eV
energy without entropy= -630.1794845546 energy(sigma->0) = -630.21640652
d Force = 0.1277901E-01[ 0.825E-03, 0.247E-01] d Energy = 0.1285930E-01-0.803E-04
d Force = 0.1323024E+01[ 0.147E+01, 0.118E+01] d Ewald = 0.1323108E+01-0.843E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.3439918E-02 (-0.1704324E+01)
number of electron 379.0000012 magnetization
augmentation part 18.6822828 magnetization
free energy = -0.630231436389E+03 energy without entropy= -0.630176044112E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 2) ---------------------------------------
eigenvalue-minimisations : 4335
total energy-change (2. order) :-0.3302044E-01 (-0.3707271E-01)
number of electron 379.0000013 magnetization
augmentation part 18.6871001 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8240
0.8240
free energy = -0.630264456828E+03 energy without entropy= -0.630209067304E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 3) ---------------------------------------
eigenvalue-minimisations : 4452
total energy-change (2. order) : 0.1993103E-02 (-0.6298230E-03)
number of electron 379.0000012 magnetization
augmentation part 18.6852908 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4568
1.0138 1.8998
free energy = -0.630262463724E+03 energy without entropy= -0.630207072692E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 4) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.9021883E-03 (-0.6264314E-03)
number of electron 379.0000013 magnetization
augmentation part 18.6831166 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2863
2.1378 0.9279 0.7933
free energy = -0.630261561536E+03 energy without entropy= -0.630206166806E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 5) ---------------------------------------
eigenvalue-minimisations : 4344
total energy-change (2. order) :-0.4679009E-04 (-0.1497795E-03)
number of electron 379.0000013 magnetization
augmentation part 18.6836132 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2610
2.3283 0.8711 0.9223 0.9223
free energy = -0.630261608326E+03 energy without entropy= -0.630206214585E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 6) ---------------------------------------
eigenvalue-minimisations : 4362
total energy-change (2. order) : 0.2595821E-04 (-0.5375355E-04)
number of electron 379.0000012 magnetization
augmentation part 18.6839239 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2606
2.2984 1.0245 1.0245 0.9778 0.9778
free energy = -0.630261582368E+03 energy without entropy= -0.630206189811E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 7) ---------------------------------------
eigenvalue-minimisations : 3957
total energy-change (2. order) : 0.5990576E-05 (-0.5600105E-05)
number of electron 379.0000012 magnetization
augmentation part 18.6839239 magnetization
free energy = -0.630261576377E+03 energy without entropy= -0.630206183698E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.6544 2 -84.9736 3 -86.6987 4 -86.1402 5 -86.4623
6 -86.3273 7 -86.1620 8 -86.6442 9 -86.5859 10 -86.5812
11 -87.0178 12 -86.4075 13 -86.5771 14 -85.8814 15 -86.9218
16 -86.5048 17 -86.2872 18 -86.8268 19 -85.9979 20 -86.6898
21 -85.8467 22 -87.1019 23 -86.6399 24 -86.6288 25 -86.3242
26 -73.0186 27 -73.1489 28 -72.9245 29 -72.6310 30 -72.5664
31 -72.4491 32 -72.9941 33 -72.7765 34 -73.0253 35 -72.8483
36 -72.7117 37 -72.5677 38 -72.6408 39 -73.0758 40 -72.4955
41 -72.7752 42 -72.8096 43 -72.2155 44 -72.6582 45 -72.6700
46 -72.6252 47 -72.8239 48 -73.0438 49 -73.1329 50 -72.1823
51 -72.7482 52 -72.9912 53 -72.6541 54 -72.5661 55 -72.7564
56 -73.0389 57 -49.9602 58 -50.2380 59 -49.9930 60 -49.9891
61 -50.8614 62 -49.9077 63 -50.2258 64 -64.8506 65 -65.0245
66 -64.6343 67 -64.6799 68 -65.4328 69 -64.5676 70 -65.0394
71 -64.7639 72 -29.1507 73 -35.6868 74 -36.0313 75 -35.6785
76 -36.2174 77 -35.4957 78 -34.4735 79 -34.5524 80 -34.0666
81 -34.4315 82 -34.1370 83 -34.4167 84 -34.4058 85 -34.3902
86 -34.5021 87 -34.3268 88 -34.3049 89 -33.8415 90 -34.1872
91 -34.2476 92 -35.1541 93 -35.3134 94 -35.5844
E-fermi : 4.1969 XC(G=0): -9.0479 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.3370 2.00000
2 -18.0959 2.00000
3 -17.9017 2.00000
4 -17.7665 2.00000
5 -17.7151 2.00000
6 -17.6600 2.00000
7 -17.5614 2.00000
8 -17.4064 2.00000
9 -17.2932 2.00000
10 -17.2444 2.00000
11 -17.1535 2.00000
12 -17.1310 2.00000
13 -17.0730 2.00000
14 -16.9528 2.00000
15 -16.8845 2.00000
16 -16.8490 2.00000
17 -16.7758 2.00000
18 -16.7355 2.00000
19 -16.6978 2.00000
20 -16.6483 2.00000
21 -16.6032 2.00000
22 -16.5278 2.00000
23 -16.5040 2.00000
24 -16.4696 2.00000
25 -16.4371 2.00000
26 -16.3993 2.00000
27 -16.3384 2.00000
28 -16.2806 2.00000
29 -16.2454 2.00000
30 -16.1829 2.00000
31 -15.8765 2.00000
32 -14.2007 2.00000
33 -13.5830 2.00000
34 -13.3049 2.00000
35 -13.0683 2.00000
36 -12.9854 2.00000
37 -12.8207 2.00000
38 -12.5752 2.00000
39 -12.5245 2.00000
40 -10.1001 2.00000
41 -9.9688 2.00000
42 -9.6310 2.00000
43 -9.5107 2.00000
44 -9.2942 2.00000
45 -9.1836 2.00000
46 -8.5556 2.00000
47 -7.6610 2.00000
48 -7.2627 2.00000
49 -7.0370 2.00000
50 -6.9665 2.00000
51 -6.8703 2.00000
52 -6.6363 2.00000
53 -6.5695 2.00000
54 -6.4731 2.00000
55 -6.3726 2.00000
56 -6.1894 2.00000
57 -6.1457 2.00000
58 -5.8651 2.00000
59 -5.6998 2.00000
60 -5.5944 2.00000
61 -5.4582 2.00000
62 -5.3762 2.00000
63 -5.2780 2.00000
64 -5.0243 2.00000
65 -4.8888 2.00000
66 -4.8676 2.00000
67 -4.8341 2.00000
68 -4.6953 2.00000
69 -4.6252 2.00000
70 -4.5583 2.00000
71 -4.5164 2.00000
72 -4.3844 2.00000
73 -4.2969 2.00000
74 -4.2417 2.00000
75 -4.2249 2.00000
76 -4.1727 2.00000
77 -4.0231 2.00000
78 -3.9324 2.00000
79 -3.8987 2.00000
80 -3.8749 2.00000
81 -3.8546 2.00000
82 -3.7343 2.00000
83 -3.6935 2.00000
84 -3.6223 2.00000
85 -3.5631 2.00000
86 -3.5133 2.00000
87 -3.4655 2.00000
88 -3.3753 2.00000
89 -3.3589 2.00000
90 -3.2641 2.00000
91 -3.1668 2.00000
92 -3.0978 2.00000
93 -3.0082 2.00000
94 -2.9869 2.00000
95 -2.8769 2.00000
96 -2.8594 2.00000
97 -2.7750 2.00000
98 -2.7503 2.00000
99 -2.7365 2.00000
100 -2.6512 2.00000
101 -2.5970 2.00000
102 -2.5472 2.00000
103 -2.4968 2.00000
104 -2.3857 2.00000
105 -2.3490 2.00000
106 -2.2663 2.00000
107 -2.2587 2.00000
108 -2.1956 2.00000
109 -2.1108 2.00000
110 -2.0508 2.00000
111 -1.9815 2.00000
112 -1.9628 2.00000
113 -1.8622 2.00000
114 -1.7961 2.00000
115 -1.7299 2.00000
116 -1.6791 2.00000
117 -1.6313 2.00000
118 -1.6124 2.00000
119 -1.5955 2.00000
120 -1.5449 2.00000
121 -1.5227 2.00000
122 -1.4864 2.00000
123 -1.4116 2.00000
124 -1.3279 2.00000
125 -1.3002 2.00000
126 -1.2783 2.00000
127 -1.2208 2.00000
128 -1.1755 2.00000
129 -1.1417 2.00000
130 -1.0947 2.00000
131 -1.0812 2.00000
132 -1.0156 2.00000
133 -0.9849 2.00000
134 -0.9192 2.00000
135 -0.8853 2.00000
136 -0.8371 2.00000
137 -0.8038 2.00000
138 -0.7758 2.00000
139 -0.7568 2.00000
140 -0.6950 2.00000
141 -0.6745 2.00000
142 -0.6456 2.00000
143 -0.5788 2.00000
144 -0.5238 2.00000
145 -0.5096 2.00000
146 -0.4720 2.00000
147 -0.4453 2.00000
148 -0.4072 2.00000
149 -0.4029 2.00000
150 -0.3668 2.00000
151 -0.3193 2.00000
152 -0.2490 2.00000
153 -0.2156 2.00000
154 -0.1216 2.00000
155 -0.1121 2.00000
156 -0.0857 2.00000
157 -0.0711 2.00000
158 -0.0299 2.00000
159 0.0622 2.00000
160 0.1006 2.00000
161 0.1677 2.00000
162 0.2049 2.00000
163 0.2671 2.00000
164 0.3220 2.00000
165 0.3365 2.00000
166 0.3973 2.00000
167 0.4231 2.00000
168 0.4642 2.00000
169 0.5089 2.00000
170 0.5472 2.00000
171 0.6380 2.00000
172 0.7002 2.00000
173 0.7204 2.00000
174 0.7663 2.00000
175 0.9067 2.00000
176 0.9309 2.00000
177 1.0053 2.00000
178 1.1467 2.00000
179 1.2250 2.00000
180 1.2531 2.00000
181 1.4051 2.00000
182 1.5960 2.00000
183 1.6937 2.00000
184 1.8088 2.00000
185 1.9964 2.00000
186 2.2828 2.00000
187 2.5665 2.00000
188 2.8636 2.00000
189 3.3898 2.00000
190 4.2022 0.95489
191 5.6585 -0.00000
192 5.9005 -0.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4235.88268 -3984.76068 -3639.55071 451.95644 -245.39860 270.55744
Hartree 2580.62382 2644.36753 2918.20197 64.74650 -191.95557 85.07538
E(xc) -1642.20442 -1641.69641 -1642.54646 0.31592 -0.14050 0.87306
Local -3606.03261 -3867.92790 -4512.34852 -484.83080 439.47266 -323.82128
n-local -106.39759 -103.20296 -99.24359 15.57307 0.32443 -2.38367
augment 91.12232 88.93675 87.05932 -3.31033 -0.82379 -0.89541
Kinetic 6446.97703 6391.04288 6413.78684 -55.32444 -5.55073 -36.88153
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.5835183 4.1368477 2.7365363 -10.8736448 -4.0721162 -7.4760083
in kB 8.5297716 6.3197368 4.1805235 -16.6113375 -6.2208485 -11.4208712
external PRESSURE = 6.3433440 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.116E+02 -.313E+01 -.249E+02 -.182E+02 0.395E+01 0.257E+02 0.643E+01 -.802E+00 -.722E+00 -.287E-03 -.130E-02 -.152E-02
0.822E+01 -.512E+02 -.877E+02 0.995E+01 0.431E+02 0.104E+03 -.182E+02 0.818E+01 -.166E+02 -.240E-02 0.546E-02 -.494E-02
0.766E+01 -.191E+02 -.785E+01 -.712E+01 0.194E+02 0.778E+01 -.535E+00 -.400E+00 0.113E+00 -.190E-02 -.175E-02 -.170E-02
-.277E+02 -.355E+02 0.608E+01 0.304E+02 0.415E+02 -.714E+01 -.275E+01 -.606E+01 0.109E+01 0.354E-03 0.553E-03 0.150E-03
0.199E+02 0.609E+02 0.316E+02 -.198E+02 -.668E+02 -.355E+02 -.339E-01 0.586E+01 0.393E+01 -.490E-03 0.348E-03 -.344E-03
-.639E+02 0.247E+02 0.158E+02 0.699E+02 -.265E+02 -.184E+02 -.606E+01 0.190E+01 0.278E+01 -.662E-03 0.408E-03 -.326E-03
-.165E+02 -.619E+02 0.342E+02 0.167E+02 0.671E+02 -.388E+02 -.266E+00 -.518E+01 0.454E+01 0.218E-03 0.581E-04 0.569E-04
0.384E+02 -.344E+02 0.981E+01 -.429E+02 0.396E+02 -.916E+01 0.462E+01 -.527E+01 -.611E+00 0.215E-04 -.283E-03 -.234E-03
-.874E+01 0.222E+02 0.390E+02 0.946E+01 -.240E+02 -.440E+02 -.673E+00 0.179E+01 0.496E+01 0.783E-03 0.752E-03 0.163E-03
0.314E+01 -.415E+02 -.227E+02 -.242E+01 0.449E+02 0.266E+02 -.658E+00 -.338E+01 -.386E+01 0.296E-03 0.117E-03 0.256E-03
0.178E+02 -.210E+02 0.237E+02 -.204E+02 0.243E+02 -.274E+02 0.245E+01 -.327E+01 0.380E+01 -.376E-03 0.445E-03 0.602E-03
0.300E+02 -.966E+01 0.173E+02 -.344E+02 0.124E+02 -.193E+02 0.435E+01 -.272E+01 0.196E+01 0.353E-03 0.398E-03 -.148E-03
0.421E+01 -.284E+02 0.154E+02 -.226E+01 0.337E+02 -.156E+02 -.200E+01 -.529E+01 0.272E+00 -.166E-03 -.107E-03 -.955E-04
-.154E+02 -.750E+01 -.365E+02 0.174E+02 0.827E+01 0.414E+02 -.197E+01 -.834E+00 -.496E+01 0.643E-03 0.536E-03 0.108E-04
-.380E+02 0.210E+02 -.111E+02 0.425E+02 -.230E+02 0.132E+02 -.449E+01 0.205E+01 -.209E+01 -.694E-04 -.118E-03 0.252E-04
-.296E+02 -.193E+02 -.978E+01 0.341E+02 0.223E+02 0.110E+02 -.441E+01 -.307E+01 -.120E+01 0.470E-03 0.130E-03 -.199E-03
-.384E+02 0.170E+02 0.887E+01 0.432E+02 -.188E+02 -.926E+01 -.483E+01 0.177E+01 0.328E+00 -.346E-03 0.606E-04 0.505E-04
0.212E+02 -.146E+02 -.412E+02 -.234E+02 0.154E+02 0.462E+02 0.228E+01 -.862E+00 -.495E+01 -.485E-04 0.254E-03 0.320E-03
0.115E+02 0.333E+02 -.188E+02 -.133E+02 -.377E+02 0.216E+02 0.180E+01 0.444E+01 -.276E+01 0.156E-03 0.108E-03 0.207E-03
0.478E+02 -.105E+02 0.375E+02 -.521E+02 0.105E+02 -.406E+02 0.428E+01 -.443E-01 0.306E+01 -.617E-03 -.982E-04 0.779E-04
-.113E+01 -.457E+02 0.159E+02 -.103E+01 0.505E+02 -.176E+02 0.220E+01 -.483E+01 0.171E+01 0.404E-03 0.173E-03 -.119E-03
0.141E+02 0.370E+02 0.280E+02 -.161E+02 -.407E+02 -.313E+02 0.200E+01 0.366E+01 0.333E+01 0.191E-03 0.801E-04 0.304E-03
0.377E+02 -.595E+02 -.273E+02 -.412E+02 0.648E+02 0.293E+02 0.363E+01 -.545E+01 -.205E+01 -.260E-03 -.220E-03 -.952E-03
0.235E+02 0.280E+02 0.552E+02 -.252E+02 -.317E+02 -.595E+02 0.168E+01 0.365E+01 0.438E+01 -.980E-04 -.485E-03 -.278E-03
-.426E+02 -.727E+00 -.106E+02 0.495E+02 0.917E-01 0.127E+02 -.688E+01 0.644E+00 -.206E+01 0.383E-04 -.341E-03 -.209E-03
-----------------------------------------------------------------------------------------------
0.187E+02 -.103E+03 -.252E+01 -.291E-12 -.532E-12 0.215E-12 -.186E+02 0.103E+03 0.252E+01 0.814E-02 -.318E-02 0.722E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.29870 6.40324 8.49635 0.105733 -0.109227 0.175050
7.88955 5.51808 8.19254 -0.003435 -0.087802 -0.107339
3.68973 4.47907 -0.04149 0.062124 -0.191549 0.036223
2.06197 8.21935 2.61448 -0.018210 -0.040349 -0.175601
6.84351 8.39006 0.33656 0.046938 -0.087012 0.024123
6.19225 5.47313 6.63891 -0.046203 -0.033532 -0.094787
2.20922 1.27105 5.14744 0.025100 0.089326 -0.063554
5.35056 4.58644 2.70124 -0.082288 -0.026977 -0.117812
5.42105 1.07587 9.45862 -0.097148 0.030157 0.005782
0.16277 4.87417 5.46438 0.045784 -0.110831 0.050807
4.41494 0.04979 6.93783 0.026636 -0.006797 0.043412
2.22812 2.49601 9.86927 -0.058167 0.047083 0.011902
9.97969 1.16366 8.97023 -0.015734 0.027238 -0.014354
8.60985 8.81925 4.22223 -0.040833 -0.037575 0.005503
5.96986 1.72884 2.16702 0.132974 0.022214 -0.081539
9.91414 7.03195 0.66686 0.048856 0.055258 -0.097450
8.79640 3.48846 7.48382 0.021347 0.061393 0.109177
6.19949 2.51543 7.05301 0.019408 0.068236 -0.089758
1.30284 2.02556 2.39001 0.074703 -0.004526 0.016992
5.84763 8.20256 5.42437 -0.056057 0.034152 -0.041017
0.24424 9.55286 6.51642 0.095985 0.011862 -0.011299
4.95376 9.06811 2.67061 0.023161 -0.016190 -0.045584
0.21557 6.96940 7.75263 0.030046 0.003502 0.044597
8.33286 5.84493 3.19995 0.173245 -0.052330 -0.156233
9.20080 1.20651 1.82791 -0.144939 -0.038516 -0.019093
5.88622 7.41097 9.58973 -0.103826 0.094222 0.025381
3.95339 5.67258 9.03905 0.053071 0.102813 0.059525
4.82242 4.66880 1.12553 0.103820 -0.083283 -0.104439
1.99930 1.02990 3.52509 -0.009337 0.013024 -0.096956
2.26051 1.62181 1.09698 -0.019862 0.063040 -0.002400
3.71473 2.99129 9.29291 -0.004683 -0.002300 0.060348
5.55603 3.93578 6.55181 -0.087343 -0.009500 -0.080496
6.09805 8.30884 1.79874 -0.084845 0.027416 0.057108
6.26746 6.62193 5.46130 -0.076797 0.088623 -0.117024
4.19841 0.40212 8.53186 0.060799 0.001314 -0.062984
5.08693 1.59841 0.80291 -0.032900 -0.030487 -0.089819
8.27596 7.44864 3.42169 -0.006612 0.133544 0.109696
6.14715 2.33405 8.66365 -0.018723 0.013809 0.099752
5.40953 1.26126 6.38737 0.005076 -0.046701 -0.043762
0.40702 6.57007 9.34964 -0.037569 -0.048227 0.060493
1.41139 1.56057 8.81017 -0.080595 0.005412 -0.025957
5.44533 2.98710 3.05714 0.050116 0.082891 0.062368
8.73080 6.92804 7.60785 0.002781 -0.015193 -0.033243
1.02213 7.90017 1.34736 -0.048275 -0.060271 0.044006
7.75981 2.49653 6.60994 -0.033957 0.049048 0.070712
9.21259 2.61192 8.82071 0.053785 0.055167 -0.054719
6.84280 5.23877 2.88034 0.024203 -0.090747 -0.053648
4.81328 8.38422 4.15709 0.003614 -0.044292 -0.050229
5.04617 8.66993 6.81350 -0.016568 0.081352 0.022867
9.84386 8.57801 5.28830 -0.010284 0.041333 0.026593
3.47909 8.90741 1.96018 0.036284 -0.082928 0.052122
5.56941 0.39360 3.00083 0.017498 -0.035214 -0.003200
0.75796 5.91014 6.60083 0.020922 0.059752 0.017093
10.01699 3.54479 6.38976 -0.024548 -0.005958 0.121030
8.97275 5.20728 4.58942 -0.058644 0.063200 -0.017418
9.64573 0.61771 0.33443 0.034967 0.011339 0.024040
6.73230 9.97184 9.58376 -0.033976 0.027806 -0.032006
9.29548 0.00200 3.18215 0.005783 0.001559 0.022800
1.87751 4.24673 0.22794 0.070218 -0.032642 0.009907
9.24098 10.08708 7.82468 -0.025084 0.047513 0.069753
4.05132 5.53718 3.62112 -0.023104 -0.040595 -0.010028
7.21052 9.37430 5.25631 0.046844 -0.020949 -0.018878
9.43663 5.55738 1.72072 0.012747 -0.017314 -0.045377
8.54957 8.07894 0.42083 0.025218 0.010318 0.018829
3.17257 0.00837 5.79218 -0.033131 -0.022239 0.027419
1.40307 4.46455 4.39223 0.029959 0.182807 0.020100
1.16679 8.40379 7.43738 -0.075330 0.025631 0.004774
7.65287 1.99256 1.74328 0.076420 -0.065518 0.087907
0.72243 0.93063 5.89121 0.046361 0.081482 0.086517
3.02773 2.79863 5.34234 -0.112409 0.016786 0.034794
3.68106 5.25989 5.02829 -0.015391 0.102100 -0.076548
2.70716 4.12691 4.96714 0.001673 -0.043333 0.041872
8.96619 9.01033 0.24318 -0.035464 -0.046242 0.035976
3.17383 9.31502 5.22755 0.023999 0.012444 0.011764
2.05048 8.10525 7.01120 -0.071717 0.047855 0.093387
7.68420 2.76724 1.06471 -0.049996 -0.027811 0.022370
0.03414 1.68294 5.98384 0.076692 -0.015429 0.032895
6.86855 9.60663 8.55511 0.043886 0.024058 -0.032848
9.42235 0.73926 4.00436 0.060291 0.001680 0.090090
1.40730 4.87796 9.62594 -0.127462 -0.002072 0.117081
8.36810 0.45863 7.43634 -0.006039 0.049617 -0.030997
4.44520 6.55619 3.55028 -0.046182 -0.031855 0.067321
7.60739 9.53965 6.26318 -0.020908 -0.061473 -0.078913
0.20194 5.13698 2.13765 -0.001439 0.016612 0.024283
7.60965 0.41764 9.81871 0.026302 -0.013017 -0.019227
0.17087 9.77946 3.08927 0.057189 0.013142 -0.067461
1.42737 4.41194 1.20419 -0.000145 -0.017944 -0.000215
8.89579 9.21337 8.38338 -0.032049 0.004130 0.033479
3.15888 5.53734 2.95954 -0.075523 -0.062838 -0.040627
6.77837 0.15953 4.91446 0.032829 -0.041486 -0.031376
9.01958 4.79649 1.04008 -0.010158 0.000343 0.061511
3.12145 6.07939 5.31505 0.114177 -0.092303 0.006488
1.10640 3.78937 3.64586 -0.040716 -0.058486 -0.008078
3.99844 2.68990 5.63852 0.005039 0.008259 -0.013725
-----------------------------------------------------------------------------------
total drift: 0.059796 -0.022051 0.002262
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -630.2615763771 eV
energy without entropy= -630.2061836976 energy(sigma->0) = -630.24311215
d Force = 0.2686561E-01[ 0.198E-01, 0.339E-01] d Energy = 0.2670887E-01 0.157E-03
d Force = 0.2486988E+00[ 0.357E+00, 0.140E+00] d Ewald = 0.2486068E+00 0.920E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.026709 1 .order -0.026866 -0.033905 -0.019826
(g-gl).g = 0.890E-01 g.g = 0.889E-01 gl.gl = 0.890E-01
g(Force) = 0.889E-01 g(Stress)= 0.000E+00 ortho = 0.184E-02
gamma = 0.99947
trial = 0.37362
opt step = 1.01660 (harmonic = 0.89974) maximal distance =0.05027398
next E = -630.277837 (d E = -0.04297)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.7593612E-01 (-0.5045391E+01)
number of electron 378.9999973 magnetization
augmentation part 18.6800400 magnetization
free energy = -0.630185646246E+03 energy without entropy= -0.630130236296E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 2) ---------------------------------------
eigenvalue-minimisations : 4317
total energy-change (2. order) :-0.9836489E-01 (-0.1106562E+00)
number of electron 378.9999974 magnetization
augmentation part 18.6924836 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8193
0.8193
free energy = -0.630284011133E+03 energy without entropy= -0.630228604751E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 3) ---------------------------------------
eigenvalue-minimisations : 4452
total energy-change (2. order) : 0.5999503E-02 (-0.1887953E-02)
number of electron 378.9999974 magnetization
augmentation part 18.6870713 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4538
1.0115 1.8960
free energy = -0.630278011630E+03 energy without entropy= -0.630222603300E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 4) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.2722331E-02 (-0.1881185E-02)
number of electron 378.9999974 magnetization
augmentation part 18.6809015 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2840
2.1315 0.9233 0.7972
free energy = -0.630275289298E+03 energy without entropy= -0.630219874982E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 5) ---------------------------------------
eigenvalue-minimisations : 4335
total energy-change (2. order) :-0.1346058E-03 (-0.4488851E-03)
number of electron 378.9999974 magnetization
augmentation part 18.6822673 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2579
2.3224 0.8709 0.9192 0.9192
free energy = -0.630275423904E+03 energy without entropy= -0.630220011191E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 6) ---------------------------------------
eigenvalue-minimisations : 4371
total energy-change (2. order) : 0.7495268E-04 (-0.1555093E-03)
number of electron 378.9999974 magnetization
augmentation part 18.6830931 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2603
2.2982 1.0225 1.0225 0.9791 0.9791
free energy = -0.630275348952E+03 energy without entropy= -0.630219938255E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 7) ---------------------------------------
eigenvalue-minimisations : 4344
total energy-change (2. order) : 0.1725974E-04 (-0.1609832E-04)
number of electron 378.9999974 magnetization
augmentation part 18.6836056 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3312
2.5505 1.5129 1.2034 0.8259 0.9471 0.9471
free energy = -0.630275331692E+03 energy without entropy= -0.630219920716E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 8) ---------------------------------------
eigenvalue-minimisations : 3975
total energy-change (2. order) :-0.2578749E-05 (-0.4222265E-05)
number of electron 378.9999974 magnetization
augmentation part 18.6836056 magnetization
free energy = -0.630275334271E+03 energy without entropy= -0.630219923308E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.5997 2 -84.9998 3 -86.6777 4 -86.1335 5 -86.4535
6 -86.2943 7 -86.1791 8 -86.6341 9 -86.5790 10 -86.5741
11 -87.0177 12 -86.4450 13 -86.5795 14 -85.8667 15 -86.9228
16 -86.5235 17 -86.3037 18 -86.8222 19 -85.9969 20 -86.6725
21 -85.8840 22 -87.0957 23 -86.6541 24 -86.6361 25 -86.3259
26 -73.0011 27 -73.1025 28 -72.8962 29 -72.6605 30 -72.5605
31 -72.4579 32 -72.9871 33 -72.7621 34 -73.0082 35 -72.8298
36 -72.7078 37 -72.5781 38 -72.6552 39 -73.0623 40 -72.5330
41 -72.7824 42 -72.8161 43 -72.2331 44 -72.6828 45 -72.6951
46 -72.6263 47 -72.8322 48 -73.0635 49 -73.1063 50 -72.1657
51 -72.7321 52 -72.9804 53 -72.6509 54 -72.5734 55 -72.7730
56 -73.0420 57 -49.9522 58 -50.2432 59 -50.0053 60 -50.0100
61 -50.8608 62 -49.9099 63 -50.2350 64 -64.8517 65 -65.0163
66 -64.6296 67 -64.7038 68 -65.4402 69 -64.5804 70 -65.0657
71 -64.7708 72 -29.1641 73 -35.6768 74 -36.0468 75 -35.6753
76 -36.2177 77 -35.5585 78 -34.4997 79 -34.5379 80 -34.0855
81 -34.4255 82 -34.1191 83 -34.4199 84 -34.3951 85 -34.4159
86 -34.5072 87 -34.3714 88 -34.3052 89 -33.8135 90 -34.1971
91 -34.2464 92 -35.1832 93 -35.2499 94 -35.5535
E-fermi : 4.1989 XC(G=0): -9.0473 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.3328 2.00000
2 -18.0979 2.00000
3 -17.8921 2.00000
4 -17.7670 2.00000
5 -17.6992 2.00000
6 -17.6603 2.00000
7 -17.5556 2.00000
8 -17.4045 2.00000
9 -17.2936 2.00000
10 -17.2436 2.00000
11 -17.1577 2.00000
12 -17.1361 2.00000
13 -17.0841 2.00000
14 -16.9526 2.00000
15 -16.8966 2.00000
16 -16.8557 2.00000
17 -16.7645 2.00000
18 -16.7411 2.00000
19 -16.6895 2.00000
20 -16.6390 2.00000
21 -16.6045 2.00000
22 -16.5261 2.00000
23 -16.4978 2.00000
24 -16.4686 2.00000
25 -16.4356 2.00000
26 -16.3978 2.00000
27 -16.3474 2.00000
28 -16.2822 2.00000
29 -16.2368 2.00000
30 -16.1985 2.00000
31 -15.8993 2.00000
32 -14.2058 2.00000
33 -13.5817 2.00000
34 -13.3089 2.00000
35 -13.0808 2.00000
36 -12.9722 2.00000
37 -12.8332 2.00000
38 -12.5664 2.00000
39 -12.5415 2.00000
40 -10.0978 2.00000
41 -9.9760 2.00000
42 -9.6403 2.00000
43 -9.5177 2.00000
44 -9.3004 2.00000
45 -9.1902 2.00000
46 -8.5456 2.00000
47 -7.6472 2.00000
48 -7.2585 2.00000
49 -7.0354 2.00000
50 -6.9527 2.00000
51 -6.8611 2.00000
52 -6.6407 2.00000
53 -6.5655 2.00000
54 -6.4763 2.00000
55 -6.3725 2.00000
56 -6.1803 2.00000
57 -6.1478 2.00000
58 -5.8700 2.00000
59 -5.7007 2.00000
60 -5.5999 2.00000
61 -5.4494 2.00000
62 -5.3858 2.00000
63 -5.2708 2.00000
64 -5.0320 2.00000
65 -4.8951 2.00000
66 -4.8709 2.00000
67 -4.8328 2.00000
68 -4.6961 2.00000
69 -4.6264 2.00000
70 -4.5615 2.00000
71 -4.5017 2.00000
72 -4.3880 2.00000
73 -4.2968 2.00000
74 -4.2392 2.00000
75 -4.2146 2.00000
76 -4.1700 2.00000
77 -4.0343 2.00000
78 -3.9330 2.00000
79 -3.9034 2.00000
80 -3.8767 2.00000
81 -3.8598 2.00000
82 -3.7379 2.00000
83 -3.6927 2.00000
84 -3.6185 2.00000
85 -3.5693 2.00000
86 -3.5186 2.00000
87 -3.4697 2.00000
88 -3.3744 2.00000
89 -3.3599 2.00000
90 -3.2720 2.00000
91 -3.1624 2.00000
92 -3.1048 2.00000
93 -3.0082 2.00000
94 -2.9889 2.00000
95 -2.8758 2.00000
96 -2.8580 2.00000
97 -2.7840 2.00000
98 -2.7463 2.00000
99 -2.7376 2.00000
100 -2.6491 2.00000
101 -2.5938 2.00000
102 -2.5512 2.00000
103 -2.5027 2.00000
104 -2.3833 2.00000
105 -2.3541 2.00000
106 -2.2767 2.00000
107 -2.2552 2.00000
108 -2.1950 2.00000
109 -2.1179 2.00000
110 -2.0557 2.00000
111 -1.9815 2.00000
112 -1.9589 2.00000
113 -1.8648 2.00000
114 -1.7996 2.00000
115 -1.7284 2.00000
116 -1.6736 2.00000
117 -1.6403 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 -4257.64558 -3975.37915 -3628.10583 456.13910 -246.42415 262.31283
Hartree 2563.15597 2653.34013 2925.41452 67.38657 -191.84942 80.28370
E(xc) -1642.18038 -1641.68233 -1642.54221 0.31442 -0.13590 0.86223
Local -3566.98104 -3886.47143 -4530.71114 -491.55286 439.78701 -311.15938
n-local -106.53637 -103.31860 -99.21945 15.68186 0.22185 -2.37932
augment 91.14311 88.98838 87.08519 -3.31466 -0.81745 -0.87320
Kinetic 6446.66746 6391.20418 6413.81311 -55.63059 -5.08444 -36.31440
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.0008493 4.0588425 3.1118623 -10.9761467 -4.3024970 -7.2675542
in kB 7.6396459 6.2005706 4.7538977 -16.7679265 -6.5727941 -11.1024222
external PRESSURE = 6.1980381 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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0.655E+02 -.650E+02 -.346E+02 -.661E+02 0.642E+02 0.344E+02 0.900E+00 0.545E+00 0.131E+00 -.938E-03 -.119E-02 0.189E-02
0.168E+01 0.231E+02 -.355E+00 0.812E+00 -.236E+02 -.107E+01 -.258E+01 0.570E+00 0.149E+01 0.629E-03 0.143E-02 -.584E-03
0.393E+02 -.271E+02 0.720E+02 -.375E+02 0.267E+02 -.753E+02 -.187E+01 0.430E+00 0.307E+01 -.871E-03 -.192E-02 -.551E-03
-.351E+02 -.357E+02 -.111E+01 0.359E+02 0.346E+02 -.939E+00 -.620E+00 0.120E+01 0.195E+01 0.242E-02 0.151E-02 -.925E-03
-.227E+02 0.536E+02 0.253E+02 0.210E+02 -.509E+02 -.247E+02 0.179E+01 -.277E+01 -.716E+00 0.561E-03 -.665E-03 0.553E-03
-.137E+02 0.514E+02 -.679E+01 0.101E+02 -.601E+02 0.896E+01 0.371E+01 0.873E+01 -.216E+01 0.210E-02 0.900E-03 0.972E-03
0.617E+02 0.516E+02 -.399E+01 -.652E+02 -.472E+02 0.873E+01 0.352E+01 -.424E+01 -.462E+01 -.269E-02 0.158E-02 -.526E-03
0.230E+02 -.516E+02 0.111E+03 -.195E+02 0.644E+02 -.116E+03 -.356E+01 -.126E+02 0.557E+01 -.836E-03 -.156E-02 -.920E-03
-.119E+03 -.216E+01 -.761E+02 0.118E+03 0.120E+02 0.921E+02 0.456E+00 -.981E+01 -.161E+02 -.373E-02 0.342E-02 0.435E-03
-.834E+02 -.676E+02 -.491E+02 0.838E+02 0.622E+02 0.575E+02 -.281E+00 0.532E+01 -.835E+01 0.209E-02 -.103E-02 0.161E-02
0.174E+02 -.153E+02 0.167E+02 -.133E+02 0.117E+02 -.159E+02 -.391E+01 0.346E+01 -.724E+00 -.157E-02 0.440E-03 -.617E-03
0.106E+02 -.295E+01 -.263E+02 -.167E+02 0.366E+01 0.272E+02 0.621E+01 -.757E+00 -.793E+00 -.134E-02 -.550E-03 -.131E-02
0.101E+02 -.514E+02 -.897E+02 0.777E+01 0.435E+02 0.107E+03 -.179E+02 0.765E+01 -.171E+02 -.217E-02 -.971E-03 -.309E-02
0.643E+01 -.199E+02 -.757E+01 -.590E+01 0.205E+02 0.756E+01 -.436E+00 -.250E+00 0.100E+00 -.159E-02 -.114E-02 -.141E-02
-.279E+02 -.354E+02 0.630E+01 0.306E+02 0.413E+02 -.736E+01 -.277E+01 -.603E+01 0.110E+01 0.288E-03 0.197E-03 0.164E-03
0.198E+02 0.608E+02 0.318E+02 -.197E+02 -.667E+02 -.358E+02 -.793E-01 0.590E+01 0.400E+01 -.574E-03 0.715E-03 -.138E-03
-.642E+02 0.242E+02 0.147E+02 0.701E+02 -.260E+02 -.173E+02 -.608E+01 0.183E+01 0.269E+01 -.761E-03 0.647E-03 -.182E-03
-.166E+02 -.617E+02 0.340E+02 0.169E+02 0.668E+02 -.385E+02 -.278E+00 -.518E+01 0.450E+01 0.385E-03 -.266E-03 0.238E-03
0.390E+02 -.344E+02 0.997E+01 -.439E+02 0.399E+02 -.931E+01 0.473E+01 -.536E+01 -.594E+00 -.118E-03 -.254E-03 -.238E-03
-.867E+01 0.225E+02 0.392E+02 0.939E+01 -.243E+02 -.443E+02 -.657E+00 0.182E+01 0.500E+01 0.748E-03 0.488E-03 -.112E-03
0.301E+01 -.412E+02 -.226E+02 -.226E+01 0.445E+02 0.265E+02 -.704E+00 -.336E+01 -.382E+01 0.167E-03 0.157E-04 -.663E-04
0.171E+02 -.212E+02 0.233E+02 -.197E+02 0.245E+02 -.269E+02 0.247E+01 -.334E+01 0.377E+01 -.352E-03 -.196E-03 0.422E-03
0.298E+02 -.945E+01 0.177E+02 -.340E+02 0.121E+02 -.196E+02 0.433E+01 -.269E+01 0.197E+01 0.722E-03 0.148E-04 -.306E-04
0.442E+01 -.284E+02 0.163E+02 -.253E+01 0.335E+02 -.166E+02 -.194E+01 -.526E+01 0.382E+00 -.169E-03 -.886E-04 -.293E-03
-.156E+02 -.753E+01 -.367E+02 0.175E+02 0.827E+01 0.416E+02 -.199E+01 -.811E+00 -.496E+01 0.659E-03 0.458E-03 -.304E-03
-.382E+02 0.203E+02 -.111E+02 0.426E+02 -.222E+02 0.131E+02 -.450E+01 0.197E+01 -.207E+01 0.511E-04 -.211E-03 0.159E-03
-.298E+02 -.192E+02 -.979E+01 0.344E+02 0.223E+02 0.110E+02 -.446E+01 -.309E+01 -.121E+01 0.706E-03 0.279E-03 0.544E-04
-.384E+02 0.170E+02 0.907E+01 0.432E+02 -.188E+02 -.950E+01 -.481E+01 0.176E+01 0.370E+00 -.277E-03 0.282E-03 0.524E-04
0.206E+02 -.142E+02 -.417E+02 -.228E+02 0.150E+02 0.469E+02 0.217E+01 -.749E+00 -.507E+01 -.126E-03 -.305E-03 0.332E-03
0.114E+02 0.333E+02 -.186E+02 -.132E+02 -.376E+02 0.214E+02 0.179E+01 0.442E+01 -.275E+01 0.454E-03 0.744E-03 -.161E-03
0.475E+02 -.101E+02 0.376E+02 -.517E+02 0.100E+02 -.407E+02 0.417E+01 0.733E-03 0.311E+01 -.484E-03 -.332E-03 -.364E-04
-.150E+01 -.460E+02 0.157E+02 -.633E+00 0.508E+02 -.175E+02 0.216E+01 -.486E+01 0.169E+01 0.700E-03 0.861E-04 -.183E-04
0.137E+02 0.371E+02 0.277E+02 -.157E+02 -.407E+02 -.309E+02 0.194E+01 0.370E+01 0.328E+01 0.152E-03 -.335E-03 0.153E-03
0.389E+02 -.598E+02 -.260E+02 -.427E+02 0.654E+02 0.280E+02 0.382E+01 -.551E+01 -.192E+01 -.416E-03 -.477E-03 -.789E-03
0.233E+02 0.274E+02 0.546E+02 -.250E+02 -.309E+02 -.587E+02 0.163E+01 0.354E+01 0.427E+01 -.743E-04 -.148E-03 0.936E-04
-.417E+02 -.705E+00 -.107E+02 0.483E+02 0.118E+00 0.126E+02 -.677E+01 0.627E+00 -.206E+01 -.182E-03 -.196E-03 -.191E-03
-----------------------------------------------------------------------------------------------
0.169E+02 -.103E+03 -.169E+01 -.462E-12 0.165E-12 0.313E-12 -.169E+02 0.103E+03 0.168E+01 0.108E-01 0.299E-02 0.129E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.32640 6.38642 8.50263 0.129070 -0.116282 0.177084
7.87951 5.52630 8.17677 -0.043030 -0.099681 -0.192809
3.69903 4.47236 -0.04325 0.144040 -0.087039 0.088887
2.05352 8.21627 2.60039 0.112945 -0.011501 -0.095529
6.83698 8.38771 0.33838 0.098275 0.008717 0.119271
6.17600 5.47713 6.61860 -0.021395 -0.056127 0.018724
2.21365 1.28060 5.15244 0.061516 -0.124195 0.034883
5.35750 4.58594 2.70431 -0.134630 0.005952 -0.157856
5.42199 1.07326 9.46132 -0.175453 0.037348 -0.034721
0.16264 4.87237 5.46817 0.193571 -0.191569 0.008864
4.41987 0.04589 6.93943 0.020388 0.007925 0.027123
2.22340 2.50473 9.87833 -0.094991 -0.048984 -0.050033
9.97210 1.17181 8.97535 -0.172767 0.102919 0.021921
8.61464 8.81317 4.22174 -0.097144 0.031825 0.035874
5.96279 1.72862 2.17165 0.097901 -0.031678 -0.116507
9.90835 7.02331 0.65974 0.003252 0.110773 -0.043736
8.79639 3.49377 7.49120 0.077017 0.120478 0.142552
6.19959 2.51866 7.05685 -0.047718 0.065194 -0.218410
1.29373 2.02363 2.40593 0.034022 0.082573 -0.208527
5.84162 8.20325 5.41263 -0.037524 -0.109014 0.050925
0.24582 9.56226 6.52295 0.025553 -0.025844 -0.180838
4.94507 9.06795 2.67171 0.034976 0.012483 -0.146513
0.21041 6.97411 7.75010 -0.004933 -0.097735 -0.081969
8.34232 5.83761 3.20130 0.137559 -0.064986 -0.164512
9.19539 1.20163 1.83190 -0.147348 -0.030137 0.000392
5.87115 7.41212 9.60518 -0.155801 0.042944 -0.044418
3.97518 5.64860 9.02264 0.026792 0.084541 0.102241
4.83105 4.67185 1.12630 0.100518 -0.113227 -0.105640
2.00040 1.03823 3.53296 0.039234 -0.079189 -0.053151
2.24861 1.62556 1.10561 -0.042143 0.148022 -0.037972
3.71939 2.98265 9.29953 -0.195897 -0.044159 0.113039
5.55032 3.93357 6.54750 -0.108880 -0.004554 -0.097880
6.10072 8.31236 1.80864 -0.076559 0.055491 0.028059
6.26768 6.62174 5.44428 -0.081779 0.193305 -0.215935
4.19998 0.39543 8.53524 0.074766 -0.000090 -0.135038
5.08204 1.59479 0.80408 0.024388 -0.026217 -0.024365
8.29908 7.44147 3.42060 -0.053588 0.071600 0.076305
6.14173 2.33324 8.66249 0.019485 0.016225 0.220468
5.41310 1.26284 6.38857 -0.025821 -0.122661 -0.023729
0.39262 6.55967 9.34163 0.004557 -0.064100 0.096816
1.39751 1.56951 8.81623 0.157675 0.132516 0.057330
5.43931 2.98750 3.06063 0.063803 0.041945 0.061058
8.72514 6.93678 7.60353 -0.013301 -0.023608 -0.035617
1.02342 7.88776 1.33580 -0.138718 -0.076512 -0.057710
7.75878 2.51144 6.61262 0.004167 0.009082 0.067411
9.20203 2.62550 8.83643 0.087959 -0.059552 -0.068708
6.85327 5.22789 2.88286 0.035303 -0.057810 -0.047686
4.79993 8.37809 4.15391 -0.029702 0.009277 -0.069874
5.05171 8.66513 6.80793 -0.069653 0.177303 0.054622
9.84541 8.58200 5.28844 0.120620 0.141128 0.249673
3.47491 8.90931 1.95030 0.008886 -0.115489 0.092207
5.55453 0.39569 3.00564 0.019410 -0.052428 0.010100
0.75547 5.91870 6.59163 0.000715 0.151819 0.131463
10.02551 3.54686 6.40411 -0.083857 0.027810 0.141964
8.97695 5.19805 4.59180 -0.142620 0.073823 -0.065972
9.64013 0.61793 0.33724 0.026201 0.011213 0.009067
6.73134 9.97025 9.58069 -0.107277 -0.042503 0.098528
9.30132 -0.00722 3.18151 0.029449 0.105019 0.029639
1.88418 4.26279 0.23829 0.275291 -0.232704 -0.099983
9.23448 10.10026 7.82366 -0.080649 0.021504 0.057533
4.05361 5.53633 3.61679 -0.008721 0.033303 -0.230721
7.20640 9.36697 5.24990 0.175135 0.014503 -0.094271
9.44006 5.55047 1.71938 0.070621 -0.085189 -0.075328
8.54489 8.07648 0.41937 0.080771 -0.010014 0.012655
3.17169 0.00497 5.79603 -0.054834 0.200984 0.115410
1.40403 4.46023 4.39342 -0.048871 0.065873 -0.059801
1.15839 8.40794 7.44703 0.030020 0.077890 -0.036716
7.64642 1.98785 1.75230 0.103426 -0.040695 0.048960
0.72552 0.94273 5.89607 0.202074 -0.176731 0.087407
3.03692 2.80224 5.34382 0.114547 -0.044258 0.111941
3.67481 5.27757 5.01974 -0.017458 -0.241564 -0.066498
2.70954 4.12291 4.96184 0.087548 0.297214 0.094278
8.96584 9.00636 0.23875 -0.068177 -0.075684 0.047479
3.18009 9.31759 5.22817 0.010613 -0.080784 -0.069063
2.05162 8.11751 7.03090 -0.134757 0.062102 0.129412
7.67968 2.76658 1.07671 -0.047021 -0.060232 0.049857
0.03812 1.68851 5.98383 -0.079484 0.154441 0.067187
6.86256 9.60356 8.55578 0.057289 -0.012975 -0.136044
9.43887 0.73196 4.00365 0.040077 -0.055950 0.051236
1.41107 4.90480 9.65012 -0.163987 0.012209 0.103106
8.36052 0.46998 7.42930 0.050355 0.012114 -0.004508
4.44060 6.55852 3.52486 -0.057171 -0.087855 0.110307
7.60518 9.52741 6.25689 -0.034700 -0.071326 -0.064038
0.21461 5.14399 2.13449 -0.052072 0.036106 0.009275
7.60792 0.41159 9.81381 0.118590 0.041354 0.005939
0.17705 9.77087 3.07834 0.029351 0.001368 -0.060322
1.45917 4.40553 1.22558 -0.069085 0.038015 0.103080
8.88981 9.22477 8.38361 -0.023876 0.050739 -0.005158
3.16993 5.52496 2.93825 -0.050622 -0.081976 0.048564
6.78330 0.15662 4.91130 0.022139 -0.017435 -0.043353
9.03314 4.77706 1.04446 0.000421 0.039677 0.091539
3.09998 6.08898 5.28192 0.018666 0.036909 0.089261
1.10733 3.78266 3.64054 -0.016897 0.037535 0.101122
4.01137 2.69414 5.64516 -0.190036 0.039157 -0.080577
-----------------------------------------------------------------------------------
total drift: 0.058075 -0.014805 -0.004650
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -630.2753342705 eV
energy without entropy= -630.2199233085 energy(sigma->0) = -630.25686395
d Force = 0.1417131E-01[-0.578E-02, 0.341E-01] d Energy = 0.1375789E-01 0.413E-03
d Force = 0.9367264E+00[ 0.126E+01, 0.614E+00] d Ewald = 0.9365553E+00 0.171E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.2159922E-02 (-0.1376042E+01)
number of electron 378.9999969 magnetization
augmentation part 18.6820055 magnetization
free energy = -0.630273171770E+03 energy without entropy= -0.630217745481E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 2) ---------------------------------------
eigenvalue-minimisations : 4407
total energy-change (2. order) :-0.2646325E-01 (-0.2982343E-01)
number of electron 378.9999969 magnetization
augmentation part 18.6856509 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8161
0.8161
free energy = -0.630299635017E+03 energy without entropy= -0.630244210682E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 3) ---------------------------------------
eigenvalue-minimisations : 4443
total energy-change (2. order) : 0.1516691E-02 (-0.5152002E-03)
number of electron 378.9999969 magnetization
augmentation part 18.6842533 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4384
1.0247 1.8522
free energy = -0.630298118326E+03 energy without entropy= -0.630242692421E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 4) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.6766720E-03 (-0.5151187E-03)
number of electron 378.9999969 magnetization
augmentation part 18.6826979 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2758
2.1199 0.9438 0.7636
free energy = -0.630297441654E+03 energy without entropy= -0.630242013130E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 5) ---------------------------------------
eigenvalue-minimisations : 4353
total energy-change (2. order) :-0.1826005E-04 (-0.1151428E-03)
number of electron 378.9999969 magnetization
augmentation part 18.6831218 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2753
2.3357 0.8742 0.9456 0.9456
free energy = -0.630297459914E+03 energy without entropy= -0.630242032253E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 6) ---------------------------------------
eigenvalue-minimisations : 4353
total energy-change (2. order) : 0.2242048E-04 (-0.5115595E-04)
number of electron 378.9999969 magnetization
augmentation part 18.6833207 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2579
2.3125 1.0106 1.0106 0.9779 0.9779
free energy = -0.630297437493E+03 energy without entropy= -0.630242010862E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 7) ---------------------------------------
eigenvalue-minimisations : 3498
total energy-change (2. order) : 0.3720947E-05 (-0.5101127E-05)
number of electron 378.9999969 magnetization
augmentation part 18.6833207 magnetization
free energy = -0.630297433772E+03 energy without entropy= -0.630242007009E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.5691 2 -85.0253 3 -86.6651 4 -86.1330 5 -86.4579
6 -86.2873 7 -86.1731 8 -86.6318 9 -86.5700 10 -86.5881
11 -87.0040 12 -86.4451 13 -86.5818 14 -85.8591 15 -86.9310
16 -86.5254 17 -86.3233 18 -86.8285 19 -85.9912 20 -86.6598
21 -85.8831 22 -87.0897 23 -86.6583 24 -86.6340 25 -86.3258
26 -72.9893 27 -73.0733 28 -72.9016 29 -72.6587 30 -72.5605
31 -72.4569 32 -72.9942 33 -72.7665 34 -72.9995 35 -72.8223
36 -72.7119 37 -72.5758 38 -72.6464 39 -73.0521 40 -72.5460
41 -72.7778 42 -72.8146 43 -72.2458 44 -72.6931 45 -72.7076
46 -72.6461 47 -72.8229 48 -73.0603 49 -73.0900 50 -72.1570
51 -72.7354 52 -72.9721 53 -72.6576 54 -72.5999 55 -72.7693
56 -73.0444 57 -49.9484 58 -50.2448 59 -50.0047 60 -50.0097
61 -50.8690 62 -49.9069 63 -50.2365 64 -64.8618 65 -65.0027
66 -64.6408 67 -64.6985 68 -65.4544 69 -64.5798 70 -65.0668
71 -64.7890 72 -29.1790 73 -35.6935 74 -36.0127 75 -35.6803
76 -36.2318 77 -35.5426 78 -34.4878 79 -34.5349 80 -34.0709
81 -34.4182 82 -34.1305 83 -34.4223 84 -34.3992 85 -34.4083
86 -34.5020 87 -34.3528 88 -34.3023 89 -33.8226 90 -34.1968
91 -34.2592 92 -35.1836 93 -35.2373 94 -35.5653
E-fermi : 4.2041 XC(G=0): -9.0468 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.3279 2.00000
2 -18.0963 2.00000
3 -17.8893 2.00000
4 -17.7730 2.00000
5 -17.6914 2.00000
6 -17.6582 2.00000
7 -17.5515 2.00000
8 -17.4085 2.00000
9 -17.2918 2.00000
10 -17.2436 2.00000
11 -17.1686 2.00000
12 -17.1344 2.00000
13 -17.0826 2.00000
14 -16.9481 2.00000
15 -16.8957 2.00000
16 -16.8579 2.00000
17 -16.7612 2.00000
18 -16.7438 2.00000
19 -16.6883 2.00000
20 -16.6385 2.00000
21 -16.6010 2.00000
22 -16.5256 2.00000
23 -16.4989 2.00000
24 -16.4635 2.00000
25 -16.4340 2.00000
26 -16.4013 2.00000
27 -16.3568 2.00000
28 -16.2871 2.00000
29 -16.2314 2.00000
30 -16.2125 2.00000
31 -15.9117 2.00000
32 -14.2145 2.00000
33 -13.5718 2.00000
34 -13.3287 2.00000
35 -13.0822 2.00000
36 -12.9828 2.00000
37 -12.8268 2.00000
38 -12.5638 2.00000
39 -12.5386 2.00000
40 -10.0955 2.00000
41 -9.9689 2.00000
42 -9.6414 2.00000
43 -9.5127 2.00000
44 -9.2957 2.00000
45 -9.1853 2.00000
46 -8.5579 2.00000
47 -7.6403 2.00000
48 -7.2585 2.00000
49 -7.0341 2.00000
50 -6.9408 2.00000
51 -6.8601 2.00000
52 -6.6442 2.00000
53 -6.5646 2.00000
54 -6.4713 2.00000
55 -6.3750 2.00000
56 -6.1788 2.00000
57 -6.1508 2.00000
58 -5.8721 2.00000
59 -5.6997 2.00000
60 -5.6038 2.00000
61 -5.4399 2.00000
62 -5.3862 2.00000
63 -5.2695 2.00000
64 -5.0311 2.00000
65 -4.8962 2.00000
66 -4.8751 2.00000
67 -4.8365 2.00000
68 -4.6952 2.00000
69 -4.6266 2.00000
70 -4.5595 2.00000
71 -4.4950 2.00000
72 -4.3910 2.00000
73 -4.2972 2.00000
74 -4.2382 2.00000
75 -4.2123 2.00000
76 -4.1705 2.00000
77 -4.0363 2.00000
78 -3.9319 2.00000
79 -3.9062 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 -4265.38778 -3970.93342 -3624.29155 458.20670 -244.33326 258.82586
Hartree 2555.64921 2657.21017 2929.38677 69.14735 -191.41576 79.06377
E(xc) -1642.18799 -1641.70457 -1642.56054 0.32281 -0.14206 0.86468
Local -3551.54894 -3895.04280 -4538.73687 -495.28026 437.21624 -306.67185
n-local -106.49165 -103.17970 -99.24241 15.51239 0.40327 -2.53751
augment 91.14103 89.00515 87.11445 -3.30334 -0.83448 -0.85151
Kinetic 6446.45631 6391.33353 6414.00757 -55.71872 -5.06976 -35.99290
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.0078562 4.0660226 3.0550904 -11.1130691 -4.1758067 -7.2994584
in kB 7.6503501 6.2115395 4.6671690 -16.9770987 -6.3792532 -11.1511613
external PRESSURE = 6.1763529 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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-.151E+03 -.146E+02 -.123E+02 0.172E+03 0.158E+02 0.114E+02 -.209E+02 -.104E+01 0.951E+00 -.418E-02 0.348E-02 -.383E-02
-.675E+02 0.437E+02 0.122E+02 0.848E+02 -.643E+02 -.148E+02 -.174E+02 0.206E+02 0.270E+01 0.131E-02 -.150E-02 0.790E-02
0.124E+02 0.646E+02 0.329E+02 -.268E+02 -.704E+02 -.243E+02 0.143E+02 0.584E+01 -.864E+01 -.361E-03 -.435E-02 -.309E-02
-.453E+02 0.476E+02 -.611E+02 0.484E+02 -.664E+02 0.629E+02 -.305E+01 0.188E+02 -.177E+01 -.268E-02 0.127E-02 0.357E-02
-.717E+01 0.311E+02 -.422E+01 0.386E+01 -.314E+02 0.721E+01 0.323E+01 0.316E+00 -.289E+01 0.958E-03 0.104E-02 0.541E-03
0.804E+01 -.246E+02 0.221E+02 -.134E+02 0.218E+02 -.248E+02 0.536E+01 0.298E+01 0.283E+01 0.176E-02 -.120E-02 -.141E-02
0.654E+02 -.656E+02 -.338E+02 -.660E+02 0.649E+02 0.335E+02 0.887E+00 0.482E+00 0.252E+00 0.242E-02 0.186E-02 0.461E-02
0.168E+01 0.231E+02 0.127E+00 0.839E+00 -.236E+02 -.159E+01 -.256E+01 0.562E+00 0.148E+01 -.184E-02 0.451E-02 0.162E-03
0.393E+02 -.270E+02 0.716E+02 -.374E+02 0.266E+02 -.748E+02 -.191E+01 0.429E+00 0.301E+01 -.842E-03 -.121E-02 -.320E-02
-.350E+02 -.359E+02 -.100E+01 0.357E+02 0.347E+02 -.106E+01 -.606E+00 0.123E+01 0.196E+01 0.203E-02 -.925E-03 -.302E-02
-.224E+02 0.534E+02 0.255E+02 0.207E+02 -.507E+02 -.249E+02 0.180E+01 -.274E+01 -.688E+00 0.139E-02 -.252E-02 -.743E-05
-.134E+02 0.511E+02 -.671E+01 0.971E+01 -.599E+02 0.891E+01 0.373E+01 0.868E+01 -.219E+01 0.428E-03 -.174E-02 0.119E-02
0.620E+02 0.522E+02 -.448E+01 -.657E+02 -.479E+02 0.931E+01 0.370E+01 -.419E+01 -.474E+01 -.231E-02 0.399E-02 0.137E-02
0.233E+02 -.512E+02 0.110E+03 -.198E+02 0.639E+02 -.116E+03 -.349E+01 -.126E+02 0.567E+01 -.198E-02 -.504E-03 -.320E-02
-.118E+03 -.229E+01 -.766E+02 0.118E+03 0.121E+02 0.926E+02 0.601E+00 -.976E+01 -.160E+02 -.634E-02 0.193E-02 0.253E-02
-.833E+02 -.668E+02 -.493E+02 0.837E+02 0.615E+02 0.577E+02 -.323E+00 0.533E+01 -.841E+01 0.364E-03 -.164E-02 0.442E-02
0.178E+02 -.153E+02 0.162E+02 -.137E+02 0.117E+02 -.153E+02 -.399E+01 0.344E+01 -.829E+00 0.921E-03 0.452E-02 0.131E-02
0.109E+02 -.331E+01 -.266E+02 -.170E+02 0.406E+01 0.275E+02 0.611E+01 -.711E+00 -.821E+00 0.394E-02 -.512E-03 0.547E-03
0.106E+02 -.521E+02 -.904E+02 0.712E+01 0.445E+02 0.108E+03 -.178E+02 0.740E+01 -.173E+02 -.199E-02 0.187E-02 -.510E-02
0.647E+01 -.197E+02 -.771E+01 -.594E+01 0.202E+02 0.773E+01 -.437E+00 -.254E+00 0.102E+00 -.879E-03 -.246E-03 -.164E-02
-.280E+02 -.355E+02 0.645E+01 0.307E+02 0.415E+02 -.752E+01 -.278E+01 -.604E+01 0.112E+01 0.207E-03 0.186E-03 0.432E-03
0.198E+02 0.604E+02 0.317E+02 -.197E+02 -.663E+02 -.357E+02 -.107E+00 0.585E+01 0.399E+01 -.494E-03 0.104E-03 -.621E-03
-.645E+02 0.241E+02 0.142E+02 0.706E+02 -.258E+02 -.168E+02 -.613E+01 0.181E+01 0.266E+01 -.787E-03 -.157E-04 -.179E-03
-.166E+02 -.616E+02 0.340E+02 0.169E+02 0.668E+02 -.384E+02 -.272E+00 -.519E+01 0.448E+01 0.182E-03 0.416E-03 -.775E-04
0.391E+02 -.342E+02 0.102E+02 -.439E+02 0.396E+02 -.954E+01 0.471E+01 -.532E+01 -.573E+00 -.337E-03 0.585E-03 -.452E-04
-.868E+01 0.226E+02 0.392E+02 0.939E+01 -.244E+02 -.443E+02 -.653E+00 0.182E+01 0.500E+01 0.545E-03 0.479E-03 0.256E-03
0.289E+01 -.410E+02 -.226E+02 -.212E+01 0.443E+02 0.265E+02 -.731E+00 -.335E+01 -.382E+01 0.740E-04 0.334E-03 -.124E-03
0.168E+02 -.212E+02 0.228E+02 -.194E+02 0.245E+02 -.264E+02 0.249E+01 -.337E+01 0.371E+01 -.306E-03 0.305E-03 0.339E-03
0.297E+02 -.938E+01 0.179E+02 -.339E+02 0.121E+02 -.199E+02 0.432E+01 -.268E+01 0.199E+01 0.336E-03 0.720E-03 0.143E-03
0.449E+01 -.284E+02 0.167E+02 -.261E+01 0.336E+02 -.170E+02 -.193E+01 -.527E+01 0.421E+00 -.165E-03 -.539E-03 -.570E-03
-.156E+02 -.752E+01 -.369E+02 0.176E+02 0.824E+01 0.418E+02 -.199E+01 -.796E+00 -.498E+01 0.601E-03 0.385E-03 -.925E-04
-.383E+02 0.200E+02 -.111E+02 0.428E+02 -.219E+02 0.132E+02 -.453E+01 0.193E+01 -.207E+01 -.286E-03 -.142E-03 -.536E-04
-.298E+02 -.190E+02 -.969E+01 0.343E+02 0.221E+02 0.109E+02 -.446E+01 -.307E+01 -.119E+01 0.567E-03 0.519E-03 0.216E-03
-.384E+02 0.170E+02 0.919E+01 0.432E+02 -.188E+02 -.964E+01 -.479E+01 0.175E+01 0.395E+00 -.319E-03 0.784E-04 -.205E-03
0.203E+02 -.141E+02 -.417E+02 -.224E+02 0.149E+02 0.468E+02 0.210E+01 -.697E+00 -.506E+01 0.108E-03 0.245E-03 0.578E-03
0.113E+02 0.333E+02 -.186E+02 -.131E+02 -.377E+02 0.213E+02 0.178E+01 0.442E+01 -.275E+01 -.940E-04 0.614E-04 0.442E-03
0.474E+02 -.990E+01 0.376E+02 -.516E+02 0.979E+01 -.407E+02 0.414E+01 0.312E-01 0.314E+01 -.283E-03 -.201E-03 -.189E-03
-.164E+01 -.460E+02 0.156E+02 -.487E+00 0.509E+02 -.173E+02 0.214E+01 -.487E+01 0.168E+01 0.515E-03 0.354E-03 -.404E-03
0.136E+02 0.371E+02 0.275E+02 -.155E+02 -.409E+02 -.307E+02 0.192E+01 0.374E+01 0.327E+01 0.184E-04 0.107E-03 0.238E-03
0.393E+02 -.599E+02 -.253E+02 -.431E+02 0.654E+02 0.273E+02 0.386E+01 -.550E+01 -.184E+01 -.360E-03 -.516E-03 -.885E-03
0.233E+02 0.272E+02 0.542E+02 -.249E+02 -.307E+02 -.583E+02 0.162E+01 0.350E+01 0.424E+01 -.178E-03 -.640E-04 -.447E-03
-.416E+02 -.664E+00 -.107E+02 0.483E+02 0.766E-01 0.127E+02 -.679E+01 0.623E+00 -.207E+01 -.829E-04 0.216E-03 -.229E-03
-----------------------------------------------------------------------------------------------
0.167E+02 -.103E+03 -.198E+01 -.320E-12 -.184E-12 0.211E-12 -.167E+02 0.103E+03 0.196E+01 0.506E-02 0.666E-02 0.170E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.34210 6.37647 8.50781 0.135580 -0.129474 0.140934
7.87387 5.52945 8.16653 -0.055129 -0.074401 -0.226307
3.70540 4.46795 -0.04318 0.135842 -0.015352 0.041093
2.05041 8.21455 2.59208 0.124918 -0.014078 -0.054685
6.83469 8.38660 0.34063 0.085313 0.028893 0.112930
6.16739 5.47857 6.60834 -0.022805 0.004436 0.018372
2.21660 1.28415 5.15541 0.085431 -0.164625 0.037338
5.35960 4.58575 2.70416 -0.074152 0.010854 -0.148803
5.42055 1.07232 9.46233 -0.167673 0.027823 -0.065517
0.16470 4.86934 5.47022 0.153573 -0.140719 -0.005685
4.42263 0.04396 6.94055 -0.006308 0.024159 -0.008378
2.21993 2.50868 9.88246 -0.084860 -0.061934 -0.067769
9.96630 1.17714 8.97823 -0.131064 0.077818 0.027407
8.61605 8.81039 4.22188 -0.027553 0.062417 0.058171
5.96021 1.72816 2.17276 0.037840 -0.051020 -0.066643
9.90540 7.02008 0.65559 -0.014051 0.082138 -0.001742
8.79722 3.49783 7.49658 0.045357 0.114372 0.144218
6.19912 2.52103 7.05643 -0.086902 -0.000560 -0.139212
1.28942 2.02354 2.41185 0.006663 0.104880 -0.235677
5.83812 8.20241 5.40714 -0.042962 -0.060200 0.066974
0.24692 9.56681 6.52433 -0.009361 -0.016914 -0.127848
4.94098 9.06800 2.67067 0.016188 0.031204 -0.112709
0.20770 6.97547 7.74790 -0.019089 -0.064349 -0.069336
8.34870 5.83312 3.20020 0.071294 -0.023418 -0.140603
9.19098 1.19879 1.83396 -0.081491 -0.024234 0.007296
5.86168 7.41319 9.61266 -0.128675 0.062491 -0.028323
3.98671 5.63717 9.01530 0.005494 0.046608 0.140707
4.83660 4.67218 1.12554 0.119182 -0.123802 -0.095104
2.00139 1.04166 3.53643 0.049746 -0.093697 -0.042172
2.24201 1.62912 1.10963 -0.026580 0.152031 -0.057808
3.71964 2.97771 9.30418 -0.219495 -0.078089 0.109656
5.54618 3.93238 6.54421 -0.117488 0.005179 -0.107812
6.10126 8.31478 1.81404 -0.028161 0.036831 -0.026168
6.26690 6.62376 5.43314 -0.073576 0.099728 -0.182483
4.20161 0.39198 8.53550 0.053679 0.004681 -0.126038
5.07979 1.59264 0.80442 0.043921 -0.015368 0.033951
8.31040 7.43856 3.42088 -0.071201 -0.014914 0.035931
6.13915 2.33301 8.66432 0.043466 0.048232 0.131525
5.41465 1.26231 6.38894 -0.000413 -0.109342 -0.011500
0.38525 6.55360 9.33857 0.019581 -0.067678 0.054293
1.39209 1.57557 8.81998 0.151481 0.133124 0.056698
5.43691 2.98816 3.06309 0.079151 -0.009998 0.023589
8.72208 6.94103 7.60092 -0.032351 -0.043641 -0.027042
1.02257 7.88053 1.32921 -0.130208 -0.049347 -0.072322
7.75829 2.51922 6.61474 0.041748 0.015229 0.076480
9.19756 2.63185 8.84377 0.080514 -0.064224 -0.063377
6.85904 5.22165 2.88364 0.015495 -0.039665 -0.055928
4.79273 8.37503 4.15151 -0.035159 0.041385 -0.071272
5.05380 8.66459 6.80566 -0.061568 0.167070 0.039216
9.84754 8.58560 5.29126 0.092368 0.143356 0.227076
3.47285 8.90903 1.94623 -0.001593 -0.117852 0.075080
5.54708 0.39619 3.00823 0.032873 -0.023772 -0.006045
0.75420 5.92478 6.58834 -0.000515 0.089541 0.093749
10.02898 3.54823 6.41306 -0.075894 0.048127 0.121173
8.97755 5.19411 4.59230 -0.084696 0.038294 -0.016842
9.63753 0.61816 0.33879 0.016499 0.013786 0.010532
6.72967 9.96896 9.58019 -0.076255 -0.053399 0.105943
9.30465 -0.01082 3.18151 0.044148 0.105677 0.036920
1.89064 4.26852 0.24253 0.215247 -0.208607 -0.043493
9.23025 10.10728 7.82376 -0.045229 0.007858 0.015338
4.05470 5.53626 3.61202 -0.023949 0.018247 -0.262557
7.20619 9.36335 5.24556 0.141866 0.018235 -0.107510
9.44261 5.54598 1.71786 0.083589 -0.051255 -0.084887
8.54336 8.07511 0.41876 0.053001 -0.044196 0.017962
3.17064 0.00542 5.79928 -0.022039 0.123994 0.085320
1.40399 4.45872 4.39338 -0.030535 0.017103 -0.064646
1.15440 8.41093 7.45160 -0.003385 0.094047 -0.007222
7.64424 1.98498 1.75748 0.065234 -0.008879 0.024122
0.72933 0.94702 5.89953 0.121832 -0.118899 0.097060
3.04290 2.80361 5.34580 0.033052 0.040380 0.070704
3.67140 5.28403 5.01461 -0.008792 -0.231388 -0.059258
2.71172 4.12412 4.96014 0.089315 0.262420 0.111754
8.96490 9.00349 0.23698 -0.060771 -0.045185 0.042029
3.18344 9.31802 5.22774 0.004111 -0.004201 -0.027795
2.05073 8.12451 7.04247 -0.090260 0.047085 0.113085
7.67683 2.76559 1.08344 -0.037298 -0.069821 0.057888
0.03930 1.69308 5.98456 -0.029148 0.098888 0.064680
6.86011 9.60184 8.55463 0.049384 -0.011624 -0.114157
9.44782 0.72758 4.00384 0.034679 -0.064766 0.043979
1.41122 4.91876 9.66371 -0.134138 -0.023109 0.130989
8.35716 0.47597 7.42562 0.050973 0.003407 0.000485
4.43760 6.55877 3.51297 -0.050070 -0.070470 0.123905
7.60367 9.52032 6.25295 -0.028725 -0.067998 -0.037887
0.22057 5.14799 2.13297 -0.044387 0.030598 0.007940
7.60833 0.40892 9.81135 0.100150 0.033167 0.006903
0.18055 9.76645 3.07204 0.000587 0.003244 -0.054561
1.47479 4.40264 1.23774 -0.042086 0.037998 0.038995
8.88646 9.23120 8.38367 -0.026823 0.058041 -0.015002
3.17506 5.51767 2.92782 -0.058806 -0.081748 0.070880
6.78608 0.15494 4.90919 0.022520 -0.009840 -0.046466
9.04013 4.76749 1.04772 -0.006910 0.023991 0.074998
3.08912 6.09432 5.26583 0.033688 0.020824 0.100629
1.10763 3.77961 3.63891 -0.008518 0.062150 0.129457
4.01595 2.69676 5.64770 -0.147479 0.036012 -0.069759
-----------------------------------------------------------------------------------
total drift: 0.023259 -0.024764 -0.012382
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -630.2974337722 eV
energy without entropy= -630.2420070091 energy(sigma->0) = -630.27895818
d Force = 0.2215086E-01[ 0.189E-01, 0.254E-01] d Energy = 0.2209950E-01 0.514E-04
d Force =-0.5178288E+00[-0.413E+00,-0.623E+00] d Ewald =-0.5178201E+00-0.866E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.022100 1 .order -0.022151 -0.025387 -0.018915
(g-gl).g = 0.130E+00 g.g = 0.125E+00 gl.gl = 0.889E-01
g(Force) = 0.125E+00 g(Stress)= 0.000E+00 ortho =-0.898E-02
gamma = 1.45695
trial = 0.22741
opt step = 0.90962 (harmonic = 0.89194) maximal distance =0.06277280
next E = -630.330439 (d E = -0.05510)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.1957607E+00 (-0.1237202E+02)
number of electron 379.0000066 magnetization
augmentation part 18.6747103 magnetization
free energy = -0.630101676837E+03 energy without entropy= -0.630046204442E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 2) ---------------------------------------
eigenvalue-minimisations : 4362
total energy-change (2. order) :-0.2448635E+00 (-0.2764403E+00)
number of electron 379.0000066 magnetization
augmentation part 18.7010074 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8028
0.8028
free energy = -0.630346540373E+03 energy without entropy= -0.630291070648E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 3) ---------------------------------------
eigenvalue-minimisations : 4452
total energy-change (2. order) : 0.1425487E-01 (-0.4884160E-02)
number of electron 379.0000066 magnetization
augmentation part 18.6879620 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4125
1.0223 1.8028
free energy = -0.630332285499E+03 energy without entropy= -0.630276813870E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 4) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.6460165E-02 (-0.4684906E-02)
number of electron 379.0000066 magnetization
augmentation part 18.6743661 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2695
2.0908 0.9323 0.7853
free energy = -0.630325825334E+03 energy without entropy= -0.630270347106E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 5) ---------------------------------------
eigenvalue-minimisations : 4353
total energy-change (2. order) :-0.1526258E-03 (-0.1029402E-02)
number of electron 379.0000066 magnetization
augmentation part 18.6774564 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2762
2.3266 0.8757 0.9514 0.9514
free energy = -0.630325977959E+03 energy without entropy= -0.630270502066E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 6) ---------------------------------------
eigenvalue-minimisations : 4353
total energy-change (2. order) : 0.1538764E-03 (-0.4364847E-03)
number of electron 379.0000066 magnetization
augmentation part 18.6790304 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2605
2.3102 1.0111 1.0111 0.9851 0.9851
free energy = -0.630325824083E+03 energy without entropy= -0.630270351316E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 7) ---------------------------------------
eigenvalue-minimisations : 4353
total energy-change (2. order) : 0.3380726E-04 (-0.4452938E-04)
number of electron 379.0000066 magnetization
augmentation part 18.6801367 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3143
2.5166 1.3108 1.3108 0.9623 0.9623 0.8229
free energy = -0.630325790276E+03 energy without entropy= -0.630270316849E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 8) ---------------------------------------
eigenvalue-minimisations : 4344
total energy-change (2. order) :-0.6865692E-05 (-0.1172611E-04)
number of electron 379.0000066 magnetization
augmentation part 18.6804680 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3085
2.5627 0.9539 0.9539 1.4556 1.3805 0.9628 0.8903
free energy = -0.630325797141E+03 energy without entropy= -0.630270323667E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 9) ---------------------------------------
eigenvalue-minimisations : 2526
total energy-change (2. order) :-0.3461173E-07 (-0.9726499E-06)
number of electron 379.0000066 magnetization
augmentation part 18.6804680 magnetization
free energy = -0.630325797176E+03 energy without entropy= -0.630270323689E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.4782 2 -85.1071 3 -86.6290 4 -86.1318 5 -86.4670
6 -86.2664 7 -86.1539 8 -86.6270 9 -86.5430 10 -86.6313
11 -86.9617 12 -86.4458 13 -86.5891 14 -85.8375 15 -86.9556
16 -86.5315 17 -86.3836 18 -86.8482 19 -85.9747 20 -86.6236
21 -85.8796 22 -87.0719 23 -86.6717 24 -86.6281 25 -86.3252
26 -72.9419 27 -72.9859 28 -72.9184 29 -72.6535 30 -72.5588
31 -72.4536 32 -73.0143 33 -72.7772 34 -72.9749 35 -72.7984
36 -72.7238 37 -72.5702 38 -72.6227 39 -73.0221 40 -72.5858
41 -72.7666 42 -72.8101 43 -72.2865 44 -72.7245 45 -72.7474
46 -72.7015 47 -72.7964 48 -73.0474 49 -73.0426 50 -72.1306
51 -72.7443 52 -72.9473 53 -72.6790 54 -72.6786 55 -72.7596
56 -73.0511 57 -49.9359 58 -50.2492 59 -50.0074 60 -50.0069
61 -50.8958 62 -49.8977 63 -50.2429 64 -64.8902 65 -64.9593
66 -64.6731 67 -64.6827 68 -65.4961 69 -64.5775 70 -65.0687
71 -64.8445 72 -29.2233 73 -35.7424 74 -35.9068 75 -35.6885
76 -36.2735 77 -35.4942 78 -34.4509 79 -34.5217 80 -34.0222
81 -34.3957 82 -34.1633 83 -34.4280 84 -34.4090 85 -34.3829
86 -34.4857 87 -34.2918 88 -34.2912 89 -33.8490 90 -34.1940
91 -34.2943 92 -35.1770 93 -35.2005 94 -35.6018
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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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26.191 36.549 0.007 0.026 -0.003 0.014 0.049 -0.006
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4287.83732 -3958.77253 -3613.70897 463.38714 -238.00163 248.40930
Hartree 2533.13554 2668.28969 2940.97142 74.07834 -189.79441 75.43117
E(xc) -1642.15287 -1641.70978 -1642.55304 0.35076 -0.15786 0.87118
Local -3505.93430 -3919.08692 -4561.63178 -505.15215 429.05967 -293.29785
n-local -106.14875 -102.74002 -99.24063 14.96448 0.90920 -3.02363
augment 91.11274 89.04507 87.20368 -3.26422 -0.88012 -0.78791
Kinetic 6445.45042 6391.53085 6414.34804 -55.91153 -4.97314 -35.02285
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.0031415 3.9340278 2.7663726 -11.5471863 -3.8382963 -7.4205900
in kB 7.6431475 6.0098950 4.2261035 -17.6402864 -5.8636489 -11.3362103
external PRESSURE = 5.9597153 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 -.105E+03 -.309E+01 0.000E+00 -.354E-12 0.160E-13 -.159E+02 0.105E+03 0.313E+01 0.979E-02 0.123E-01 -.183E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.38918 6.34663 8.52335 0.170762 -0.099014 0.088380
7.85693 5.53888 8.13580 -0.045272 0.004628 -0.323204
3.72451 4.45473 -0.04297 0.126640 0.185540 -0.105287
2.04107 8.20941 2.56716 0.178678 -0.007751 0.071724
6.82782 8.38325 0.34736 0.030230 0.093881 0.099692
6.14156 5.48291 6.57757 -0.036755 0.167684 0.024097
2.22547 1.29482 5.16429 0.161370 -0.270063 0.051580
5.36589 4.58518 2.70372 0.112504 0.024302 -0.122608
5.41623 1.06951 9.46537 -0.141086 0.001961 -0.157716
0.17086 4.86026 5.47637 0.035077 0.040642 -0.062491
4.43092 0.03819 6.94391 -0.094271 0.081079 -0.132313
2.20951 2.52055 9.89483 -0.058747 -0.099391 -0.106826
9.94888 1.19313 8.98687 -0.018420 0.011448 0.030929
8.62027 8.80204 4.22229 0.176127 0.147977 0.128456
5.95250 1.72678 2.17608 -0.160882 -0.114062 0.100155
9.89656 7.01037 0.64315 -0.082481 -0.012365 0.129781
8.79973 3.51000 7.51269 -0.045885 0.080894 0.139208
6.19771 2.52817 7.05517 -0.204246 -0.188345 0.090366
1.27646 2.02328 2.42960 -0.086781 0.166003 -0.330172
5.82760 8.19988 5.39067 -0.039078 0.099673 0.138759
0.25021 9.58048 6.52846 -0.114349 0.019054 0.022912
4.92870 9.06816 2.66756 -0.023570 0.095558 -0.009876
0.19957 6.97954 7.74130 -0.042477 0.016224 -0.026667
8.36784 5.81966 3.19688 -0.120581 0.085952 -0.069055
9.17777 1.19026 1.84015 0.117640 -0.021483 0.039440
5.83325 7.41638 9.63508 -0.068985 0.058406 -0.027744
4.02128 5.60288 8.99328 -0.025488 -0.068834 0.259078
4.85326 4.67316 1.12326 0.173662 -0.153396 -0.069585
2.00439 1.05194 3.54685 0.078263 -0.133492 -0.014366
2.22222 1.63980 1.12172 0.014466 0.164295 -0.114960
3.72041 2.96289 9.31812 -0.299816 -0.175940 0.098758
5.53377 3.92882 6.53433 -0.138014 0.036722 -0.140702
6.10287 8.32205 1.83027 0.115397 -0.017299 -0.186627
6.26455 6.62982 5.39972 -0.049611 -0.184493 -0.080575
4.20650 0.38163 8.53629 -0.006233 0.019589 -0.099379
5.07303 1.58619 0.80543 0.097967 0.014785 0.210195
8.34438 7.42983 3.42172 -0.121784 -0.270754 -0.079116
6.13141 2.33229 8.66979 0.113721 0.146706 -0.128377
5.41932 1.26071 6.39002 0.072788 -0.067544 0.023805
0.36313 6.53541 9.32938 0.059805 -0.079856 -0.082985
1.37582 1.59376 8.83124 0.130820 0.139991 0.053590
5.42971 2.99015 3.07049 0.119710 -0.160828 -0.086863
8.71290 6.95377 7.59307 -0.099135 -0.108174 -0.000384
1.02001 7.85883 1.30944 -0.105044 0.023564 -0.120019
7.75683 2.54257 6.62111 0.151254 0.034078 0.104613
9.18413 2.65089 8.86582 0.053052 -0.075177 -0.041864
6.87638 5.20292 2.88598 -0.045257 0.007661 -0.083872
4.77113 8.36586 4.14431 -0.052505 0.135872 -0.072575
5.06007 8.66299 6.79886 -0.038898 0.133135 -0.011479
9.85390 8.59640 5.29970 0.002802 0.146175 0.157049
3.46667 8.90816 1.93400 -0.034317 -0.125930 0.022490
5.52473 0.39769 3.01600 0.064744 0.061487 -0.057884
0.75038 5.94301 6.57844 -0.010650 -0.101274 -0.028428
10.03939 3.55233 6.43992 -0.053995 0.111146 0.065902
8.97935 5.18228 4.59380 0.085316 -0.064500 0.131284
9.62974 0.61887 0.34343 -0.014978 0.022039 0.012336
6.72466 9.96510 9.57868 0.015871 -0.080920 0.128753
9.31464 -0.02161 3.18151 0.093924 0.102906 0.048706
1.91001 4.28570 0.25525 0.040214 -0.119538 0.145297
9.21756 10.12835 7.82408 0.065165 -0.023411 -0.107304
4.05795 5.53604 3.59773 -0.074673 -0.016253 -0.362147
7.20559 9.35248 5.23255 0.038552 0.030621 -0.146621
9.45025 5.53251 1.71332 0.133640 0.045494 -0.116689
8.53877 8.07098 0.41693 -0.031430 -0.151111 0.034278
3.16749 0.00678 5.80902 0.079552 -0.104164 -0.003420
1.40387 4.45420 4.39326 0.028834 -0.123031 -0.074117
1.14241 8.41991 7.46531 -0.099833 0.132107 0.076039
7.63768 1.97636 1.77302 -0.051653 0.084622 -0.048148
0.74075 0.95990 5.90991 -0.119403 0.054001 0.124274
3.06087 2.80773 5.35177 -0.211708 0.290766 -0.054681
3.66117 5.30341 4.99921 -0.006853 -0.179194 -0.043714
2.71828 4.12773 4.95505 0.096116 0.170614 0.169332
8.96210 8.99487 0.23170 -0.038788 0.046334 0.023474
3.19347 9.31933 5.22643 -0.020635 0.220289 0.095847
2.04806 8.14551 7.07719 0.031003 0.006424 0.073951
7.66829 2.76259 1.10364 -0.009161 -0.099022 0.081551
0.04284 1.70677 5.98677 0.120161 -0.065796 0.059250
6.85274 9.59668 8.55119 0.024828 -0.008732 -0.049219
9.47467 0.71445 4.00442 0.015532 -0.093773 0.018632
1.41165 4.96065 9.70448 -0.028522 -0.149984 0.225809
8.34709 0.49392 7.41460 0.054390 -0.024881 0.017134
4.42861 6.55949 3.47730 -0.033563 -0.028956 0.161704
7.59912 9.49905 6.24112 -0.012028 -0.058768 0.039463
0.23845 5.16001 2.12839 -0.033941 0.017926 -0.003777
7.60955 0.40093 9.80397 0.043120 0.008054 0.009362
0.19107 9.75321 3.05316 -0.090648 0.010768 -0.035504
1.52167 4.39398 1.27420 0.037434 0.041165 -0.181733
8.87643 9.25049 8.38385 -0.037873 0.077590 -0.043781
3.19047 5.49583 2.89651 -0.074241 -0.081497 0.146973
6.79442 0.14988 4.90288 0.024014 0.009857 -0.056399
9.06111 4.73877 1.05751 -0.023743 -0.017796 0.031645
3.05653 6.11035 5.21756 0.102032 -0.056705 0.126170
1.10851 3.77046 3.63401 0.012228 0.129457 0.206627
4.02969 2.70460 5.65531 -0.021113 0.026351 -0.037598
-----------------------------------------------------------------------------------
total drift: 0.013621 0.014110 0.034015
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -630.3257971759 eV
energy without entropy= -630.2703236891 energy(sigma->0) = -630.30730601
d Force = 0.2770480E-01[-0.133E-02, 0.567E-01] d Energy = 0.2836340E-01-0.659E-03
d Force =-0.2958190E+00[ 0.646E+00,-0.124E+01] d Ewald =-0.2940394E+00-0.178E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.1590030E-01 (-0.3234088E+01)
number of electron 379.0000120 magnetization
augmentation part 18.6804011 magnetization
free energy = -0.630309896844E+03 energy without entropy= -0.630254399749E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 2) ---------------------------------------
eigenvalue-minimisations : 4389
total energy-change (2. order) :-0.6350703E-01 (-0.7186882E-01)
number of electron 379.0000120 magnetization
augmentation part 18.6857727 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8363
0.8363
free energy = -0.630373403874E+03 energy without entropy= -0.630317911625E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 3) ---------------------------------------
eigenvalue-minimisations : 4470
total energy-change (2. order) : 0.3989605E-02 (-0.1265435E-02)
number of electron 379.0000120 magnetization
augmentation part 18.6828943 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4401
1.0246 1.8555
free energy = -0.630369414269E+03 energy without entropy= -0.630313921267E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 4) ---------------------------------------
eigenvalue-minimisations : 4425
total energy-change (2. order) : 0.1691760E-02 (-0.1282256E-02)
number of electron 379.0000120 magnetization
augmentation part 18.6795212 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2666
2.0738 0.9557 0.7702
free energy = -0.630367722509E+03 energy without entropy= -0.630312226487E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 5) ---------------------------------------
eigenvalue-minimisations : 4380
total energy-change (2. order) :-0.2540179E-04 (-0.2830240E-03)
number of electron 379.0000120 magnetization
augmentation part 18.6804491 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2670
2.3090 0.8734 0.9428 0.9428
free energy = -0.630367747911E+03 energy without entropy= -0.630312253330E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 6) ---------------------------------------
eigenvalue-minimisations : 4380
total energy-change (2. order) : 0.4048350E-04 (-0.1189593E-03)
number of electron 379.0000120 magnetization
augmentation part 18.6807786 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2554
2.3117 1.0249 1.0249 0.9579 0.9579
free energy = -0.630367707428E+03 energy without entropy= -0.630312214233E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 7) ---------------------------------------
eigenvalue-minimisations : 4281
total energy-change (2. order) : 0.8567196E-05 (-0.1160156E-04)
number of electron 379.0000120 magnetization
augmentation part 18.6811464 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3239
2.5526 1.5148 1.1892 0.8132 0.9366 0.9366
free energy = -0.630367698860E+03 energy without entropy= -0.630312205495E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 8) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.4555077E-06 (-0.2530018E-05)
number of electron 379.0000120 magnetization
augmentation part 18.6811464 magnetization
free energy = -0.630367699316E+03 energy without entropy= -0.630312206021E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
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86 -34.5032 87 -34.2709 88 -34.2921 89 -33.9056 90 -34.2228
91 -34.2992 92 -35.1557 93 -35.2205 94 -35.5737
E-fermi : 4.2318 XC(G=0): -9.0444 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.5000 0.0000 0.0000
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soft charge-density along one line, spin component 1
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4298.91007 -3952.09426 -3606.95396 469.72157 -235.20642 246.89955
Hartree 2523.63447 2673.72604 2946.99270 77.41003 -188.59487 74.86449
E(xc) -1642.20333 -1641.78553 -1642.64440 0.36294 -0.15219 0.87144
Local -3485.45918 -3931.09246 -4574.60854 -514.38131 425.08558 -291.29921
n-local -106.29887 -102.73336 -99.17980 14.84531 0.93324 -3.08775
augment 91.11143 89.07708 87.25411 -3.26009 -0.90188 -0.77048
Kinetic 6445.44347 6391.87569 6415.09858 -56.23559 -5.14624 -34.69443
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.6955937 4.3508643 3.3363553 -11.5371443 -3.9827738 -7.2163813
in kB 7.1733161 6.6466835 5.0968488 -17.6249456 -6.0843627 -11.0242468
external PRESSURE = 6.3056161 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.407E+02 -.598E+02 -.224E+02 -.445E+02 0.651E+02 0.240E+02 0.400E+01 -.538E+01 -.148E+01 0.222E-03 0.147E-03 -.674E-03
0.233E+02 0.269E+02 0.532E+02 -.249E+02 -.303E+02 -.572E+02 0.159E+01 0.343E+01 0.417E+01 0.164E-03 -.208E-03 0.159E-03
-.409E+02 -.149E+00 -.109E+02 0.476E+02 -.416E+00 0.130E+02 -.683E+01 0.628E+00 -.211E+01 0.265E-03 -.649E-03 -.501E-04
-----------------------------------------------------------------------------------------------
0.148E+02 -.103E+03 -.384E+01 -.853E-13 0.378E-12 -.359E-12 -.149E+02 0.103E+03 0.385E+01 0.204E-02 -.130E-01 0.224E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.41512 6.33035 8.53248 0.127401 -0.076398 0.127891
7.84789 5.54356 8.11515 -0.057839 0.026574 -0.315059
3.73605 4.45154 -0.04472 -0.019851 0.033386 -0.030074
2.03965 8.20677 2.55627 0.076826 -0.052322 0.052527
6.82500 8.38327 0.35240 0.005037 0.022912 -0.027474
6.12833 5.48796 6.56299 -0.081749 0.103885 0.033250
2.23262 1.29527 5.16953 0.023380 -0.111650 -0.009681
5.37093 4.58532 2.70135 0.157653 -0.091455 -0.091951
5.41164 1.06817 9.46408 -0.051988 0.083056 -0.016510
0.17448 4.85655 5.47827 -0.002454 0.051152 -0.076759
4.43331 0.03680 6.94322 -0.072312 0.078361 -0.100366
2.20341 2.52458 9.89898 -0.014900 0.046707 -0.035923
9.94007 1.20113 8.99162 0.104993 -0.034932 -0.006787
8.62542 8.80057 4.22475 0.188640 -0.039986 -0.020787
5.94591 1.72410 2.17946 -0.054558 -0.036578 0.092628
9.89080 7.00542 0.63936 -0.047951 -0.075857 0.062630
8.80015 3.51735 7.52299 -0.044656 0.027768 0.057381
6.19343 2.52834 7.05614 -0.030872 -0.012067 0.011356
1.26863 2.02606 2.43246 -0.046462 0.085601 -0.189523
5.82178 8.20040 5.38508 -0.015924 0.044419 0.054440
0.24981 9.58748 6.53088 -0.097034 0.092922 0.126945
4.92230 9.06992 2.66586 0.036082 0.055827 -0.024430
0.19486 6.98181 7.73761 -0.037915 0.017905 0.017111
8.37505 5.81461 3.19405 -0.095466 -0.039067 0.020710
9.17340 1.18572 1.84385 0.098283 0.054598 0.029164
5.81819 7.41896 9.64552 -0.016696 0.063900 -0.032031
4.03767 5.58497 8.98710 0.070555 0.043008 0.148433
4.86442 4.67095 1.12093 0.196150 -0.160965 -0.085653
2.00722 1.05460 3.55167 0.029490 -0.064446 -0.085775
2.21283 1.64789 1.12559 0.043420 0.085560 -0.086950
3.71552 2.95258 9.32665 -0.174421 -0.153727 0.047828
5.52530 3.92773 6.52705 -0.069684 0.004687 -0.105803
6.10568 8.32528 1.83489 0.033562 0.026184 -0.073318
6.26254 6.62954 5.38203 -0.075248 -0.120710 -0.073785
4.20877 0.37693 8.53493 -0.065631 0.020905 -0.110728
5.07145 1.58330 0.80962 0.071055 -0.029889 0.026968
8.35880 7.42083 3.42074 -0.090946 0.009173 0.029905
6.12964 2.33452 8.67020 0.062318 0.086147 -0.072826
5.42287 1.25875 6.39096 0.058320 -0.104993 -0.003341
0.35340 6.52514 9.32345 0.034567 -0.056870 -0.096000
1.37019 1.60508 8.83767 -0.043183 0.023918 -0.042017
5.42831 2.98830 3.07257 0.089175 -0.051553 -0.077042
8.70668 6.95808 7.58924 -0.089793 -0.093039 -0.005989
1.01692 7.84867 1.29770 0.006260 0.105199 -0.030004
7.75878 2.55455 6.62605 0.000529 0.020116 0.140516
9.17852 2.65884 8.87582 0.033701 -0.054268 0.001931
6.88404 5.19393 2.88564 -0.040849 0.040226 -0.088971
4.75968 8.36377 4.13952 -0.013770 0.156427 0.011254
5.06244 8.66455 6.79534 -0.022491 0.098351 -0.030799
9.85705 8.60423 5.30657 -0.058495 0.075734 0.054028
3.46306 8.90553 1.92843 0.006706 -0.095685 -0.028258
5.51497 0.39949 3.01877 0.031967 -0.042821 -0.001651
0.74834 5.95012 6.57312 -0.004833 -0.107296 -0.041355
10.04351 3.55629 6.45416 -0.046567 0.149554 0.055969
8.98173 5.17539 4.59684 0.056505 -0.049080 0.054732
9.62568 0.61960 0.34590 -0.019041 0.005103 -0.004415
6.72250 9.96179 9.58021 0.047772 -0.001757 0.016245
9.32116 -0.02506 3.18236 0.052081 0.022980 0.031507
1.92015 4.29197 0.26400 0.017735 -0.056418 0.087613
9.21252 10.13821 7.82235 0.080586 -0.015474 -0.084626
4.05823 5.53566 3.58441 -0.042985 -0.058001 -0.157481
7.20597 9.34773 5.22363 -0.011587 0.015930 -0.042133
9.45632 5.52674 1.70905 0.048827 0.049987 -0.064392
8.53598 8.06632 0.41664 -0.057406 -0.062323 0.015562
3.16735 0.00562 5.81371 0.087382 -0.045864 0.037648
1.40432 4.44984 4.39190 0.080983 -0.043446 0.064794
1.13482 8.42660 7.47332 -0.037937 0.083500 0.071427
7.63357 1.97365 1.77975 -0.049415 -0.046563 0.035807
0.74422 0.96712 5.91716 0.001727 -0.009883 0.075823
3.06591 2.81484 5.35372 -0.137897 0.116663 -0.001875
3.65607 5.30971 4.99093 0.051187 0.007168 -0.099093
2.72316 4.13248 4.95554 -0.029151 0.105385 0.090825
8.96006 8.99148 0.22953 -0.058863 -0.015390 0.033491
3.19800 9.32383 5.22748 -0.021430 0.134944 0.036092
2.04730 8.15586 7.09540 -0.012920 0.018074 0.097565
7.66397 2.75939 1.11491 0.001489 -0.004913 0.002536
0.04667 1.71229 5.98888 0.077261 -0.009566 0.073433
6.84959 9.59401 8.54864 0.006319 0.005763 0.055411
9.48803 0.70640 4.00504 0.027968 -0.049931 0.055615
1.41137 4.97843 9.72832 0.026389 -0.207088 0.255061
8.34313 0.50223 7.40952 0.041591 -0.019096 0.013887
4.42364 6.55934 3.46275 -0.027297 0.009918 0.149221
7.59669 9.48765 6.23605 -0.027774 -0.052602 0.007403
0.24656 5.16617 2.12609 0.008674 -0.000864 0.001629
7.61091 0.39718 9.80054 -0.012727 -0.011764 0.012363
0.19460 9.74694 3.04334 -0.074122 0.004022 -0.027640
1.54517 4.39048 1.28877 0.030872 0.051241 -0.152040
8.87088 9.26126 8.38317 -0.039902 0.073025 -0.050555
3.19668 5.48375 2.88383 -0.164176 -0.077759 0.088758
6.79890 0.14759 4.89881 0.022628 0.039114 -0.066152
9.07091 4.72446 1.06284 -0.017556 -0.026408 0.009520
3.04244 6.11717 5.19625 0.176685 -0.137550 0.113140
1.10916 3.76827 3.63525 -0.009366 0.069101 0.144308
4.03601 2.70888 5.65836 -0.094640 0.062234 -0.066253
-----------------------------------------------------------------------------------
total drift: -0.003692 0.010144 0.018461
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -630.3676993159 eV
energy without entropy= -630.3122060205 energy(sigma->0) = -630.34920155
d Force = 0.4183071E-01[ 0.281E-01, 0.556E-01] d Energy = 0.4190214E-01-0.714E-04
d Force =-0.2360782E+01[-0.216E+01,-0.256E+01] d Ewald =-0.2360625E+01-0.157E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.041902 1 .order -0.041831 -0.055608 -0.028053
(g-gl).g = 0.114E+00 g.g = 0.155E+00 gl.gl = 0.125E+00
g(Force) = 0.155E+00 g(Stress)= 0.000E+00 ortho =-0.196E-02
gamma = 0.91370
trial = 0.36385
opt step = 0.73428 (harmonic = 0.73428) maximal distance =0.05234843
next E = -630.381908 (d E = -0.05611)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.4625121E-01 (-0.3352456E+01)
number of electron 379.0000101 magnetization
augmentation part 18.6802607 magnetization
free energy = -0.630321447654E+03 energy without entropy= -0.630265931889E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 2) ---------------------------------------
eigenvalue-minimisations : 4407
total energy-change (2. order) :-0.6585486E-01 (-0.7450767E-01)
number of electron 379.0000101 magnetization
augmentation part 18.6859542 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8381
0.8381
free energy = -0.630387302513E+03 energy without entropy= -0.630331791500E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 3) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.4124269E-02 (-0.1319447E-02)
number of electron 379.0000101 magnetization
augmentation part 18.6829689 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4392
1.0246 1.8539
free energy = -0.630383178244E+03 energy without entropy= -0.630327666853E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 4) ---------------------------------------
eigenvalue-minimisations : 4425
total energy-change (2. order) : 0.1751914E-02 (-0.1322091E-02)
number of electron 379.0000101 magnetization
augmentation part 18.6794118 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2674
2.0764 0.9539 0.7718
free energy = -0.630381426330E+03 energy without entropy= -0.630325912101E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 5) ---------------------------------------
eigenvalue-minimisations : 4389
total energy-change (2. order) :-0.2801642E-04 (-0.2927658E-03)
number of electron 379.0000101 magnetization
augmentation part 18.6803551 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2662
2.3099 0.8745 0.9402 0.9402
free energy = -0.630381454347E+03 energy without entropy= -0.630325941479E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 6) ---------------------------------------
eigenvalue-minimisations : 4371
total energy-change (2. order) : 0.4259987E-04 (-0.1211228E-03)
number of electron 379.0000101 magnetization
augmentation part 18.6807333 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2572
2.3107 1.0299 1.0299 0.9577 0.9577
free energy = -0.630381411747E+03 energy without entropy= -0.630325900211E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 7) ---------------------------------------
eigenvalue-minimisations : 4308
total energy-change (2. order) : 0.9066025E-05 (-0.1195127E-04)
number of electron 379.0000101 magnetization
augmentation part 18.6811065 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3250
2.5544 1.5227 1.1861 0.8139 0.9365 0.9365
free energy = -0.630381402681E+03 energy without entropy= -0.630325890975E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.4832036E-06 (-0.2610778E-05)
number of electron 379.0000101 magnetization
augmentation part 18.6811065 magnetization
free energy = -0.630381403164E+03 energy without entropy= -0.630325891518E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
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86 -34.5198 87 -34.2471 88 -34.2927 89 -33.9627 90 -34.2531
91 -34.3011 92 -35.1324 93 -35.2409 94 -35.5450
E-fermi : 4.2447 XC(G=0): -9.0432 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4309.80909 -3945.91218 -3600.23766 475.84823 -232.43618 245.31413
Hartree 2514.07881 2678.91963 2953.02107 80.67155 -187.27701 74.27146
E(xc) -1642.23968 -1641.84484 -1642.71952 0.37593 -0.14528 0.87164
Local -3465.09517 -3942.38387 -4587.56056 -523.34050 420.99169 -289.21353
n-local -106.36790 -102.69689 -99.09196 14.72515 0.91318 -3.16128
augment 91.09195 89.10223 87.29751 -3.25362 -0.92203 -0.75304
Kinetic 6445.31722 6392.15165 6415.75820 -56.52923 -5.29622 -34.35121
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.3538072 4.7134082 3.8447576 -11.5024862 -4.1718464 -7.0218287
in kB 6.6511792 7.2005307 5.8735197 -17.5719994 -6.3732032 -10.7270347
external PRESSURE = 6.5750765 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
0.138E+02 -.101E+03 -.471E+01 0.497E-12 0.167E-14 -.137E-12 -.139E+02 0.101E+03 0.474E+01 0.183E-02 -.136E-01 0.232E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.44153 6.31378 8.54177 0.075194 -0.023866 0.173172
7.83868 5.54832 8.09413 -0.045945 0.042879 -0.308406
3.74780 4.44829 -0.04650 -0.165151 -0.123889 0.051220
2.03821 8.20408 2.54518 -0.036296 -0.104470 0.040009
6.82214 8.38329 0.35752 -0.022676 -0.048865 -0.156115
6.11486 5.49311 6.54815 -0.149591 0.039868 0.059990
2.23990 1.29574 5.17486 -0.121617 0.052254 -0.074035
5.37606 4.58547 2.69894 0.201525 -0.209364 -0.059370
5.40698 1.06681 9.46277 0.036018 0.160295 0.128916
0.17817 4.85277 5.48021 -0.035716 0.057129 -0.086809
4.43574 0.03538 6.94253 -0.054328 0.081808 -0.069816
2.19719 2.52870 9.90321 0.034374 0.199925 0.039412
9.93110 1.20926 8.99646 0.231735 -0.078379 -0.042862
8.63066 8.79907 4.22725 0.208146 -0.216072 -0.173868
5.93921 1.72137 2.18290 0.052325 0.034578 0.090550
9.88494 7.00038 0.63551 -0.013552 -0.140182 -0.004500
8.80058 3.52483 7.53347 -0.051945 -0.021566 -0.011333
6.18908 2.52852 7.05713 0.151349 0.170433 -0.067090
1.26065 2.02890 2.43537 -0.013874 0.017920 -0.040875
5.81587 8.20093 5.37939 0.017373 -0.016051 -0.034069
0.24940 9.59460 6.53334 -0.083490 0.176711 0.233001
4.91579 9.07171 2.66414 0.111748 0.018213 -0.044316
0.19006 6.98412 7.73386 -0.033983 0.020781 0.059942
8.38239 5.80947 3.19116 -0.065137 -0.178250 0.100700
9.16894 1.18111 1.84762 0.083607 0.131304 0.030034
5.80285 7.42158 9.65614 0.037254 0.037580 -0.060732
4.05437 5.56673 8.98081 0.175701 0.155533 0.030904
4.87579 4.66870 1.11855 0.218949 -0.166957 -0.104870
2.01010 1.05732 3.55658 -0.017613 0.001296 -0.153959
2.20327 1.65612 1.12954 0.071890 0.004925 -0.056893
3.71054 2.94208 9.33533 -0.046394 -0.128931 -0.001260
5.51668 3.92662 6.51964 0.001985 -0.026575 -0.068897
6.10854 8.32858 1.83961 -0.050754 0.072223 0.044456
6.26049 6.62925 5.36401 -0.099865 -0.060060 -0.063784
4.21109 0.37215 8.53354 -0.126711 0.019371 -0.124849
5.06985 1.58037 0.81387 0.042723 -0.076311 -0.158560
8.37348 7.41166 3.41974 -0.063297 0.294669 0.138977
6.12783 2.33679 8.67062 0.009355 0.025320 -0.017880
5.42648 1.25675 6.39192 0.044168 -0.143987 -0.030488
0.34349 6.51469 9.31741 0.010008 -0.031219 -0.112301
1.36446 1.61660 8.84421 -0.221510 -0.095019 -0.143215
5.42687 2.98642 3.07468 0.058364 0.059098 -0.067153
8.70035 6.96247 7.58534 -0.082408 -0.077840 -0.012256
1.01378 7.83832 1.28575 0.120966 0.190640 0.060896
7.76075 2.56674 6.63108 -0.155312 0.002094 0.174097
9.17281 2.66694 8.88601 0.011825 -0.032091 0.048144
6.89183 5.18477 2.88530 -0.038166 0.073517 -0.094145
4.74803 8.36165 4.13465 0.024634 0.177685 0.096000
5.06486 8.66614 6.79176 -0.005246 0.062194 -0.050607
9.86026 8.61221 5.31356 -0.123095 -0.000391 -0.055497
3.45938 8.90285 1.92276 0.051657 -0.063474 -0.079474
5.50504 0.40134 3.02159 -0.001055 -0.153057 0.056692
0.74625 5.95735 6.56770 -0.000522 -0.115191 -0.054933
10.04771 3.56031 6.46866 -0.037981 0.189380 0.043457
8.98414 5.16837 4.59993 0.026116 -0.032892 -0.021540
9.62155 0.62034 0.34843 -0.020621 -0.011583 -0.023135
6.72029 9.95843 9.58176 0.079278 0.079725 -0.097670
9.32779 -0.02857 3.18322 0.011993 -0.056393 0.012530
1.93048 4.29836 0.27291 -0.008701 0.018083 0.030328
9.20738 10.14825 7.82058 0.089603 -0.007856 -0.061577
4.05851 5.53526 3.57085 -0.011352 -0.097346 0.050572
7.20636 9.34289 5.21455 -0.066165 0.000971 0.060771
9.46250 5.52086 1.70471 -0.037425 0.049885 -0.011951
8.53314 8.06158 0.41634 -0.084756 0.030119 -0.003407
3.16721 0.00443 5.81848 0.095618 0.010927 0.078651
1.40478 4.44540 4.39051 0.136051 0.040151 0.208020
1.12709 8.43342 7.48148 0.030186 0.034083 0.066022
7.62939 1.97088 1.78661 -0.046425 -0.183250 0.122524
0.74776 0.97448 5.92453 0.123709 -0.078987 0.025430
3.07104 2.82207 5.35570 -0.062998 -0.061565 0.052555
3.65087 5.31612 4.98251 0.106236 0.201316 -0.158820
2.72813 4.13732 4.95604 -0.162891 0.036239 0.009067
8.95798 8.98803 0.22733 -0.078820 -0.077617 0.043517
3.20261 9.32842 5.22854 -0.021847 0.049264 -0.025887
2.04653 8.16639 7.11394 -0.063973 0.030575 0.122182
7.65957 2.75614 1.12638 0.012680 0.093640 -0.079429
0.05057 1.71791 5.99103 0.033837 0.047604 0.086709
6.84637 9.59130 8.54605 -0.011691 0.019517 0.159897
9.50162 0.69821 4.00566 0.041452 -0.006056 0.091875
1.41107 4.99653 9.75258 0.089120 -0.273861 0.287759
8.33911 0.51069 7.40436 0.029395 -0.013371 0.010661
4.41858 6.55918 3.44795 -0.021340 0.048895 0.135531
7.59422 9.47604 6.23088 -0.044055 -0.045966 -0.026964
0.25482 5.17246 2.12375 0.049320 -0.018470 0.005578
7.61229 0.39336 9.79704 -0.069990 -0.032183 0.015446
0.19819 9.74056 3.03333 -0.060279 -0.001727 -0.019711
1.56910 4.38691 1.30361 0.027402 0.059644 -0.130883
8.86523 9.27221 8.38247 -0.041870 0.068300 -0.057831
3.20300 5.47145 2.87092 -0.255522 -0.075427 0.029249
6.80347 0.14525 4.89467 0.022442 0.067680 -0.075590
9.08090 4.70989 1.06826 -0.009412 -0.031195 -0.010755
3.02810 6.12411 5.17456 0.256730 -0.224229 0.101983
1.10981 3.76604 3.63652 -0.032112 0.006626 0.078912
4.04245 2.71324 5.66147 -0.168565 0.099165 -0.095969
-----------------------------------------------------------------------------------
total drift: -0.034972 0.010165 0.030358
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -630.3814031639 eV
energy without entropy= -630.3258915175 energy(sigma->0) = -630.36289928
d Force = 0.1377325E-01[-0.101E-02, 0.286E-01] d Energy = 0.1370385E-01 0.694E-04
d Force =-0.1999512E+01[-0.180E+01,-0.220E+01] d Ewald =-0.1999190E+01-0.322E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.1493293E-01 (-0.3169818E+01)
number of electron 379.0000030 magnetization
augmentation part 18.6838891 magnetization
free energy = -0.630366469747E+03 energy without entropy= -0.630310937332E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 2) ---------------------------------------
eigenvalue-minimisations : 4398
total energy-change (2. order) :-0.6187416E-01 (-0.7034579E-01)
number of electron 379.0000031 magnetization
augmentation part 18.6882195 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8368
0.8368
free energy = -0.630428343904E+03 energy without entropy= -0.630372814675E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 3) ---------------------------------------
eigenvalue-minimisations : 4461
total energy-change (2. order) : 0.3834632E-02 (-0.1283830E-02)
number of electron 379.0000031 magnetization
augmentation part 18.6857070 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4297
1.0230 1.8364
free energy = -0.630424509272E+03 energy without entropy= -0.630368979597E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 4) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.1702634E-02 (-0.1178377E-02)
number of electron 379.0000031 magnetization
augmentation part 18.6825068 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2822
2.1109 0.9324 0.8033
free energy = -0.630422806638E+03 energy without entropy= -0.630367275153E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 5) ---------------------------------------
eigenvalue-minimisations : 4380
total energy-change (2. order) :-0.5690911E-04 (-0.2775165E-03)
number of electron 379.0000031 magnetization
augmentation part 18.6832560 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2337
2.2790 0.8611 0.8974 0.8974
free energy = -0.630422863547E+03 energy without entropy= -0.630367332929E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 6) ---------------------------------------
eigenvalue-minimisations : 4398
total energy-change (2. order) : 0.5426998E-04 (-0.1051998E-03)
number of electron 379.0000031 magnetization
augmentation part 18.6836825 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2565
2.3054 1.0473 1.0473 0.9413 0.9413
free energy = -0.630422809277E+03 energy without entropy= -0.630367279677E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 7) ---------------------------------------
eigenvalue-minimisations : 4335
total energy-change (2. order) : 0.1086426E-04 (-0.9937112E-05)
number of electron 379.0000031 magnetization
augmentation part 18.6839499 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3396
2.6018 1.6305 1.1558 0.8215 0.9141 0.9141
free energy = -0.630422798413E+03 energy without entropy= -0.630367268522E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 8) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) : 0.2540881E-05 (-0.2271908E-05)
number of electron 379.0000031 magnetization
augmentation part 18.6839499 magnetization
free energy = -0.630422795872E+03 energy without entropy= -0.630367265916E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
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6 -86.1848 7 -86.1660 8 -86.6278 9 -86.5900 10 -86.6087
11 -86.9251 12 -86.3732 13 -86.6180 14 -85.8648 15 -86.9215
16 -86.5289 17 -86.4129 18 -86.8771 19 -85.9727 20 -86.6314
21 -85.8610 22 -87.0994 23 -86.7090 24 -86.6579 25 -86.3289
26 -72.8176 27 -72.9024 28 -72.9256 29 -72.5718 30 -72.5712
31 -72.4497 32 -72.9571 33 -72.7990 34 -72.9428 35 -72.8115
36 -72.7262 37 -72.5679 38 -72.6453 39 -73.0541 40 -72.5786
41 -72.7703 42 -72.8065 43 -72.3914 44 -72.7144 45 -72.7323
46 -72.7640 47 -72.8419 48 -73.0330 49 -73.0158 50 -72.1784
51 -72.8024 52 -72.9888 53 -72.6713 54 -72.6841 55 -72.7253
56 -73.0715 57 -49.9227 58 -50.2605 59 -49.9619 60 -50.0103
61 -50.9168 62 -49.9136 63 -50.2659 64 -64.9289 65 -65.0016
66 -64.6725 67 -64.6792 68 -65.4794 69 -64.5705 70 -65.0372
71 -64.8821 72 -29.1950 73 -35.7533 74 -36.0081 75 -35.6521
76 -36.3018 77 -35.5059 78 -34.3742 79 -34.5682 80 -33.9624
81 -34.3854 82 -34.1912 83 -34.4125 84 -34.4442 85 -34.3448
86 -34.5343 87 -34.3012 88 -34.3049 89 -33.9676 90 -34.2175
91 -34.3351 92 -35.1741 93 -35.2606 94 -35.5459
E-fermi : 4.2316 XC(G=0): -9.0417 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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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 -4308.61456 -3944.73150 -3597.11380 484.43647 -227.26089 241.23693
Hartree 2509.03974 2683.36667 2958.62725 85.08709 -184.61643 73.39125
E(xc) -1642.38140 -1641.98176 -1642.85522 0.38193 -0.12965 0.87936
Local -3460.34894 -3948.63473 -4596.76699 -535.91180 413.46089 -284.54856
n-local -105.88826 -102.95133 -99.48783 14.88704 0.83752 -3.39644
augment 91.04668 89.15926 87.37271 -3.26168 -0.94636 -0.73291
Kinetic 6445.14512 6393.11926 6417.01854 -57.13292 -5.74970 -33.98983
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.3760470 4.7235427 4.1723181 -11.5138855 -4.4046061 -7.1602098
in kB 8.2128240 7.2160130 6.3739238 -17.5894137 -6.7287831 -10.9384354
external PRESSURE = 7.2675869 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
-----------------------------------------------------------------------------------------------
-.158E+02 0.507E+01 0.470E+02 0.157E+02 -.593E+01 -.521E+02 0.176E+00 0.910E+00 0.521E+01 0.155E-02 -.392E-02 0.203E-02
0.284E+02 0.481E+02 -.854E+02 -.338E+02 -.521E+02 0.840E+02 0.532E+01 0.405E+01 0.111E+01 0.139E-02 -.244E-02 0.173E-02
0.553E+02 -.724E+02 -.296E+02 -.606E+02 0.735E+02 0.290E+02 0.523E+01 -.114E+01 0.709E+00 -.990E-03 -.116E-02 0.252E-02
0.282E+02 0.511E+02 -.723E+02 -.302E+02 -.535E+02 0.816E+02 0.204E+01 0.237E+01 -.925E+01 -.313E-02 -.152E-02 -.829E-04
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-----------------------------------------------------------------------------------------------
0.155E+02 -.994E+02 -.377E+01 -.213E-12 0.235E-13 0.231E-13 -.155E+02 0.994E+02 0.380E+01 0.194E-01 0.808E-02 -.109E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.46781 6.29778 8.55411 0.085992 0.044924 0.120564
7.82909 5.55368 8.06795 -0.044012 0.014961 -0.269203
3.75529 4.44264 -0.04708 -0.058351 -0.085428 0.035972
2.03610 8.19935 2.53566 -0.020016 -0.099337 0.063289
6.81898 8.38227 0.35901 -0.086853 -0.023786 -0.151034
6.09911 5.49876 6.53555 -0.239466 0.017422 0.039081
2.24414 1.29728 5.17828 -0.091444 0.101332 -0.110161
5.38512 4.58119 2.69543 0.031309 -0.098692 -0.025116
5.40338 1.06892 9.46427 0.072117 0.048733 -0.038045
0.18086 4.85045 5.48018 -0.018590 0.056999 0.008545
4.43686 0.03578 6.94040 0.056329 0.027724 0.025369
2.19210 2.53676 9.90799 -0.100118 0.055144 -0.025152
9.92761 1.21522 9.00008 0.091152 -0.110666 -0.031829
8.63996 8.79310 4.22592 0.030033 -0.050345 -0.060074
5.93405 1.71955 2.18803 0.070927 -0.065430 0.005467
9.87917 6.99271 0.63181 0.075524 -0.017901 -0.080604
8.79988 3.53138 7.54303 -0.010372 -0.060161 0.004645
6.18821 2.53228 7.05664 0.011951 0.086051 -0.086386
1.25290 2.03193 2.43722 0.039083 -0.047931 0.064656
5.81070 8.20109 5.37335 0.032715 -0.020464 -0.069346
0.24725 9.60499 6.54057 -0.028748 0.040061 0.132359
4.91206 9.07376 2.66159 0.022708 -0.095783 -0.005923
0.18486 6.98672 7.73162 -0.004700 0.000891 -0.043657
8.38788 5.80090 3.19060 -0.021436 0.025444 0.145434
9.16655 1.17956 1.85178 0.064713 0.088341 0.011687
5.78930 7.42484 9.66480 0.082902 0.007786 -0.076483
4.07370 5.55295 8.97558 0.108862 0.064549 0.077980
4.89104 4.66307 1.11411 0.167893 -0.195570 -0.156761
2.01242 1.05988 3.55792 -0.058134 0.063619 -0.145640
2.19585 1.66393 1.13202 0.067066 -0.031104 -0.033131
3.70490 2.92954 9.34343 0.084277 -0.028182 -0.048388
5.50866 3.92502 6.51125 0.051941 -0.013299 -0.048937
6.11014 8.33319 1.84495 -0.009864 0.052566 0.002191
6.25646 6.62771 5.34581 -0.111500 -0.021448 -0.040620
4.21058 0.36809 8.52961 -0.083795 0.091029 -0.003010
5.06925 1.57601 0.81451 0.037792 -0.036244 -0.020939
8.38587 7.40931 3.42174 -0.067602 -0.042432 0.024121
6.12634 2.33944 8.67064 -0.039216 0.011209 0.003699
5.43079 1.25184 6.39218 0.143000 0.024729 -0.011831
0.33444 6.50426 9.30938 -0.016858 -0.020956 0.003498
1.35442 1.62537 8.84730 -0.051419 -0.018727 -0.090403
5.42677 2.98590 3.07524 0.036181 0.031559 -0.008298
8.69269 6.96493 7.58143 -0.010445 -0.012904 -0.034034
1.01339 7.83268 1.27586 0.053368 0.149859 0.017356
7.75932 2.57819 6.63946 -0.087006 -0.010256 0.116631
9.16772 2.67384 8.89655 -0.005837 -0.026735 0.050947
6.89831 5.17776 2.88300 0.036383 0.102756 -0.081220
4.73765 8.36342 4.13212 0.028334 0.174042 0.096024
5.06700 8.66894 6.78734 0.010008 -0.002080 -0.058044
9.86066 8.61965 5.31893 -0.033323 -0.003992 0.030486
3.45703 8.89901 1.91579 0.077700 -0.044090 -0.077654
5.49573 0.39983 3.02543 0.020222 -0.020688 0.054196
0.74429 5.96168 6.56148 -0.018850 -0.009096 0.015469
10.05083 3.56808 6.48315 -0.045199 0.158192 0.010004
8.98696 5.16111 4.60237 -0.041643 -0.018639 -0.117555
9.61724 0.62079 0.35030 -0.021609 -0.005440 -0.016099
6.71991 9.95697 9.58115 -0.015085 0.114916 -0.067318
9.33425 -0.03305 3.18430 -0.022553 -0.006180 -0.019419
1.93995 4.30471 0.28188 0.049017 -0.021216 0.039065
9.20448 10.15747 7.81764 0.006417 0.049911 0.037001
4.05853 5.53283 3.55923 0.036950 -0.042593 0.055981
7.20532 9.33838 5.20735 0.008817 -0.016208 0.004021
9.46748 5.51643 1.70039 -0.073336 -0.042833 0.086114
8.52870 8.05777 0.41599 -0.039894 -0.024803 -0.003527
3.16910 0.00355 5.82461 -0.071584 0.122411 -0.039540
1.40808 4.44210 4.39361 0.002891 0.073919 0.163909
1.12050 8.44051 7.49051 -0.029490 -0.005596 0.078230
7.62450 1.96443 1.79560 -0.007219 -0.043977 0.007405
0.75367 0.97969 5.93196 0.060093 0.005079 0.005677
3.07451 2.82754 5.35867 -0.139504 -0.089802 0.021645
3.64825 5.32637 4.97128 0.181912 -0.032743 -0.118822
2.72934 4.14261 4.95670 -0.032611 -0.042434 0.023843
8.95436 8.98316 0.22619 -0.066436 -0.064426 0.042398
3.20645 9.33374 5.22899 -0.013201 -0.017409 -0.062116
2.04446 8.17689 7.13387 -0.037798 0.028663 0.110568
7.65572 2.75507 1.13543 0.005178 -0.030307 0.018507
0.05493 1.72416 5.99487 0.081625 0.012450 0.086417
6.84312 9.58917 8.54701 -0.013061 0.003106 0.114922
9.51522 0.69042 4.00818 0.040338 -0.012369 0.084557
1.41268 5.00768 9.78135 0.042082 -0.178303 0.157484
8.33596 0.51832 7.39976 0.034597 -0.008405 0.009554
4.41340 6.56007 3.43697 -0.035323 0.007046 0.089515
7.59097 9.46422 6.22548 -0.046631 -0.027588 -0.019766
0.26359 5.17794 2.12168 0.027480 -0.013358 -0.010910
7.61210 0.38911 9.79410 -0.030732 0.001961 0.030923
0.20028 9.73456 3.02356 0.000790 -0.017291 -0.019478
1.59206 4.38484 1.31473 0.000321 0.063032 -0.014642
8.85906 9.28390 8.38061 -0.036768 0.049085 -0.057098
3.20351 5.45836 2.85947 -0.234176 -0.063467 0.025266
6.80822 0.14450 4.88920 0.032861 0.043282 -0.057396
9.09003 4.69561 1.07310 0.006211 -0.008400 -0.012690
3.02011 6.12586 5.15642 0.184676 -0.059347 0.118727
1.10975 3.76410 3.63937 -0.013803 -0.005789 0.072198
4.04491 2.71942 5.66234 -0.107126 0.097872 -0.075302
-----------------------------------------------------------------------------------
total drift: -0.017287 0.042571 0.014445
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -630.4227958721 eV
energy without entropy= -630.3672659158 energy(sigma->0) = -630.40428589
d Force = 0.4153244E-01[ 0.265E-01, 0.566E-01] d Energy = 0.4139271E-01 0.140E-03
d Force =-0.5498866E+01[-0.528E+01,-0.572E+01] d Ewald =-0.5499208E+01 0.342E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.041393 1 .order -0.041532 -0.056608 -0.026457
(g-gl).g = 0.122E+00 g.g = 0.131E+00 gl.gl = 0.155E+00
g(Force) = 0.131E+00 g(Stress)= 0.000E+00 ortho =-0.274E-02
gamma = 0.79103
trial = 0.43793
opt step = 0.84397 (harmonic = 0.82221) maximal distance =0.05544548
next E = -630.434949 (d E = -0.05355)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.3812352E-01 (-0.2725925E+01)
number of electron 378.9999943 magnetization
augmentation part 18.6855092 magnetization
free energy = -0.630384674896E+03 energy without entropy= -0.630329127077E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 2) ---------------------------------------
eigenvalue-minimisations : 4425
total energy-change (2. order) :-0.5326775E-01 (-0.6043612E-01)
number of electron 378.9999943 magnetization
augmentation part 18.6893137 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8376
0.8376
free energy = -0.630437942643E+03 energy without entropy= -0.630382397583E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 3) ---------------------------------------
eigenvalue-minimisations : 4470
total energy-change (2. order) : 0.3304274E-02 (-0.1093136E-02)
number of electron 378.9999943 magnetization
augmentation part 18.6871991 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4365
1.0213 1.8516
free energy = -0.630434638369E+03 energy without entropy= -0.630379093027E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 4) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.1471366E-02 (-0.1016306E-02)
number of electron 378.9999943 magnetization
augmentation part 18.6843368 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2831
2.1157 0.9354 0.7981
free energy = -0.630433167002E+03 energy without entropy= -0.630377620049E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 5) ---------------------------------------
eigenvalue-minimisations : 4380
total energy-change (2. order) :-0.5126290E-04 (-0.2426449E-03)
number of electron 378.9999943 magnetization
augmentation part 18.6849739 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2273
2.2763 0.8620 0.8855 0.8855
free energy = -0.630433218265E+03 energy without entropy= -0.630377672050E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 6) ---------------------------------------
eigenvalue-minimisations : 4398
total energy-change (2. order) : 0.4933303E-04 (-0.8861848E-04)
number of electron 378.9999943 magnetization
augmentation part 18.6853821 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2558
2.3051 1.0499 1.0499 0.9371 0.9371
free energy = -0.630433168932E+03 energy without entropy= -0.630377623600E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 7) ---------------------------------------
eigenvalue-minimisations : 4272
total energy-change (2. order) : 0.9971991E-05 (-0.8408369E-05)
number of electron 378.9999943 magnetization
augmentation part 18.6853821 magnetization
free energy = -0.630433158960E+03 energy without entropy= -0.630377613377E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.2918 2 -85.2393 3 -86.6066 4 -86.1383 5 -86.4220
6 -86.1548 7 -86.1710 8 -86.6360 9 -86.5909 10 -86.6105
11 -86.8703 12 -86.3804 13 -86.6163 14 -85.8394 15 -86.9330
16 -86.5528 17 -86.4199 18 -86.8781 19 -85.9853 20 -86.6039
21 -85.8550 22 -87.0825 23 -86.7284 24 -86.7046 25 -86.3337
26 -72.7842 27 -72.8804 28 -72.9315 29 -72.5572 30 -72.5864
31 -72.4770 32 -72.9432 33 -72.7907 34 -72.9221 35 -72.7781
36 -72.7374 37 -72.5730 38 -72.6402 39 -73.0279 40 -72.5906
41 -72.7789 42 -72.8388 43 -72.4288 44 -72.7118 45 -72.7450
46 -72.7690 47 -72.8864 48 -73.0031 49 -72.9710 50 -72.1702
51 -72.7925 52 -72.9961 53 -72.6636 54 -72.6889 55 -72.7532
56 -73.0679 57 -49.9018 58 -50.2529 59 -49.9805 60 -50.0117
61 -50.9215 62 -49.8844 63 -50.3036 64 -64.9416 65 -64.9891
66 -64.6910 67 -64.6760 68 -65.4888 69 -64.5780 70 -65.0270
71 -64.8867 72 -29.1936 73 -35.7664 74 -36.0116 75 -35.6459
76 -36.2819 77 -35.4999 78 -34.3594 79 -34.5626 80 -34.0112
81 -34.3806 82 -34.1701 83 -34.3813 84 -34.4695 85 -34.3374
86 -34.5460 87 -34.3509 88 -34.3156 89 -33.9720 90 -34.1841
91 -34.3650 92 -35.2140 93 -35.2793 94 -35.5468
E-fermi : 4.2190 XC(G=0): -9.0405 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.3129 2.00000
2 -18.1041 2.00000
3 -17.9107 2.00000
4 -17.8102 2.00000
5 -17.7072 2.00000
6 -17.6277 2.00000
7 -17.5015 2.00000
8 -17.4227 2.00000
9 -17.2688 2.00000
10 -17.2449 2.00000
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52 -6.6550 2.00000
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54 -6.3997 2.00000
55 -6.3703 2.00000
56 -6.1911 2.00000
57 -6.1346 2.00000
58 -5.8937 2.00000
59 -5.7027 2.00000
60 -5.6321 2.00000
61 -5.3962 2.00000
62 -5.3960 2.00000
63 -5.2663 2.00000
64 -5.0366 2.00000
65 -4.9219 2.00000
66 -4.9078 2.00000
67 -4.8770 2.00000
68 -4.6939 2.00000
69 -4.6298 2.00000
70 -4.5467 2.00000
71 -4.4541 2.00000
72 -4.4235 2.00000
73 -4.2911 2.00000
74 -4.2307 2.00000
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77 -4.0373 2.00000
78 -3.9494 2.00000
79 -3.9319 2.00000
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93 -3.0116 2.00000
94 -2.9581 2.00000
95 -2.8892 2.00000
96 -2.8420 2.00000
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98 -2.7338 2.00000
99 -2.7111 2.00000
100 -2.6694 2.00000
101 -2.6008 2.00000
102 -2.5460 2.00000
103 -2.4810 2.00000
104 -2.3861 2.00000
105 -2.3785 2.00000
106 -2.3234 2.00000
107 -2.2573 2.00000
108 -2.2010 2.00000
109 -2.1154 2.00000
110 -2.0510 2.00000
111 -1.9699 2.00000
112 -1.9458 2.00000
113 -1.8852 2.00000
114 -1.8160 2.00000
115 -1.7417 2.00000
116 -1.6710 2.00000
117 -1.6341 2.00000
118 -1.6225 2.00000
119 -1.5792 2.00000
120 -1.5454 2.00000
121 -1.5034 2.00000
122 -1.4787 2.00000
123 -1.4229 2.00000
124 -1.3502 2.00000
125 -1.3208 2.00000
126 -1.2539 2.00000
127 -1.2365 2.00000
128 -1.1912 2.00000
129 -1.1497 2.00000
130 -1.1160 2.00000
131 -1.0471 2.00000
132 -0.9914 2.00000
133 -0.9499 2.00000
134 -0.9244 2.00000
135 -0.9061 2.00000
136 -0.8672 2.00000
137 -0.8133 2.00000
138 -0.7802 2.00000
139 -0.7387 2.00000
140 -0.7056 2.00000
141 -0.6910 2.00000
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143 -0.5945 2.00000
144 -0.5309 2.00000
145 -0.5175 2.00000
146 -0.4700 2.00000
147 -0.4277 2.00000
148 -0.4196 2.00000
149 -0.4064 2.00000
150 -0.3357 2.00000
151 -0.3020 2.00000
152 -0.2740 2.00000
153 -0.2570 2.00000
154 -0.1526 2.00000
155 -0.1266 2.00000
156 -0.0817 2.00000
157 -0.0509 2.00000
158 -0.0175 2.00000
159 0.0330 2.00000
160 0.0677 2.00000
161 0.1598 2.00000
162 0.1997 2.00000
163 0.2578 2.00000
164 0.2936 2.00000
165 0.3493 2.00000
166 0.3564 2.00000
167 0.3947 2.00000
168 0.4193 2.00000
169 0.4784 2.00000
170 0.5244 2.00000
171 0.5664 2.00000
172 0.6567 2.00000
173 0.6855 2.00000
174 0.7684 2.00000
175 0.9018 2.00000
176 0.9558 2.00000
177 0.9990 2.00000
178 1.1330 2.00000
179 1.2130 2.00000
180 1.2482 2.00000
181 1.4285 2.00000
182 1.5329 2.00000
183 1.6103 2.00000
184 1.8193 2.00000
185 1.9795 2.00000
186 2.2792 2.00000
187 2.4548 2.00000
188 2.9933 2.00000
189 3.1899 2.00000
190 4.2234 0.96209
191 5.6211 -0.00000
192 5.8604 -0.00000
193 6.3400 -0.00000
194 6.7060 -0.00000
195 6.9611 -0.00000
196 7.0044 -0.00000
197 7.1708 -0.00000
198 7.3466 -0.00000
199 7.4720 -0.00000
200 7.7700 -0.00000
201 7.8666 -0.00000
202 8.0654 -0.00000
203 8.1574 -0.00000
204 8.2148 -0.00000
205 8.2898 -0.00000
206 8.3254 -0.00000
207 8.3736 -0.00000
208 8.4619 -0.00000
209 8.5601 -0.00000
210 8.5984 -0.00000
211 8.6672 -0.00000
212 8.7647 -0.00000
213 8.8213 -0.00000
214 8.8712 -0.00000
215 8.9427 -0.00000
216 9.0082 -0.00000
217 9.1088 -0.00000
218 9.1370 -0.00000
219 9.2119 -0.00000
220 9.2714 -0.00000
221 9.3407 -0.00000
222 9.3810 -0.00000
223 9.4306 -0.00000
224 9.5069 -0.00000
225 9.5356 -0.00000
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228 9.7355 0.00000
229 9.8360 0.00000
230 9.8647 0.00000
231 9.9671 0.00000
232 10.0452 0.00000
233 10.1268 0.00000
234 10.1511 0.00000
235 10.2129 0.00000
236 10.2830 0.00000
237 10.3282 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.3035 2.00000
2 -18.1037 2.00000
3 -17.9302 2.00000
4 -17.8496 2.00000
5 -17.6680 2.00000
6 -17.5854 2.00000
7 -17.5299 2.00000
8 -17.4007 2.00000
9 -17.3229 2.00000
10 -17.2418 2.00000
11 -17.1729 2.00000
12 -17.0987 2.00000
13 -17.0250 2.00000
14 -16.9164 2.00000
15 -16.8890 2.00000
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17 -16.7457 2.00000
18 -16.7115 2.00000
19 -16.6634 2.00000
20 -16.6284 2.00000
21 -16.5926 2.00000
22 -16.5774 2.00000
23 -16.5186 2.00000
24 -16.4761 2.00000
25 -16.4356 2.00000
26 -16.3893 2.00000
27 -16.3632 2.00000
28 -16.3185 2.00000
29 -16.2566 2.00000
30 -16.2388 2.00000
31 -16.0470 2.00000
32 -14.2525 2.00000
33 -13.5714 2.00000
34 -13.3798 2.00000
35 -13.0871 2.00000
36 -13.0513 2.00000
37 -12.8194 2.00000
38 -12.5699 2.00000
39 -12.5189 2.00000
40 -10.1114 2.00000
41 -9.9276 2.00000
42 -9.6945 2.00000
43 -9.4535 2.00000
44 -9.2884 2.00000
45 -9.1806 2.00000
46 -8.6184 2.00000
47 -7.5298 2.00000
48 -7.2404 2.00000
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50 -6.8888 2.00000
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52 -6.7229 2.00000
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54 -6.4347 2.00000
55 -6.2969 2.00000
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57 -6.1213 2.00000
58 -5.9576 2.00000
59 -5.7107 2.00000
60 -5.5831 2.00000
61 -5.4566 2.00000
62 -5.3456 2.00000
63 -5.2367 2.00000
64 -5.0887 2.00000
65 -4.9793 2.00000
66 -4.8867 2.00000
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68 -4.7044 2.00000
69 -4.6322 2.00000
70 -4.4918 2.00000
71 -4.4514 2.00000
72 -4.3518 2.00000
73 -4.3124 2.00000
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75 -4.1806 2.00000
76 -4.1028 2.00000
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78 -4.0153 2.00000
79 -3.9431 2.00000
80 -3.8669 2.00000
81 -3.8002 2.00000
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111 -2.0233 2.00000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -18.2916 2.00000
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3 -17.9288 2.00000
4 -17.8264 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
18.748 26.159 0.003 0.017 -0.003 0.005 0.033 -0.005
26.159 36.505 0.004 0.024 -0.004 0.007 0.046 -0.007
0.003 0.004 4.223 0.000 0.001 7.873 0.001 0.002
0.017 0.024 0.000 4.216 -0.002 0.001 7.859 -0.003
-0.003 -0.004 0.001 -0.002 4.220 0.002 -0.003 7.866
0.005 0.007 7.873 0.001 0.002 14.686 0.001 0.003
0.033 0.046 0.001 7.859 -0.003 0.001 14.662 -0.005
-0.005 -0.007 0.002 -0.003 7.866 0.003 -0.005 14.674
total augmentation occupancy for first ion, spin component: 1
9.574 -4.844 0.473 2.219 -1.324 -0.202 -0.822 0.539
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0.473 -0.348 4.067 1.513 1.439 -1.272 -0.568 -0.559
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0.539 -0.343 -0.559 0.197 -1.405 0.209 -0.065 0.458
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4307.19993 -3944.13625 -3594.42183 492.04890 -222.44439 237.46022
Hartree 2504.38071 2687.23610 2963.70725 89.02935 -182.06354 72.56087
E(xc) -1642.49731 -1642.09081 -1642.96206 0.38773 -0.11461 0.88671
Local -3456.21520 -3953.71395 -4605.00283 -547.09606 406.36653 -280.21853
n-local -105.33637 -103.16670 -99.80406 15.01772 0.74192 -3.58424
augment 90.99361 89.20364 87.43361 -3.26729 -0.96710 -0.71552
Kinetic 6444.88052 6393.95769 6418.09447 -57.65989 -6.15504 -33.65764
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 6.3836924 4.6673876 4.4222123 -11.5395257 -4.6362283 -7.2681313
in kB 9.7521734 7.1302266 6.7556797 -17.6285835 -7.0826254 -11.1033038
external PRESSURE = 7.8793599 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
-----------------------------------------------------------------------------------------------
-.188E+02 0.520E+01 0.457E+02 0.187E+02 -.590E+01 -.508E+02 0.129E+00 0.856E+00 0.511E+01 0.335E-02 -.966E-02 0.419E-02
0.286E+02 0.479E+02 -.843E+02 -.340E+02 -.519E+02 0.825E+02 0.536E+01 0.399E+01 0.158E+01 0.191E-02 -.363E-02 0.191E-02
0.557E+02 -.728E+02 -.290E+02 -.609E+02 0.740E+02 0.283E+02 0.526E+01 -.131E+01 0.752E+00 -.246E-02 -.204E-02 0.498E-02
0.284E+02 0.505E+02 -.724E+02 -.304E+02 -.530E+02 0.817E+02 0.207E+01 0.236E+01 -.921E+01 -.528E-02 -.336E-02 -.590E-03
-.293E+02 0.166E+02 0.199E+02 0.288E+02 -.114E+02 -.229E+02 0.342E+00 -.514E+01 0.283E+01 0.613E-02 -.363E-02 0.383E-02
0.530E+01 -.118E+02 -.479E+02 0.568E+00 0.155E+02 0.567E+02 -.619E+01 -.368E+01 -.880E+01 0.417E-02 -.521E-02 -.418E-03
0.803E+01 -.209E+02 -.116E+02 -.987E+01 0.187E+02 0.133E+02 0.178E+01 0.239E+01 -.178E+01 -.490E-02 0.560E-02 -.336E-02
0.181E+02 -.402E+02 -.127E+02 -.228E+02 0.405E+02 0.159E+02 0.454E+01 -.348E+00 -.314E+01 0.328E-02 -.208E-02 -.258E-02
-.233E+01 0.569E+02 -.204E+02 0.934E+01 -.610E+02 0.211E+02 -.691E+01 0.405E+01 -.864E+00 0.149E-02 0.739E-02 0.528E-02
-.235E+02 -.150E+02 0.430E+02 0.269E+02 0.122E+02 -.450E+02 -.341E+01 0.278E+01 0.207E+01 -.263E-02 -.858E-03 -.402E-02
0.606E+02 0.400E+02 -.164E+02 -.625E+02 -.401E+02 0.137E+02 0.206E+01 -.260E-02 0.284E+01 -.152E-02 0.540E-02 -.127E-02
0.633E+02 -.519E+02 0.565E+01 -.636E+02 0.555E+02 -.249E+01 0.642E-01 -.366E+01 -.325E+01 -.281E-02 0.421E-02 0.464E-02
-.111E+02 0.448E+02 0.137E+02 0.916E+01 -.452E+02 -.161E+02 0.191E+01 0.311E+00 0.238E+01 0.179E-02 0.404E-02 0.264E-02
0.534E+00 -.515E+02 0.315E+02 -.176E+01 0.555E+02 -.298E+02 0.108E+01 -.391E+01 -.158E+01 0.430E-02 -.319E-02 -.468E-02
-.726E+02 -.203E+02 -.257E+02 0.709E+02 0.202E+02 0.248E+02 0.177E+01 -.357E-03 0.918E+00 0.285E-02 0.722E-02 -.868E-04
-.874E+00 0.485E+02 -.301E+02 -.199E+01 -.502E+02 0.321E+02 0.302E+01 0.180E+01 -.220E+01 -.808E-03 -.689E-02 0.397E-02
0.147E+02 -.103E+03 -.528E+02 -.146E+02 0.105E+03 0.525E+02 -.445E-01 -.257E+01 0.245E+00 0.149E-02 0.121E-02 -.132E-02
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0.106E+03 -.929E+02 -.171E+02 -.107E+03 0.960E+02 0.171E+02 0.140E+01 -.320E+01 0.117E+00 -.191E-02 0.492E-02 -.233E-02
-.191E+02 0.475E+01 -.257E+02 0.236E+02 -.576E+00 0.241E+02 -.445E+01 -.419E+01 0.143E+01 0.525E-02 -.304E-02 -.397E-02
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0.518E+02 0.142E+02 0.372E+02 -.504E+02 -.153E+02 -.365E+02 -.152E+01 0.882E+00 -.640E+00 0.959E-03 0.122E-02 -.227E-02
-.699E+02 -.142E+02 -.239E+02 0.689E+02 0.155E+02 0.235E+02 0.986E+00 -.131E+01 0.217E+00 -.186E-02 -.502E-02 0.133E-02
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0.799E+02 0.365E+02 0.110E+02 -.949E+02 -.312E+02 -.363E+01 0.152E+02 -.538E+01 -.751E+01 0.623E-03 -.106E-01 0.145E-01
0.115E+03 -.109E+03 0.669E+02 -.135E+03 0.117E+03 -.835E+02 0.200E+02 -.804E+01 0.168E+02 0.179E-01 -.219E-01 0.384E-02
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0.153E+02 0.507E+02 0.525E+02 -.550E+01 -.697E+02 -.628E+02 -.985E+01 0.191E+02 0.102E+02 -.433E-02 0.848E-02 -.550E-02
0.730E+01 0.672E+02 -.434E+02 0.993E+01 -.905E+02 0.472E+02 -.172E+02 0.232E+02 -.384E+01 -.923E-02 0.160E-01 0.390E-02
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0.632E+02 -.699E+02 0.325E+02 -.866E+02 0.706E+02 -.427E+02 0.235E+02 -.768E+00 0.103E+02 -.205E-02 0.456E-03 -.927E-02
-.233E+02 0.865E+02 0.162E+02 0.343E+02 -.102E+03 -.451E+01 -.110E+02 0.156E+02 -.117E+02 0.764E-02 -.126E-02 0.486E-02
-.200E+02 0.606E+02 -.250E+01 0.323E+02 -.693E+02 -.194E+02 -.124E+02 0.865E+01 0.219E+02 0.457E-02 -.128E-01 -.181E-01
0.162E+03 0.129E+03 -.731E+02 -.187E+03 -.136E+03 0.874E+02 0.248E+02 0.697E+01 -.142E+02 -.335E-02 0.787E-02 -.195E-02
0.582E+02 0.234E+01 -.289E+02 -.816E+02 0.476E+01 0.323E+02 0.235E+02 -.710E+01 -.332E+01 -.182E-02 0.726E-02 0.363E-02
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-.795E+02 -.114E+03 -.834E+02 0.908E+02 0.132E+03 0.101E+03 -.114E+02 -.176E+02 -.179E+02 0.369E-02 0.128E-01 0.542E-02
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0.386E+02 -.260E+02 0.693E+02 -.364E+02 0.255E+02 -.723E+02 -.214E+01 0.480E+00 0.312E+01 -.255E-02 -.593E-02 -.622E-02
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-.193E+02 0.515E+02 0.250E+02 0.176E+02 -.489E+02 -.247E+02 0.167E+01 -.270E+01 -.170E+00 0.185E-02 -.542E-02 -.562E-03
-.122E+02 0.490E+02 -.520E+01 0.822E+01 -.574E+02 0.759E+01 0.394E+01 0.841E+01 -.239E+01 -.711E-03 -.771E-02 0.481E-02
0.678E+02 0.550E+02 -.779E+01 -.730E+02 -.515E+02 0.137E+02 0.496E+01 -.322E+01 -.604E+01 -.192E-02 0.555E-02 0.170E-02
0.262E+02 -.477E+02 0.105E+03 -.230E+02 0.599E+02 -.111E+03 -.339E+01 -.121E+02 0.611E+01 -.298E-02 -.108E-02 -.372E-02
-.117E+03 -.592E+00 -.804E+02 0.115E+03 0.101E+02 0.958E+02 0.180E+01 -.957E+01 -.154E+02 -.113E-01 0.288E-02 0.596E-02
-.848E+02 -.590E+02 -.505E+02 0.851E+02 0.535E+02 0.591E+02 -.251E+00 0.560E+01 -.874E+01 0.378E-03 0.290E-02 0.928E-02
0.178E+02 -.153E+02 0.142E+02 -.131E+02 0.123E+02 -.125E+02 -.465E+01 0.310E+01 -.178E+01 -.105E-02 0.762E-02 0.250E-02
0.144E+02 -.158E+01 -.294E+02 -.206E+02 0.224E+01 0.302E+02 0.598E+01 -.775E+00 -.865E+00 -.913E-03 0.682E-02 -.180E-02
0.133E+02 -.598E+02 -.925E+02 0.422E+01 0.544E+02 0.110E+03 -.172E+02 0.518E+01 -.176E+02 -.556E-02 -.677E-03 -.992E-02
0.637E+01 -.195E+02 -.115E+02 -.573E+01 0.197E+02 0.114E+02 -.545E+00 -.318E+00 0.171E+00 -.373E-02 0.133E-03 -.359E-02
-.288E+02 -.359E+02 0.744E+01 0.315E+02 0.419E+02 -.857E+01 -.281E+01 -.603E+01 0.117E+01 0.391E-03 0.779E-04 0.964E-03
0.198E+02 0.590E+02 0.326E+02 -.195E+02 -.648E+02 -.369E+02 -.271E+00 0.575E+01 0.421E+01 -.111E-02 0.678E-03 -.900E-03
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0.169E+01 -.397E+02 -.231E+02 -.699E+00 0.430E+02 0.271E+02 -.954E+00 -.330E+01 -.388E+01 0.375E-03 0.912E-03 -.888E-03
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0.294E+02 -.874E+01 0.197E+02 -.336E+02 0.114E+02 -.218E+02 0.430E+01 -.262E+01 0.211E+01 0.166E-02 0.110E-02 0.254E-03
0.505E+01 -.290E+02 0.183E+02 -.332E+01 0.343E+02 -.188E+02 -.178E+01 -.534E+01 0.514E+00 -.256E-03 -.216E-02 -.121E-02
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-.387E+02 0.178E+02 0.105E+02 0.434E+02 -.197E+02 -.112E+02 -.472E+01 0.181E+01 0.681E+00 -.849E-03 0.322E-03 -.216E-03
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0.114E+02 0.339E+02 -.184E+02 -.132E+02 -.383E+02 0.211E+02 0.180E+01 0.439E+01 -.277E+01 0.661E-03 -.867E-04 0.573E-03
0.473E+02 -.795E+01 0.376E+02 -.516E+02 0.756E+01 -.409E+02 0.413E+01 0.338E+00 0.332E+01 -.103E-02 -.122E-02 -.801E-03
-.315E+01 -.467E+02 0.145E+02 0.117E+01 0.517E+02 -.161E+02 0.202E+01 -.495E+01 0.158E+01 0.105E-02 0.104E-02 -.133E-02
0.126E+02 0.377E+02 0.255E+02 -.144E+02 -.417E+02 -.285E+02 0.179E+01 0.403E+01 0.304E+01 0.149E-03 -.797E-04 0.631E-03
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-.404E+02 0.757E+00 -.108E+02 0.472E+02 -.130E+01 0.129E+02 -.686E+01 0.639E+00 -.210E+01 -.594E-03 0.130E-02 -.852E-03
-----------------------------------------------------------------------------------------------
0.171E+02 -.976E+02 -.296E+01 -.135E-12 -.516E-12 -.853E-13 -.171E+02 0.976E+02 0.298E+01 0.143E-01 0.103E-01 0.215E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.49218 6.28294 8.56556 0.055185 0.143368 0.088614
7.82021 5.55865 8.04369 -0.021832 -0.041411 -0.218630
3.76224 4.43739 -0.04762 0.032517 -0.052694 0.023518
2.03414 8.19498 2.52684 -0.006285 -0.098484 0.082226
6.81605 8.38133 0.36040 -0.142957 0.001616 -0.150371
6.08450 5.50400 6.52386 -0.317469 -0.000655 0.038678
2.24807 1.29870 5.18145 -0.065832 0.134800 -0.149462
5.39352 4.57722 2.69218 -0.125979 0.000607 0.005533
5.40004 1.07088 9.46566 0.101403 -0.050292 -0.197697
0.18336 4.84829 5.48016 -0.000497 0.059491 0.105854
4.43790 0.03616 6.93843 0.161068 -0.020387 0.115365
2.18738 2.54424 9.91243 -0.226249 -0.068184 -0.081959
9.92438 1.22074 9.00343 -0.045719 -0.137477 -0.016621
8.64858 8.78757 4.22468 -0.141893 0.099949 0.035944
5.92926 1.71787 2.19278 0.080151 -0.156766 -0.066529
9.87382 6.98560 0.62838 0.149500 0.093627 -0.155903
8.79923 3.53744 7.55190 0.023906 -0.083850 0.014196
6.18740 2.53577 7.05618 -0.114391 0.011322 -0.105209
1.24571 2.03474 2.43894 0.096405 -0.105446 0.162048
5.80591 8.20123 5.36775 0.054315 -0.024065 -0.098832
0.24526 9.61463 6.54727 0.038349 -0.090488 0.027083
4.90860 9.07567 2.65923 -0.068170 -0.203080 0.031351
0.18004 6.98913 7.72954 0.025875 -0.009840 -0.136239
8.39298 5.79294 3.19007 0.024981 0.200732 0.182561
9.16432 1.17813 1.85564 0.043692 0.041324 -0.002719
5.77673 7.42785 9.67282 0.124036 -0.044568 -0.108338
4.09161 5.54018 8.97073 0.053772 -0.022873 0.122592
4.90519 4.65785 1.11000 0.121485 -0.219689 -0.203032
2.01458 1.06226 3.55917 -0.095512 0.121358 -0.138680
2.18897 1.67116 1.13433 0.061850 -0.063272 -0.011059
3.69967 2.91792 9.35093 0.207392 0.070014 -0.091979
5.50122 3.92353 6.50347 0.100079 -0.000286 -0.030567
6.11163 8.33746 1.84991 0.028987 0.037119 -0.034196
6.25272 6.62628 5.32893 -0.121315 0.011344 -0.019525
4.21010 0.36432 8.52596 -0.046349 0.158065 0.110614
5.06869 1.57197 0.81509 0.033362 0.003319 0.109471
8.39736 7.40714 3.42359 -0.073626 -0.355150 -0.084235
6.12496 2.34191 8.67065 -0.085149 0.000361 0.023434
5.43479 1.24729 6.39242 0.234711 0.183549 0.003669
0.32605 6.49458 9.30195 -0.038260 -0.012388 0.108962
1.34511 1.63350 8.85017 0.111350 0.053332 -0.042675
5.42667 2.98542 3.07576 0.015270 0.008991 0.046050
8.68559 6.96721 7.57781 0.058138 0.049664 -0.053883
1.01303 7.82744 1.26669 -0.008978 0.109467 -0.022686
7.75799 2.58880 6.64723 -0.023505 -0.022108 0.063334
9.16300 2.68024 8.90633 -0.019452 -0.022076 0.051284
6.90432 5.17127 2.88086 0.107500 0.129538 -0.069048
4.72802 8.36506 4.12978 0.030191 0.168931 0.096502
5.06900 8.67153 6.78325 0.024387 -0.063515 -0.065294
9.86103 8.62656 5.32391 0.048916 -0.006822 0.110078
3.45485 8.89544 1.90932 0.102375 -0.025528 -0.076864
5.48710 0.39842 3.02899 0.040814 0.105285 0.051725
0.74248 5.96570 6.55570 -0.036247 0.087544 0.077119
10.05373 3.57527 6.49657 -0.050320 0.131104 -0.027807
8.98956 5.15438 4.60463 -0.104691 -0.006444 -0.208489
9.61326 0.62121 0.35203 -0.022507 0.001961 -0.009471
6.71955 9.95561 9.58059 -0.101491 0.148388 -0.037747
9.34024 -0.03720 3.18530 -0.049716 0.037935 -0.048220
1.94874 4.31061 0.29019 0.103009 -0.058137 0.039271
9.20178 0.00602 7.81490 -0.070982 0.105651 0.131966
4.05855 5.53058 3.54846 0.078997 0.008970 0.065680
7.20436 9.33420 5.20067 0.077766 -0.029904 -0.045153
9.47211 5.51231 1.69640 -0.105349 -0.133077 0.178902
8.52458 8.05425 0.41566 0.001882 -0.077478 -0.003362
3.17085 0.00274 5.83029 -0.231165 0.224498 -0.150793
1.41114 4.43904 4.39648 -0.123125 0.104520 0.121524
1.11439 8.44709 7.49887 -0.080408 -0.044349 0.089335
7.61997 1.95844 1.80394 0.030132 0.087817 -0.095958
0.75916 0.98452 5.93885 0.001085 0.082346 -0.016284
3.07772 2.83261 5.36141 -0.210892 -0.114267 -0.007960
3.64582 5.33588 4.96087 0.255406 -0.251272 -0.081545
2.73046 4.14752 4.95731 0.089925 -0.117978 0.037062
8.95101 8.97865 0.22513 -0.054767 -0.052403 0.041293
3.21002 9.33868 5.22941 -0.005349 -0.077842 -0.096508
2.04253 8.18662 7.15234 -0.018690 0.028576 0.102107
7.65216 2.75408 1.14383 -0.001720 -0.143360 0.106189
0.05898 1.72997 5.99844 0.125698 -0.019703 0.086438
6.84011 9.58720 8.54790 -0.014335 -0.011798 0.072738
9.52782 0.68320 4.01052 0.039242 -0.018986 0.075652
1.41417 5.01801 9.80802 0.000731 -0.092726 0.044536
8.33305 0.52539 7.39549 0.039193 -0.002766 0.007814
4.40860 6.56089 3.42678 -0.047661 -0.032576 0.046692
7.58797 9.45326 6.22048 -0.049242 -0.010175 -0.014793
0.27172 5.18302 2.11976 0.004203 -0.008130 -0.027598
7.61193 0.38516 9.79138 0.006311 0.034050 0.044974
0.20222 9.72899 3.01450 0.055498 -0.030688 -0.020370
1.61334 4.38292 1.32503 -0.021587 0.063794 0.088506
8.85334 9.29474 8.37887 -0.031919 0.032117 -0.056867
3.20398 5.44622 2.84885 -0.212424 -0.051646 0.023848
6.81262 0.14380 4.88413 0.042791 0.019934 -0.040197
9.09851 4.68237 1.07759 0.022169 0.017677 -0.012467
3.01270 6.12749 5.13961 0.114865 0.093182 0.132380
1.10969 3.76230 3.64201 0.003213 -0.016704 0.065717
4.04719 2.72514 5.66315 -0.050072 0.096568 -0.056612
-----------------------------------------------------------------------------------
total drift: -0.008474 0.046673 0.024531
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -630.4331589604 eV
energy without entropy= -630.3776133771 energy(sigma->0) = -630.41464377
d Force = 0.1043193E-01[-0.367E-02, 0.245E-01] d Energy = 0.1036309E-01 0.688E-04
d Force =-0.4701772E+01[-0.451E+01,-0.489E+01] d Ewald =-0.4701931E+01 0.159E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.2969851E-01 (-0.3986545E+01)
number of electron 378.9999858 magnetization
augmentation part 18.6869180 magnetization
free energy = -0.630403470423E+03 energy without entropy= -0.630347898204E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 2) ---------------------------------------
eigenvalue-minimisations : 4425
total energy-change (2. order) :-0.7786772E-01 (-0.8780819E-01)
number of electron 378.9999859 magnetization
augmentation part 18.6931517 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8283
0.8283
free energy = -0.630481338145E+03 energy without entropy= -0.630425769661E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 3) ---------------------------------------
eigenvalue-minimisations : 4470
total energy-change (2. order) : 0.4804496E-02 (-0.1499719E-02)
number of electron 378.9999859 magnetization
augmentation part 18.6891238 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4530
1.0147 1.8913
free energy = -0.630476533649E+03 energy without entropy= -0.630420965755E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 4) ---------------------------------------
eigenvalue-minimisations : 4470
total energy-change (2. order) : 0.2107595E-02 (-0.1574291E-02)
number of electron 378.9999859 magnetization
augmentation part 18.6846918 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2679
2.1014 0.9496 0.7528
free energy = -0.630474426054E+03 energy without entropy= -0.630418857025E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 5) ---------------------------------------
eigenvalue-minimisations : 4362
total energy-change (2. order) :-0.7210523E-04 (-0.3763639E-03)
number of electron 378.9999859 magnetization
augmentation part 18.6855908 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2262
2.2773 0.8815 0.8730 0.8730
free energy = -0.630474498160E+03 energy without entropy= -0.630418929832E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 6) ---------------------------------------
eigenvalue-minimisations : 4371
total energy-change (2. order) : 0.7988686E-04 (-0.1272662E-03)
number of electron 378.9999859 magnetization
augmentation part 18.6863423 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2462
2.2786 1.0299 1.0299 0.9461 0.9461
free energy = -0.630474418273E+03 energy without entropy= -0.630418850930E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 7) ---------------------------------------
eigenvalue-minimisations : 4371
total energy-change (2. order) : 0.1168009E-04 (-0.1319354E-04)
number of electron 378.9999859 magnetization
augmentation part 18.6867332 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3288
2.5660 1.5999 1.1591 0.8278 0.9099 0.9099
free energy = -0.630474406593E+03 energy without entropy= -0.630418838932E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 8) ---------------------------------------
eigenvalue-minimisations : 3444
total energy-change (2. order) :-0.8460811E-06 (-0.2944059E-05)
number of electron 378.9999859 magnetization
augmentation part 18.6867332 magnetization
free energy = -0.630474407439E+03 energy without entropy= -0.630418839668E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.2438 2 -85.2601 3 -86.5777 4 -86.1551 5 -86.4207
6 -86.1241 7 -86.1777 8 -86.6282 9 -86.5771 10 -86.6184
11 -86.8745 12 -86.3777 13 -86.6315 14 -85.8636 15 -86.8999
16 -86.5459 17 -86.4236 18 -86.8701 19 -85.9872 20 -86.5956
21 -85.8712 22 -87.0730 23 -86.7559 24 -86.6503 25 -86.3367
26 -72.7941 27 -72.8282 28 -72.9108 29 -72.5813 30 -72.5759
31 -72.4430 32 -72.9472 33 -72.7873 34 -72.9031 35 -72.7769
36 -72.6971 37 -72.5801 38 -72.6173 39 -73.0329 40 -72.5954
41 -72.8089 42 -72.8252 43 -72.4715 44 -72.7141 45 -72.7455
46 -72.7722 47 -72.8511 48 -73.0121 49 -72.9620 50 -72.1844
51 -72.7926 52 -72.9703 53 -72.6918 54 -72.7072 55 -72.7494
56 -73.0693 57 -49.8941 58 -50.2682 59 -49.9925 60 -50.0246
61 -50.9531 62 -49.8880 63 -50.2735 64 -64.9330 65 -64.9774
66 -64.7088 67 -64.6953 68 -65.4727 69 -64.5874 70 -65.0474
71 -64.9339 72 -29.2206 73 -35.7669 74 -35.9593 75 -35.6544
76 -36.3000 77 -35.5266 78 -34.3786 79 -34.5576 80 -34.0495
81 -34.4069 82 -34.1878 83 -34.3848 84 -34.4356 85 -34.3382
86 -34.5567 87 -34.3745 88 -34.3500 89 -33.9440 90 -34.1665
91 -34.3380 92 -35.1979 93 -35.2763 94 -35.5533
E-fermi : 4.2100 XC(G=0): -9.0390 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -18.1045 2.00000
3 -17.9112 2.00000
4 -17.8087 2.00000
5 -17.7180 2.00000
6 -17.6104 2.00000
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52 -6.6617 2.00000
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56 -6.1890 2.00000
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58 -5.8914 2.00000
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60 -5.6342 2.00000
61 -5.4026 2.00000
62 -5.3812 2.00000
63 -5.2668 2.00000
64 -5.0433 2.00000
65 -4.9289 2.00000
66 -4.9136 2.00000
67 -4.8812 2.00000
68 -4.6876 2.00000
69 -4.6214 2.00000
70 -4.5372 2.00000
71 -4.4564 2.00000
72 -4.4269 2.00000
73 -4.2972 2.00000
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97 -2.7729 2.00000
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99 -2.7150 2.00000
100 -2.6667 2.00000
101 -2.6020 2.00000
102 -2.5452 2.00000
103 -2.4722 2.00000
104 -2.3908 2.00000
105 -2.3805 2.00000
106 -2.3226 2.00000
107 -2.2605 2.00000
108 -2.1985 2.00000
109 -2.1168 2.00000
110 -2.0523 2.00000
111 -1.9708 2.00000
112 -1.9491 2.00000
113 -1.8866 2.00000
114 -1.8223 2.00000
115 -1.7453 2.00000
116 -1.6733 2.00000
117 -1.6402 2.00000
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119 -1.5719 2.00000
120 -1.5398 2.00000
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122 -1.4708 2.00000
123 -1.4178 2.00000
124 -1.3528 2.00000
125 -1.3303 2.00000
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127 -1.2297 2.00000
128 -1.1949 2.00000
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132 -0.9854 2.00000
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146 -0.4672 2.00000
147 -0.4395 2.00000
148 -0.4178 2.00000
149 -0.3997 2.00000
150 -0.3270 2.00000
151 -0.3030 2.00000
152 -0.2720 2.00000
153 -0.2528 2.00000
154 -0.1482 2.00000
155 -0.1260 2.00000
156 -0.0792 2.00000
157 -0.0469 2.00000
158 -0.0232 2.00000
159 0.0190 2.00000
160 0.0805 2.00000
161 0.1644 2.00000
162 0.1975 2.00000
163 0.2485 2.00000
164 0.2919 2.00000
165 0.3479 2.00000
166 0.3607 2.00000
167 0.3966 2.00000
168 0.4314 2.00000
169 0.4753 2.00000
170 0.5192 2.00000
171 0.5524 2.00000
172 0.6633 2.00000
173 0.6781 2.00000
174 0.7759 2.00000
175 0.8828 2.00000
176 0.9451 2.00000
177 0.9908 2.00000
178 1.1325 2.00000
179 1.2157 2.00000
180 1.2469 2.00000
181 1.4233 2.00000
182 1.5421 2.00000
183 1.5927 2.00000
184 1.8021 2.00000
185 1.9648 2.00000
186 2.2496 2.00000
187 2.4278 2.00000
188 2.9446 2.00000
189 3.2422 2.00000
190 4.2143 0.96342
191 5.6085 -0.00000
192 5.8375 -0.00000
193 6.3767 -0.00000
194 6.7046 -0.00000
195 6.9574 -0.00000
196 7.0556 -0.00000
197 7.1797 -0.00000
198 7.3339 -0.00000
199 7.4740 -0.00000
200 7.7858 -0.00000
201 7.8756 -0.00000
202 8.0519 -0.00000
203 8.1615 -0.00000
204 8.2191 -0.00000
205 8.2881 -0.00000
206 8.3177 -0.00000
207 8.3826 -0.00000
208 8.4504 -0.00000
209 8.5614 -0.00000
210 8.6002 -0.00000
211 8.6609 -0.00000
212 8.7673 -0.00000
213 8.8378 -0.00000
214 8.8597 -0.00000
215 8.9554 -0.00000
216 9.0007 -0.00000
217 9.1063 -0.00000
218 9.1477 -0.00000
219 9.2141 -0.00000
220 9.2641 -0.00000
221 9.3429 -0.00000
222 9.3869 -0.00000
223 9.4350 -0.00000
224 9.5015 -0.00000
225 9.5430 0.00000
226 9.6077 0.00000
227 9.6199 0.00000
228 9.7253 0.00000
229 9.8358 0.00000
230 9.8694 0.00000
231 9.9620 0.00000
232 10.0500 0.00000
233 10.1320 0.00000
234 10.1564 0.00000
235 10.2087 0.00000
236 10.2893 0.00000
237 10.3205 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2987 2.00000
2 -18.1042 2.00000
3 -17.9355 2.00000
4 -17.8425 2.00000
5 -17.6784 2.00000
6 -17.5730 2.00000
7 -17.5178 2.00000
8 -17.4019 2.00000
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25 -16.4246 2.00000
26 -16.3806 2.00000
27 -16.3588 2.00000
28 -16.3183 2.00000
29 -16.2701 2.00000
30 -16.2523 2.00000
31 -16.0761 2.00000
32 -14.2876 2.00000
33 -13.5730 2.00000
34 -13.3812 2.00000
35 -13.1153 2.00000
36 -13.0382 2.00000
37 -12.8292 2.00000
38 -12.5831 2.00000
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40 -10.1166 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
18.743 26.152 0.002 0.017 -0.003 0.005 0.032 -0.005
26.152 36.495 0.003 0.024 -0.004 0.007 0.045 -0.007
0.002 0.003 4.223 0.001 0.001 7.872 0.001 0.002
0.017 0.024 0.001 4.216 -0.002 0.001 7.859 -0.003
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0.005 0.007 7.872 0.001 0.002 14.684 0.002 0.003
0.032 0.045 0.001 7.859 -0.003 0.002 14.660 -0.006
-0.005 -0.007 0.002 -0.003 7.864 0.003 -0.006 14.671
total augmentation occupancy for first ion, spin component: 1
9.605 -4.859 0.536 2.151 -1.365 -0.225 -0.800 0.554
-4.859 2.758 -0.386 -1.585 0.934 0.152 0.521 -0.353
0.536 -0.386 4.131 1.544 1.369 -1.295 -0.582 -0.537
2.151 -1.585 1.544 4.480 -0.560 -0.585 -1.256 0.205
-1.365 0.934 1.369 -0.560 4.570 -0.537 0.208 -1.404
-0.225 0.152 -1.295 -0.585 -0.537 0.427 0.210 0.201
-0.800 0.521 -0.582 -1.256 0.208 0.210 0.387 -0.069
0.554 -0.353 -0.537 0.205 -1.404 0.201 -0.069 0.457
------------------------ 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 -4317.10327 -3934.49737 -3585.82907 498.72976 -217.42901 234.89401
Hartree 2495.50302 2694.36250 2973.41661 92.71944 -180.35663 70.95803
E(xc) -1642.59891 -1642.24014 -1643.07220 0.40202 -0.10568 0.87247
Local -3437.56615 -3970.41660 -4623.70270 -557.00610 399.96837 -276.26052
n-local -105.09367 -102.57662 -100.01669 14.95793 0.98016 -3.39174
augment 90.98166 89.21734 87.49641 -3.25358 -1.00937 -0.72176
Kinetic 6444.93421 6394.48885 6419.20037 -58.26373 -7.10165 -33.49200
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 6.4345619 5.7156157 4.8703937 -11.7142535 -5.0538214 -7.1415079
in kB 9.8298852 8.7315728 7.4403528 -17.8955099 -7.7205697 -10.9098650
external PRESSURE = 8.6672702 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
-----------------------------------------------------------------------------------------------
-.214E+02 0.593E+01 0.449E+02 0.214E+02 -.650E+01 -.498E+02 -.107E+00 0.629E+00 0.477E+01 0.693E-04 -.106E-02 -.207E-02
0.285E+02 0.473E+02 -.825E+02 -.339E+02 -.513E+02 0.802E+02 0.544E+01 0.400E+01 0.210E+01 0.174E-02 -.586E-03 -.106E-02
0.574E+02 -.735E+02 -.285E+02 -.624E+02 0.748E+02 0.277E+02 0.512E+01 -.147E+01 0.778E+00 -.259E-02 0.344E-03 -.163E-02
0.280E+02 0.500E+02 -.726E+02 -.302E+02 -.524E+02 0.818E+02 0.217E+01 0.240E+01 -.923E+01 -.211E-02 -.184E-03 0.239E-02
-.300E+02 0.162E+02 0.201E+02 0.294E+02 -.112E+02 -.231E+02 0.535E+00 -.493E+01 0.299E+01 0.286E-02 0.232E-03 -.180E-03
0.806E+01 -.133E+02 -.480E+02 -.222E+01 0.172E+02 0.571E+02 -.618E+01 -.384E+01 -.902E+01 -.298E-04 0.246E-03 -.115E-03
0.829E+01 -.200E+02 -.106E+02 -.101E+02 0.178E+02 0.124E+02 0.169E+01 0.234E+01 -.204E+01 -.215E-02 -.333E-03 0.102E-02
0.182E+02 -.418E+02 -.129E+02 -.228E+02 0.420E+02 0.159E+02 0.459E+01 -.103E+00 -.312E+01 -.259E-02 0.137E-02 0.265E-02
-.203E+01 0.572E+02 -.207E+02 0.911E+01 -.613E+02 0.213E+02 -.705E+01 0.413E+01 -.610E+00 -.310E-04 -.103E-03 -.188E-02
-.231E+02 -.148E+02 0.433E+02 0.266E+02 0.121E+02 -.452E+02 -.368E+01 0.282E+01 0.201E+01 0.236E-02 -.112E-04 0.617E-03
0.604E+02 0.401E+02 -.156E+02 -.624E+02 -.402E+02 0.131E+02 0.201E+01 0.108E+00 0.254E+01 -.250E-02 0.947E-04 -.249E-02
0.635E+02 -.536E+02 0.619E+01 -.636E+02 0.570E+02 -.295E+01 0.853E-01 -.346E+01 -.329E+01 -.244E-02 -.102E-02 -.800E-03
-.111E+02 0.452E+02 0.139E+02 0.913E+01 -.456E+02 -.162E+02 0.189E+01 0.437E+00 0.242E+01 0.190E-02 -.994E-03 -.165E-02
0.310E-02 -.500E+02 0.322E+02 -.136E+01 0.543E+02 -.305E+02 0.118E+01 -.425E+01 -.165E+01 0.284E-02 0.108E-02 0.210E-02
-.725E+02 -.199E+02 -.261E+02 0.708E+02 0.196E+02 0.250E+02 0.179E+01 0.236E+00 0.966E+00 0.611E-03 -.816E-03 0.107E-02
-.758E+00 0.477E+02 -.305E+02 -.212E+01 -.494E+02 0.325E+02 0.295E+01 0.183E+01 -.201E+01 0.109E-02 0.115E-02 -.480E-03
0.140E+02 -.102E+03 -.529E+02 -.140E+02 0.105E+03 0.527E+02 0.675E-01 -.259E+01 0.280E+00 0.199E-02 -.276E-04 -.225E-02
-.398E+01 -.311E+02 0.321E+02 0.628E+01 0.304E+02 -.303E+02 -.235E+01 0.709E+00 -.178E+01 0.146E-02 -.472E-03 -.109E-02
0.107E+03 -.924E+02 -.166E+02 -.108E+03 0.954E+02 0.167E+02 0.133E+01 -.304E+01 -.589E-01 -.189E-03 -.696E-03 0.163E-02
-.195E+02 0.487E+01 -.263E+02 0.239E+02 -.760E+00 0.247E+02 -.438E+01 -.413E+01 0.153E+01 0.101E-02 0.987E-03 0.715E-03
-.329E+02 -.101E+02 -.138E+02 0.291E+02 0.114E+02 0.176E+02 0.389E+01 -.138E+01 -.391E+01 0.454E-03 0.100E-03 -.168E-02
0.520E+02 0.144E+02 0.376E+02 -.505E+02 -.155E+02 -.369E+02 -.144E+01 0.109E+01 -.646E+00 -.148E-02 -.707E-03 0.144E-02
-.701E+02 -.148E+02 -.244E+02 0.693E+02 0.161E+02 0.241E+02 0.785E+00 -.130E+01 0.371E+00 0.143E-02 0.384E-03 -.216E-02
-.508E+02 0.570E+02 0.654E+02 0.546E+02 -.556E+02 -.688E+02 -.376E+01 -.139E+01 0.335E+01 0.308E-02 0.142E-02 0.207E-02
-.279E+02 -.635E+02 -.722E+02 0.291E+02 0.610E+02 0.759E+02 -.115E+01 0.260E+01 -.374E+01 0.290E-02 -.147E-02 0.128E-02
0.830E+02 0.347E+02 0.120E+02 -.991E+02 -.291E+02 -.479E+01 0.163E+02 -.563E+01 -.731E+01 0.116E-02 -.428E-03 -.989E-03
0.116E+03 -.109E+03 0.687E+02 -.136E+03 0.117E+03 -.859E+02 0.197E+02 -.814E+01 0.173E+02 0.203E-03 -.326E-02 -.249E-02
-.291E+02 -.869E+02 0.301E+02 0.423E+02 0.932E+02 -.371E+02 -.131E+02 -.651E+01 0.693E+01 -.564E-03 -.435E-04 -.627E-03
0.151E+02 0.522E+02 0.513E+02 -.510E+01 -.713E+02 -.615E+02 -.101E+02 0.192E+02 0.101E+02 -.318E-02 0.373E-03 0.258E-02
0.744E+01 0.677E+02 -.433E+02 0.989E+01 -.909E+02 0.471E+02 -.173E+02 0.231E+02 -.381E+01 -.462E-02 0.791E-04 0.102E-02
0.220E+02 -.391E+02 0.941E+02 -.323E-01 0.251E+02 -.115E+03 -.219E+02 0.141E+02 0.206E+02 -.436E-02 -.919E-03 -.186E-02
0.628E+02 -.696E+02 0.326E+02 -.859E+02 0.704E+02 -.430E+02 0.232E+02 -.737E+00 0.103E+02 -.213E-02 -.212E-03 -.242E-02
-.255E+02 0.858E+02 0.155E+02 0.371E+02 -.101E+03 -.381E+01 -.115E+02 0.152E+02 -.118E+02 0.154E-02 0.110E-02 0.232E-02
-.205E+02 0.601E+02 -.239E+01 0.330E+02 -.690E+02 -.197E+02 -.127E+02 0.890E+01 0.221E+02 -.113E-02 0.487E-03 -.120E-02
0.163E+03 0.130E+03 -.725E+02 -.188E+03 -.136E+03 0.869E+02 0.250E+02 0.691E+01 -.143E+02 -.367E-02 0.479E-03 -.420E-02
0.585E+02 0.408E+01 -.279E+02 -.819E+02 0.283E+01 0.311E+02 0.234E+02 -.695E+01 -.314E+01 -.175E-02 -.159E-02 0.648E-03
-.497E+02 -.118E+02 0.592E+02 0.451E+02 0.162E+02 -.712E+02 0.458E+01 -.444E+01 0.120E+02 0.657E-02 0.107E-02 0.357E-02
-.792E+02 -.113E+03 -.825E+02 0.906E+02 0.131E+03 0.100E+03 -.114E+02 -.177E+02 -.178E+02 0.844E-03 0.570E-03 -.363E-02
-.288E+02 0.163E+01 0.118E+03 0.318E+02 -.595E+01 -.142E+03 -.286E+01 0.437E+01 0.234E+02 0.866E-03 -.309E-03 -.105E-02
-.102E+03 0.718E+02 -.457E+02 0.114E+03 -.876E+02 0.491E+02 -.125E+02 0.158E+02 -.340E+01 -.121E-02 -.585E-03 -.304E-02
-.575E+02 0.354E+02 0.669E+02 0.713E+02 -.452E+02 -.908E+02 -.137E+02 0.982E+01 0.238E+02 -.302E-02 0.111E-02 -.220E-02
0.132E+01 -.266E+01 -.107E+03 -.112E+02 -.278E+01 0.132E+03 0.985E+01 0.537E+01 -.249E+02 -.283E-02 0.718E-03 0.354E-02
0.831E+02 -.314E+02 -.113E+02 -.989E+02 0.523E+02 0.112E+01 0.159E+02 -.208E+02 0.101E+02 0.315E-02 0.690E-03 -.294E-02
-.876E+02 -.413E+01 0.136E+02 0.938E+02 0.121E+02 -.232E+02 -.623E+01 -.787E+01 0.957E+01 -.583E-03 0.182E-03 -.435E-04
-.572E+02 0.318E+02 0.147E+03 0.708E+02 -.449E+02 -.170E+03 -.136E+02 0.131E+02 0.233E+02 0.357E-02 0.169E-03 0.781E-03
0.136E+02 -.124E+03 -.131E+03 -.209E+02 0.135E+03 0.154E+03 0.727E+01 -.112E+02 -.228E+02 0.279E-02 0.154E-03 -.187E-02
-.438E+02 0.360E+02 0.581E+02 0.449E+02 -.365E+02 -.604E+02 -.115E+01 0.589E+00 0.229E+01 0.226E-02 0.647E-03 0.197E-02
0.137E+03 0.648E+02 -.147E+02 -.159E+03 -.744E+02 0.195E+02 0.219E+02 0.980E+01 -.465E+01 -.402E-02 0.475E-03 0.222E-02
0.572E+02 0.129E+03 -.120E+03 -.586E+02 -.148E+03 0.142E+03 0.144E+01 0.183E+02 -.218E+02 -.414E-03 0.128E-02 -.399E-02
-.888E+02 0.578E+02 0.481E+02 0.102E+03 -.779E+02 -.486E+02 -.132E+02 0.200E+02 0.547E+00 0.239E-02 0.161E-02 0.106E-02
0.110E+03 0.436E+02 0.128E+03 -.117E+03 -.370E+02 -.151E+03 0.709E+01 -.661E+01 0.234E+02 -.458E-02 -.122E-02 0.195E-02
-.172E+02 -.414E+02 -.802E+02 0.181E+02 0.436E+02 0.105E+03 -.962E+00 -.224E+01 -.245E+02 -.199E-02 -.832E-03 0.382E-02
-.156E+03 -.253E+02 -.796E+01 0.177E+03 0.282E+02 0.571E+01 -.207E+02 -.275E+01 0.231E+01 -.149E-03 0.130E-02 -.254E-02
-.752E+02 0.413E+02 0.346E+01 0.934E+02 -.609E+02 -.399E+01 -.183E+02 0.197E+02 0.501E+00 0.336E-02 0.100E-02 0.612E-03
0.150E+02 0.661E+02 0.303E+02 -.302E+02 -.723E+02 -.212E+02 0.152E+02 0.610E+01 -.906E+01 0.555E-02 0.892E-04 0.281E-02
-.464E+02 0.559E+02 -.589E+02 0.497E+02 -.751E+02 0.604E+02 -.334E+01 0.192E+02 -.153E+01 0.235E-02 -.495E-03 -.503E-03
-.795E+01 0.322E+02 -.262E+01 0.452E+01 -.323E+02 0.560E+01 0.334E+01 0.213E+00 -.293E+01 0.229E-02 -.435E-03 -.142E-02
0.738E+01 -.223E+02 0.200E+02 -.128E+02 0.195E+02 -.224E+02 0.540E+01 0.279E+01 0.231E+01 0.246E-02 -.923E-03 0.221E-02
0.609E+02 -.724E+02 -.261E+02 -.616E+02 0.722E+02 0.251E+02 0.748E+00 0.974E-01 0.108E+01 -.106E-02 0.263E-03 0.187E-03
0.323E+01 0.227E+02 0.306E+01 -.734E+00 -.231E+02 -.463E+01 -.256E+01 0.484E+00 0.167E+01 0.196E-02 0.422E-03 -.202E-02
0.388E+02 -.262E+02 0.711E+02 -.366E+02 0.257E+02 -.744E+02 -.228E+01 0.469E+00 0.315E+01 -.365E-02 -.120E-03 0.320E-02
-.351E+02 -.366E+02 0.107E+01 0.356E+02 0.352E+02 -.350E+01 -.462E+00 0.143E+01 0.237E+01 0.296E-02 -.347E-03 0.218E-03
-.194E+02 0.507E+02 0.254E+02 0.175E+02 -.481E+02 -.250E+02 0.186E+01 -.264E+01 -.240E+00 0.280E-02 0.376E-03 0.492E-03
-.120E+02 0.489E+02 -.521E+01 0.796E+01 -.575E+02 0.774E+01 0.399E+01 0.850E+01 -.257E+01 0.278E-02 0.319E-03 -.679E-03
0.677E+02 0.559E+02 -.874E+01 -.731E+02 -.528E+02 0.149E+02 0.530E+01 -.313E+01 -.630E+01 -.417E-02 0.698E-03 0.119E-04
0.260E+02 -.475E+02 0.105E+03 -.227E+02 0.595E+02 -.111E+03 -.334E+01 -.120E+02 0.612E+01 0.509E-03 0.571E-03 0.260E-02
-.117E+03 -.209E+00 -.808E+02 0.115E+03 0.966E+01 0.962E+02 0.202E+01 -.952E+01 -.153E+02 -.213E-02 0.117E-02 -.156E-02
-.855E+02 -.571E+02 -.510E+02 0.858E+02 0.515E+02 0.597E+02 -.159E+00 0.566E+01 -.873E+01 0.369E-02 -.234E-02 0.186E-02
0.178E+02 -.147E+02 0.141E+02 -.130E+02 0.116E+02 -.122E+02 -.486E+01 0.313E+01 -.196E+01 -.253E-03 0.233E-03 -.153E-03
0.146E+02 -.120E+01 -.304E+02 -.208E+02 0.180E+01 0.314E+02 0.612E+01 -.649E+00 -.103E+01 -.383E-02 0.119E-02 0.696E-03
0.148E+02 -.607E+02 -.927E+02 0.239E+01 0.556E+02 0.110E+03 -.171E+02 0.488E+01 -.175E+02 -.356E-02 0.486E-04 -.873E-03
0.607E+01 -.205E+02 -.123E+02 -.545E+01 0.206E+02 0.121E+02 -.570E+00 -.280E+00 0.189E+00 -.153E-02 0.906E-03 0.289E-03
-.289E+02 -.361E+02 0.747E+01 0.316E+02 0.421E+02 -.861E+01 -.282E+01 -.604E+01 0.117E+01 0.441E-03 -.189E-03 -.560E-04
0.198E+02 0.585E+02 0.323E+02 -.195E+02 -.641E+02 -.365E+02 -.316E+00 0.567E+01 0.417E+01 -.859E-03 0.594E-03 0.476E-03
-.670E+02 0.232E+02 0.837E+01 0.734E+02 -.248E+02 -.104E+02 -.642E+01 0.160E+01 0.217E+01 -.549E-03 0.101E-03 -.489E-03
-.173E+02 -.608E+02 0.334E+02 0.175E+02 0.661E+02 -.378E+02 -.270E+00 -.529E+01 0.436E+01 0.701E-03 -.236E-03 -.152E-04
0.401E+02 -.338E+02 0.120E+02 -.447E+02 0.391E+02 -.116E+02 0.472E+01 -.525E+01 -.400E+00 0.301E-03 -.903E-04 -.696E-04
-.860E+01 0.234E+02 0.392E+02 0.919E+01 -.252E+02 -.442E+02 -.592E+00 0.181E+01 0.495E+01 0.666E-03 -.428E-06 -.481E-03
0.144E+01 -.393E+02 -.231E+02 -.419E+00 0.425E+02 0.270E+02 -.995E+00 -.326E+01 -.388E+01 0.605E-03 -.423E-03 0.454E-03
0.149E+02 -.235E+02 0.185E+02 -.178E+02 0.273E+02 -.217E+02 0.286E+01 -.371E+01 0.320E+01 -.276E-03 0.248E-03 -.296E-03
0.294E+02 -.859E+01 0.202E+02 -.338E+02 0.113E+02 -.223E+02 0.433E+01 -.262E+01 0.215E+01 0.603E-03 0.120E-03 -.566E-03
0.532E+01 -.293E+02 0.185E+02 -.363E+01 0.347E+02 -.190E+02 -.174E+01 -.536E+01 0.505E+00 -.880E-03 -.379E-03 0.398E-03
-.155E+02 -.666E+01 -.383E+02 0.173E+02 0.723E+01 0.433E+02 -.188E+01 -.563E+00 -.503E+01 0.655E-03 -.346E-04 -.625E-03
-.394E+02 0.163E+02 -.123E+02 0.441E+02 -.179E+02 0.143E+02 -.468E+01 0.154E+01 -.208E+01 0.633E-03 0.987E-04 0.470E-03
-.297E+02 -.177E+02 -.862E+01 0.343E+02 0.207E+02 0.975E+01 -.453E+01 -.298E+01 -.108E+01 0.834E-03 -.196E-03 -.399E-03
-.386E+02 0.181E+02 0.107E+02 0.433E+02 -.199E+02 -.114E+02 -.469E+01 0.182E+01 0.732E+00 -.318E-04 -.196E-04 0.618E-03
0.179E+02 -.142E+02 -.425E+02 -.195E+02 0.146E+02 0.478E+02 0.162E+01 -.365E+00 -.519E+01 -.301E-04 0.714E-04 0.668E-03
0.116E+02 0.342E+02 -.184E+02 -.134E+02 -.387E+02 0.211E+02 0.182E+01 0.441E+01 -.277E+01 0.541E-03 -.511E-05 -.367E-03
0.469E+02 -.764E+01 0.372E+02 -.510E+02 0.723E+01 -.403E+02 0.406E+01 0.392E+00 0.324E+01 -.688E-03 0.197E-04 0.745E-03
-.356E+01 -.467E+02 0.142E+02 0.165E+01 0.516E+02 -.158E+02 0.198E+01 -.494E+01 0.156E+01 0.821E-03 -.588E-03 0.445E-03
0.123E+02 0.377E+02 0.252E+02 -.140E+02 -.417E+02 -.282E+02 0.175E+01 0.407E+01 0.301E+01 0.710E-03 0.199E-04 -.163E-03
0.426E+02 -.600E+02 -.207E+02 -.466E+02 0.652E+02 0.221E+02 0.422E+01 -.529E+01 -.130E+01 -.330E-03 -.660E-03 -.276E-03
0.238E+02 0.269E+02 0.525E+02 -.254E+02 -.303E+02 -.566E+02 0.164E+01 0.340E+01 0.415E+01 0.324E-03 0.163E-03 0.801E-03
-.402E+02 0.862E+00 -.107E+02 0.470E+02 -.138E+01 0.127E+02 -.685E+01 0.584E+00 -.207E+01 -.843E-03 0.147E-03 0.188E-04
-----------------------------------------------------------------------------------------------
0.176E+02 -.985E+02 -.281E+01 0.341E-12 0.323E-12 -.298E-12 -.176E+02 0.985E+02 0.282E+01 0.866E-02 0.344E-02 -.287E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.52220 6.26910 8.58123 -0.085702 0.059462 -0.043237
7.80922 5.56345 8.00970 0.008467 -0.068425 -0.154366
3.77122 4.42992 -0.04766 0.137349 -0.101408 -0.047699
2.03168 8.18737 2.51853 0.033062 -0.076648 0.017438
6.80902 8.38026 0.35826 -0.044103 0.085883 -0.037448
6.05938 5.51015 6.51109 -0.348182 0.055336 0.021874
2.25104 1.30376 5.18144 -0.114232 0.070495 -0.151948
5.40023 4.57257 2.68849 -0.032257 0.094875 -0.069058
5.39866 1.07193 9.46234 0.030191 0.036954 -0.027200
0.18628 4.84724 5.48278 -0.155898 0.108060 0.078751
4.44316 0.03609 6.93900 0.068990 0.025590 -0.020621
2.17618 2.55133 9.91559 0.021311 -0.073583 -0.050321
9.91943 1.22378 9.00696 -0.114782 -0.014920 0.051687
8.65516 8.78358 4.22413 -0.169079 -0.006583 0.005714
5.92565 1.71196 2.19670 0.078005 -0.074452 -0.083061
9.87128 6.97959 0.62044 0.076573 0.047078 -0.041771
8.79907 3.54247 7.56267 0.010500 -0.086894 0.042685
6.18359 2.54015 7.05301 -0.052000 0.037836 0.074715
1.23968 2.03540 2.44503 0.084822 -0.040661 0.030261
5.80164 8.20080 5.35869 0.097710 -0.019915 -0.069646
0.24388 9.62368 6.55582 0.088000 -0.078667 -0.051368
4.90283 9.07283 2.65724 -0.023888 -0.050771 0.032587
0.17502 6.99171 7.72368 -0.015025 -0.025679 -0.001878
8.39958 5.78863 3.19403 0.014083 0.029422 -0.029282
9.16281 1.17749 1.86011 -0.005963 0.045524 -0.027824
5.76507 7.43027 9.67954 0.130495 -0.028108 -0.082595
4.11401 5.52461 8.96810 0.047959 -0.032075 0.111400
4.92484 4.64621 1.10008 0.115932 -0.205484 -0.081161
2.01471 1.06809 3.55715 -0.043641 0.058208 0.028128
2.18243 1.67808 1.13676 0.001294 -0.071395 0.031473
3.69873 2.90601 9.35745 0.072891 0.123684 -0.061758
5.49499 3.92178 6.49357 0.074908 0.009197 -0.034452
6.11410 8.34341 1.85487 0.058080 0.008479 -0.084553
6.24530 6.62489 5.30862 -0.127828 0.019739 0.022232
4.20838 0.36385 8.52445 -0.026898 0.144400 0.095486
5.06888 1.56730 0.81852 0.041125 -0.037604 -0.015669
8.40901 7.39569 3.42366 -0.027528 0.030141 0.047559
6.12120 2.34481 8.67126 -0.088278 0.039207 -0.078545
5.44537 1.24653 6.39279 0.125658 0.051986 -0.026787
0.31523 6.48290 9.29594 -0.016086 0.007302 -0.007144
1.33696 1.64439 8.85247 0.082922 0.008490 -0.089087
5.42693 2.98509 3.07753 0.015344 -0.074042 0.062606
8.67871 6.97113 7.57220 0.106730 0.102503 -0.081416
1.01239 7.82403 1.25534 -0.014366 0.100253 -0.018805
7.75585 2.60072 6.65795 0.037857 -0.038492 -0.000626
9.15696 2.68720 8.91910 0.007634 -0.059043 0.042090
6.91407 5.16688 2.87661 -0.051575 0.080295 -0.070333
4.71747 8.37121 4.12944 -0.020339 0.115451 0.081350
5.07195 8.67299 6.77680 0.024486 -0.062947 -0.051801
9.86269 8.63450 5.33251 0.023605 -0.035631 0.058967
3.45486 8.89061 1.89979 0.016743 -0.054140 -0.050712
5.47797 0.39941 3.03446 -0.009672 -0.031193 0.069506
0.73943 5.97261 6.55085 -0.006002 0.128109 0.067594
10.05587 3.58702 6.51165 -0.049441 0.044155 -0.028352
8.99001 5.14631 4.60206 0.034683 -0.081320 -0.011954
9.60801 0.62175 0.35383 -0.008576 -0.002642 0.005548
6.71659 9.95774 9.57898 -0.092476 0.064769 0.040507
9.34603 -0.04113 3.18526 -0.001679 0.031622 -0.013845
1.96164 4.31607 0.30095 0.064289 -0.061555 0.090750
9.19684 0.01870 7.81499 -0.055362 0.061026 0.101015
4.06055 5.52816 3.53745 -0.052662 0.009077 -0.103090
7.20519 9.32854 5.19169 0.042647 0.018579 -0.063279
9.47490 5.50414 1.69618 -0.035103 -0.051826 0.157468
8.51978 8.04816 0.41520 -0.044973 -0.071250 -0.030692
3.16711 0.00740 5.83318 -0.061790 0.056022 -0.156733
1.41166 4.43806 4.40290 -0.073369 0.068172 0.035498
1.10519 8.45370 7.51094 -0.048149 -0.066939 0.087256
7.61540 1.95361 1.81134 0.107443 -0.019355 -0.025441
0.76564 0.99225 5.94654 -0.008519 0.017312 -0.034032
3.07621 2.83571 5.36444 -0.069290 -0.045954 0.010325
3.64937 5.34075 4.94659 0.090845 -0.202822 0.116188
2.73403 4.15032 4.95895 0.048409 -0.106423 -0.017966
8.94571 8.97204 0.22492 -0.042891 -0.028489 0.039074
3.21408 9.34254 5.22748 -0.011202 0.049212 -0.016968
2.03981 8.19877 7.17660 -0.028014 0.038938 0.110933
7.64792 2.74933 1.15635 -0.001563 -0.045195 0.028660
0.06688 1.73629 6.00479 0.062609 0.042570 0.095270
6.83621 9.58458 8.55076 -0.003508 -0.028795 -0.018898
9.54361 0.67425 4.01517 0.024838 -0.050574 0.025163
1.41594 5.02782 9.84048 -0.027628 -0.002044 -0.068959
8.33061 0.53363 7.39067 -0.008582 0.046192 -0.014298
4.40176 6.56103 3.41599 -0.042708 -0.028785 -0.005396
7.58320 9.44012 6.21423 -0.036697 0.006480 -0.000416
0.28137 5.18879 2.11681 -0.022435 -0.016556 -0.032807
7.61188 0.38138 9.78930 0.015207 0.056160 0.054427
0.20588 9.72169 3.00335 0.034443 -0.020756 -0.011210
1.63780 4.38226 1.33935 -0.017776 0.044912 0.132341
8.84581 9.30828 8.37541 -0.040181 -0.016462 -0.023995
3.19921 5.43067 2.83697 -0.045154 -0.012589 0.119572
6.81886 0.14348 4.87717 0.065302 -0.046175 -0.014629
9.10901 4.66726 1.08255 0.018984 0.019640 -0.012136
3.00688 6.13173 5.12317 0.247885 -0.027361 0.096446
1.10970 3.75977 3.64676 0.020610 0.015634 0.090609
4.04862 2.73428 5.66269 -0.087866 0.068195 -0.063887
-----------------------------------------------------------------------------------
total drift: -0.001571 0.006447 0.010164
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -630.4744074388 eV
energy without entropy= -630.4188396679 energy(sigma->0) = -630.45588485
d Force = 0.4130694E-01[ 0.221E-01, 0.605E-01] d Energy = 0.4124848E-01 0.585E-04
d Force =-0.8327456E+01[-0.803E+01,-0.862E+01] d Ewald =-0.8328089E+01 0.633E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.041248 1 .order -0.041307 -0.060490 -0.022124
(g-gl).g = 0.121E+00 g.g = 0.125E+00 gl.gl = 0.131E+00
g(Force) = 0.125E+00 g(Stress)= 0.000E+00 ortho =-0.903E-02
gamma = 0.91886
trial = 0.51914
opt step = 0.81851 (harmonic = 0.81851) maximal distance =0.05116879
next E = -630.480845 (d E = -0.04769)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.1740971E-01 (-0.1326080E+01)
number of electron 378.9999859 magnetization
augmentation part 18.6869459 magnetization
free energy = -0.630456996883E+03 energy without entropy= -0.630401414076E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 2) ---------------------------------------
eigenvalue-minimisations : 4407
total energy-change (2. order) :-0.2568609E-01 (-0.2892253E-01)
number of electron 378.9999859 magnetization
augmentation part 18.6889120 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8322
0.8322
free energy = -0.630482682976E+03 energy without entropy= -0.630427102667E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 3) ---------------------------------------
eigenvalue-minimisations : 4479
total energy-change (2. order) : 0.1579039E-02 (-0.4909958E-03)
number of electron 378.9999859 magnetization
augmentation part 18.6876218 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4650
1.0136 1.9164
free energy = -0.630481103937E+03 energy without entropy= -0.630425523817E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 4) ---------------------------------------
eigenvalue-minimisations : 4479
total energy-change (2. order) : 0.6933255E-03 (-0.5204751E-03)
number of electron 378.9999859 magnetization
augmentation part 18.6860466 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2706
2.1144 0.9523 0.7450
free energy = -0.630480410611E+03 energy without entropy= -0.630424829839E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 5) ---------------------------------------
eigenvalue-minimisations : 4353
total energy-change (2. order) :-0.2609431E-04 (-0.1266332E-03)
number of electron 378.9999859 magnetization
augmentation part 18.6863358 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2198
2.2785 0.8827 0.8590 0.8590
free energy = -0.630480436705E+03 energy without entropy= -0.630424856317E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 6) ---------------------------------------
eigenvalue-minimisations : 4371
total energy-change (2. order) : 0.2814159E-04 (-0.4110492E-04)
number of electron 378.9999859 magnetization
augmentation part 18.6866850 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2455
2.2790 1.0346 1.0346 0.9397 0.9397
free energy = -0.630480408564E+03 energy without entropy= -0.630424828686E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 7) ---------------------------------------
eigenvalue-minimisations : 3300
total energy-change (2. order) : 0.4494523E-05 (-0.4216010E-05)
number of electron 378.9999859 magnetization
augmentation part 18.6866850 magnetization
free energy = -0.630480404069E+03 energy without entropy= -0.630424824039E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.2187 2 -85.2722 3 -86.5615 4 -86.1651 5 -86.4202
6 -86.1082 7 -86.1818 8 -86.6233 9 -86.5697 10 -86.6227
11 -86.8784 12 -86.3766 13 -86.6401 14 -85.8781 15 -86.8805
16 -86.5415 17 -86.4239 18 -86.8660 19 -85.9878 20 -86.5923
21 -85.8806 22 -87.0681 23 -86.7717 24 -86.6178 25 -86.3382
26 -72.7979 27 -72.7995 28 -72.8979 29 -72.5950 30 -72.5702
31 -72.4238 32 -72.9482 33 -72.7849 34 -72.8921 35 -72.7773
36 -72.6740 37 -72.5836 38 -72.6044 39 -73.0362 40 -72.5968
41 -72.8259 42 -72.8165 43 -72.4934 44 -72.7153 45 -72.7448
46 -72.7725 47 -72.8296 48 -73.0174 49 -72.9588 50 -72.1927
51 -72.7924 52 -72.9552 53 -72.7066 54 -72.7164 55 -72.7460
56 -73.0697 57 -49.8900 58 -50.2776 59 -49.9993 60 -50.0311
61 -50.9723 62 -49.8919 63 -50.2553 64 -64.9285 65 -64.9727
66 -64.7192 67 -64.7064 68 -65.4627 69 -64.5925 70 -65.0589
71 -64.9638 72 -29.2369 73 -35.7672 74 -35.9310 75 -35.6598
76 -36.3102 77 -35.5423 78 -34.3899 79 -34.5546 80 -34.0699
81 -34.4218 82 -34.1981 83 -34.3879 84 -34.4138 85 -34.3390
86 -34.5618 87 -34.3858 88 -34.3705 89 -33.9277 90 -34.1576
91 -34.3204 92 -35.1897 93 -35.2745 94 -35.5569
E-fermi : 4.2051 XC(G=0): -9.0383 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.3065 2.00000
2 -18.1050 2.00000
3 -17.9128 2.00000
4 -17.8063 2.00000
5 -17.7243 2.00000
6 -17.6012 2.00000
7 -17.4860 2.00000
8 -17.4276 2.00000
9 -17.2664 2.00000
10 -17.2465 2.00000
11 -17.2149 2.00000
12 -17.0824 2.00000
13 -17.0243 2.00000
14 -16.9366 2.00000
15 -16.8844 2.00000
16 -16.8450 2.00000
17 -16.7599 2.00000
18 -16.7071 2.00000
19 -16.6495 2.00000
20 -16.6282 2.00000
21 -16.6156 2.00000
22 -16.5379 2.00000
23 -16.4823 2.00000
24 -16.4514 2.00000
25 -16.4320 2.00000
26 -16.3946 2.00000
27 -16.3526 2.00000
28 -16.3130 2.00000
29 -16.2774 2.00000
30 -16.2551 2.00000
31 -16.0873 2.00000
32 -14.3088 2.00000
33 -13.5761 2.00000
34 -13.3820 2.00000
35 -13.1302 2.00000
36 -13.0283 2.00000
37 -12.8348 2.00000
38 -12.5907 2.00000
39 -12.5369 2.00000
40 -10.1189 2.00000
41 -9.9465 2.00000
42 -9.6795 2.00000
43 -9.4565 2.00000
44 -9.3054 2.00000
45 -9.1822 2.00000
46 -8.6154 2.00000
47 -7.5669 2.00000
48 -7.2648 2.00000
49 -7.0451 2.00000
50 -6.8652 2.00000
51 -6.8366 2.00000
52 -6.6653 2.00000
53 -6.5733 2.00000
54 -6.4046 2.00000
55 -6.3660 2.00000
56 -6.1880 2.00000
57 -6.1246 2.00000
58 -5.8897 2.00000
59 -5.7088 2.00000
60 -5.6352 2.00000
61 -5.4063 2.00000
62 -5.3724 2.00000
63 -5.2670 2.00000
64 -5.0469 2.00000
65 -4.9333 2.00000
66 -4.9168 2.00000
67 -4.8823 2.00000
68 -4.6844 2.00000
69 -4.6156 2.00000
70 -4.5323 2.00000
71 -4.4578 2.00000
72 -4.4283 2.00000
73 -4.3016 2.00000
74 -4.2272 2.00000
75 -4.2118 2.00000
76 -4.1133 2.00000
77 -4.0445 2.00000
78 -3.9606 2.00000
79 -3.9285 2.00000
80 -3.8973 2.00000
81 -3.8493 2.00000
82 -3.7881 2.00000
83 -3.7155 2.00000
84 -3.6460 2.00000
85 -3.6014 2.00000
86 -3.5830 2.00000
87 -3.4677 2.00000
88 -3.3935 2.00000
89 -3.3630 2.00000
90 -3.3445 2.00000
91 -3.1859 2.00000
92 -3.1427 2.00000
93 -3.0255 2.00000
94 -2.9657 2.00000
95 -2.8828 2.00000
96 -2.8350 2.00000
97 -2.7770 2.00000
98 -2.7276 2.00000
99 -2.7144 2.00000
100 -2.6648 2.00000
101 -2.6029 2.00000
102 -2.5438 2.00000
103 -2.4674 2.00000
104 -2.3948 2.00000
105 -2.3802 2.00000
106 -2.3212 2.00000
107 -2.2617 2.00000
108 -2.1970 2.00000
109 -2.1175 2.00000
110 -2.0529 2.00000
111 -1.9719 2.00000
112 -1.9510 2.00000
113 -1.8865 2.00000
114 -1.8256 2.00000
115 -1.7476 2.00000
116 -1.6746 2.00000
117 -1.6440 2.00000
118 -1.6235 2.00000
119 -1.5672 2.00000
120 -1.5367 2.00000
121 -1.5049 2.00000
122 -1.4661 2.00000
123 -1.4152 2.00000
124 -1.3542 2.00000
125 -1.3351 2.00000
126 -1.2618 2.00000
127 -1.2255 2.00000
128 -1.1965 2.00000
129 -1.1485 2.00000
130 -1.1245 2.00000
131 -1.0481 2.00000
132 -0.9824 2.00000
133 -0.9489 2.00000
134 -0.9329 2.00000
135 -0.9055 2.00000
136 -0.8657 2.00000
137 -0.8363 2.00000
138 -0.7843 2.00000
139 -0.7391 2.00000
140 -0.7123 2.00000
141 -0.6932 2.00000
142 -0.6256 2.00000
143 -0.5955 2.00000
144 -0.5365 2.00000
145 -0.5115 2.00000
146 -0.4654 2.00000
147 -0.4463 2.00000
148 -0.4169 2.00000
149 -0.3966 2.00000
150 -0.3224 2.00000
151 -0.3031 2.00000
152 -0.2733 2.00000
153 -0.2465 2.00000
154 -0.1456 2.00000
155 -0.1263 2.00000
156 -0.0770 2.00000
157 -0.0445 2.00000
158 -0.0255 2.00000
159 0.0123 2.00000
160 0.0891 2.00000
161 0.1674 2.00000
162 0.1953 2.00000
163 0.2446 2.00000
164 0.2918 2.00000
165 0.3463 2.00000
166 0.3644 2.00000
167 0.3985 2.00000
168 0.4393 2.00000
169 0.4749 2.00000
170 0.5168 2.00000
171 0.5465 2.00000
172 0.6613 2.00000
173 0.6819 2.00000
174 0.7809 2.00000
175 0.8717 2.00000
176 0.9396 2.00000
177 0.9871 2.00000
178 1.1323 2.00000
179 1.2181 2.00000
180 1.2458 2.00000
181 1.4206 2.00000
182 1.5473 2.00000
183 1.5831 2.00000
184 1.7923 2.00000
185 1.9564 2.00000
186 2.2318 2.00000
187 2.4121 2.00000
188 2.9145 2.00000
189 3.2736 2.00000
190 4.2093 0.96415
191 5.5992 -0.00000
192 5.8243 -0.00000
193 6.4009 -0.00000
194 6.7031 -0.00000
195 6.9544 -0.00000
196 7.0772 -0.00000
197 7.1907 -0.00000
198 7.3264 -0.00000
199 7.4734 -0.00000
200 7.7915 -0.00000
201 7.8833 -0.00000
202 8.0432 -0.00000
203 8.1615 -0.00000
204 8.2210 -0.00000
205 8.2872 -0.00000
206 8.3129 -0.00000
207 8.3861 -0.00000
208 8.4439 -0.00000
209 8.5604 -0.00000
210 8.6034 -0.00000
211 8.6584 -0.00000
212 8.7680 -0.00000
213 8.8422 -0.00000
214 8.8568 -0.00000
215 8.9623 -0.00000
216 8.9967 -0.00000
217 9.1031 -0.00000
218 9.1543 -0.00000
219 9.2121 -0.00000
220 9.2594 -0.00000
221 9.3436 -0.00000
222 9.3889 -0.00000
223 9.4383 -0.00000
224 9.4977 -0.00000
225 9.5471 0.00000
226 9.6034 0.00000
227 9.6183 0.00000
228 9.7183 0.00000
229 9.8352 0.00000
230 9.8722 0.00000
231 9.9581 0.00000
232 10.0522 0.00000
233 10.1343 0.00000
234 10.1587 0.00000
235 10.2068 0.00000
236 10.2925 0.00000
237 10.3162 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2966 2.00000
2 -18.1047 2.00000
3 -17.9391 2.00000
4 -17.8377 2.00000
5 -17.6854 2.00000
6 -17.5653 2.00000
7 -17.5103 2.00000
8 -17.4024 2.00000
9 -17.3227 2.00000
10 -17.2503 2.00000
11 -17.1731 2.00000
12 -17.0807 2.00000
13 -17.0283 2.00000
14 -16.9209 2.00000
15 -16.8979 2.00000
16 -16.8684 2.00000
17 -16.7534 2.00000
18 -16.6992 2.00000
19 -16.6601 2.00000
20 -16.6115 2.00000
21 -16.5909 2.00000
22 -16.5719 2.00000
23 -16.5101 2.00000
24 -16.4432 2.00000
25 -16.4163 2.00000
26 -16.3755 2.00000
27 -16.3547 2.00000
28 -16.3141 2.00000
29 -16.2772 2.00000
30 -16.2587 2.00000
31 -16.0900 2.00000
32 -14.3085 2.00000
33 -13.5759 2.00000
34 -13.3813 2.00000
35 -13.1314 2.00000
36 -13.0304 2.00000
37 -12.8352 2.00000
38 -12.5912 2.00000
39 -12.5362 2.00000
40 -10.1197 2.00000
41 -9.9519 2.00000
42 -9.6714 2.00000
43 -9.4539 2.00000
44 -9.3026 2.00000
45 -9.2013 2.00000
46 -8.5972 2.00000
47 -7.5103 2.00000
48 -7.2381 2.00000
49 -7.1092 2.00000
50 -6.8853 2.00000
51 -6.8007 2.00000
52 -6.7268 2.00000
53 -6.5143 2.00000
54 -6.4421 2.00000
55 -6.2959 2.00000
56 -6.2830 2.00000
57 -6.1106 2.00000
58 -5.9636 2.00000
59 -5.7036 2.00000
60 -5.5761 2.00000
61 -5.4597 2.00000
62 -5.3486 2.00000
63 -5.2351 2.00000
64 -5.0927 2.00000
65 -4.9979 2.00000
66 -4.9027 2.00000
67 -4.8238 2.00000
68 -4.7105 2.00000
69 -4.6283 2.00000
70 -4.4748 2.00000
71 -4.4453 2.00000
72 -4.3564 2.00000
73 -4.3093 2.00000
74 -4.2527 2.00000
75 -4.1750 2.00000
76 -4.1017 2.00000
77 -4.0621 2.00000
78 -4.0021 2.00000
79 -3.9472 2.00000
80 -3.8733 2.00000
81 -3.7921 2.00000
82 -3.7318 2.00000
83 -3.7275 2.00000
84 -3.6726 2.00000
85 -3.5929 2.00000
86 -3.5686 2.00000
87 -3.4999 2.00000
88 -3.4275 2.00000
89 -3.3805 2.00000
90 -3.3004 2.00000
91 -3.2612 2.00000
92 -3.1444 2.00000
93 -3.0495 2.00000
94 -3.0108 2.00000
95 -2.9657 2.00000
96 -2.8379 2.00000
97 -2.7992 2.00000
98 -2.7508 2.00000
99 -2.6314 2.00000
100 -2.5741 2.00000
101 -2.5482 2.00000
102 -2.4735 2.00000
103 -2.4177 2.00000
104 -2.3937 2.00000
105 -2.3175 2.00000
106 -2.3112 2.00000
107 -2.2724 2.00000
108 -2.2110 2.00000
109 -2.1363 2.00000
110 -2.0349 2.00000
111 -2.0332 2.00000
112 -1.9153 2.00000
113 -1.8786 2.00000
114 -1.8211 2.00000
115 -1.7791 2.00000
116 -1.7693 2.00000
117 -1.7302 2.00000
118 -1.6151 2.00000
119 -1.5583 2.00000
120 -1.5208 2.00000
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122 -1.4368 2.00000
123 -1.4051 2.00000
124 -1.3794 2.00000
125 -1.3174 2.00000
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127 -1.2398 2.00000
128 -1.2304 2.00000
129 -1.1330 2.00000
130 -1.0799 2.00000
131 -1.0288 2.00000
132 -1.0058 2.00000
133 -0.9865 2.00000
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214 8.8985 -0.00000
215 8.9289 -0.00000
216 9.0593 -0.00000
217 9.1029 -0.00000
218 9.1410 -0.00000
219 9.1860 -0.00000
220 9.2511 -0.00000
221 9.3225 -0.00000
222 9.3805 -0.00000
223 9.4577 -0.00000
224 9.5532 0.00000
225 9.5673 0.00000
226 9.6326 0.00000
227 9.6796 0.00000
228 9.7362 0.00000
229 9.8329 0.00000
230 9.8761 0.00000
231 9.8967 0.00000
232 10.0160 0.00000
233 10.0951 0.00000
234 10.1409 0.00000
235 10.1996 0.00000
236 10.2375 0.00000
237 10.3049 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
18.740 26.148 0.002 0.017 -0.003 0.005 0.032 -0.005
26.148 36.489 0.003 0.023 -0.004 0.006 0.044 -0.007
0.002 0.003 4.222 0.001 0.001 7.871 0.001 0.002
0.017 0.023 0.001 4.215 -0.002 0.001 7.858 -0.003
-0.003 -0.004 0.001 -0.002 4.218 0.002 -0.003 7.863
0.005 0.006 7.871 0.001 0.002 14.683 0.002 0.004
0.032 0.044 0.001 7.858 -0.003 0.002 14.659 -0.006
-0.005 -0.007 0.002 -0.003 7.863 0.004 -0.006 14.669
total augmentation occupancy for first ion, spin component: 1
9.610 -4.860 0.569 2.107 -1.385 -0.238 -0.785 0.562
-4.860 2.754 -0.406 -1.549 0.951 0.160 0.511 -0.358
0.569 -0.406 4.162 1.557 1.324 -1.305 -0.588 -0.522
2.107 -1.549 1.557 4.454 -0.568 -0.591 -1.249 0.211
-1.385 0.951 1.324 -0.568 4.580 -0.523 0.213 -1.403
-0.238 0.160 -1.305 -0.591 -0.523 0.431 0.212 0.196
-0.785 0.511 -0.588 -1.249 0.213 0.212 0.385 -0.071
0.562 -0.358 -0.522 0.211 -1.403 0.196 -0.071 0.455
------------------------ 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 -4322.70490 -3929.21887 -3580.97229 502.37065 -214.51567 233.41199
Hartree 2490.39747 2698.28938 2978.94055 94.76788 -179.32003 70.02641
E(xc) -1642.64690 -1642.31448 -1643.12308 0.41048 -0.09991 0.86465
Local -3426.93135 -3979.60970 -4634.32841 -562.44943 396.20904 -273.97364
n-local -104.92755 -102.23590 -100.11098 14.93355 1.09732 -3.26610
augment 90.96145 89.21313 87.52214 -3.24489 -1.03471 -0.72465
Kinetic 6444.87975 6394.73983 6419.75755 -58.58938 -7.64074 -33.39884
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 6.4056346 6.2410445 5.0631533 -11.8011295 -5.3046992 -7.0601607
in kB 9.7856938 9.5342544 7.7348257 -18.0282276 -8.1038281 -10.7855934
external PRESSURE = 9.0182580 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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-----------------------------------------------------------------------------------------------
0.179E+02 -.990E+02 -.275E+01 0.341E-12 0.123E-12 0.373E-13 -.179E+02 0.991E+02 0.274E+01 0.604E-02 0.844E-02 0.714E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.53950 6.26112 8.59026 -0.176750 0.035388 -0.116683
7.80288 5.56622 7.99010 0.043431 -0.087430 -0.113311
3.77640 4.42560 -0.04768 0.196048 -0.126519 -0.086287
2.03026 8.18298 2.51374 0.053188 -0.063873 -0.015697
6.80497 8.37965 0.35703 0.017528 0.133479 0.030671
6.04490 5.51369 6.50373 -0.367618 0.090097 0.013461
2.25275 1.30667 5.18143 -0.144839 0.043827 -0.153761
5.40410 4.56989 2.68637 0.019310 0.152921 -0.110404
5.39786 1.07253 9.46043 -0.009688 0.084190 0.073283
0.18796 4.84664 5.48430 -0.249985 0.134974 0.061382
4.44619 0.03604 6.93933 0.011329 0.050350 -0.097148
2.16971 2.55541 9.91741 0.168285 -0.071782 -0.033570
9.91657 1.22553 9.00899 -0.152779 0.055407 0.085646
8.65895 8.78127 4.22381 -0.188594 -0.064919 -0.013290
5.92356 1.70856 2.19896 0.076687 -0.015608 -0.090680
9.86982 6.97612 0.61587 0.033322 0.021870 0.026497
8.79897 3.54537 7.56888 0.007612 -0.081665 0.062437
6.18139 2.54268 7.05119 -0.012867 0.054196 0.178250
1.23620 2.03578 2.44853 0.073570 -0.000448 -0.043872
5.79918 8.20054 5.35347 0.118553 -0.020664 -0.055989
0.24308 9.62891 6.56075 0.115283 -0.075850 -0.100036
4.89950 9.07118 2.65609 0.003201 0.040368 0.034121
0.17213 6.99320 7.72030 -0.039407 -0.032682 0.075142
8.40339 5.78615 3.19631 0.005899 -0.077306 -0.154186
9.16193 1.17711 1.86268 -0.037292 0.047313 -0.043446
5.75835 7.43167 9.68341 0.132234 -0.035467 -0.081565
4.12692 5.51563 8.96659 0.046264 -0.037323 0.104434
4.93618 4.63950 1.09436 0.110912 -0.196043 -0.012811
2.01479 1.07146 3.55599 -0.011974 0.019156 0.126712
2.17866 1.68207 1.13816 -0.034643 -0.076433 0.054805
3.69818 2.89915 9.36120 -0.006322 0.156006 -0.044034
5.49139 3.92077 6.48786 0.062071 0.014998 -0.037035
6.11553 8.34684 1.85774 0.074640 -0.007244 -0.112677
6.24102 6.62409 5.29691 -0.130969 0.023638 0.050008
4.20739 0.36359 8.52358 -0.015556 0.135457 0.086408
5.06899 1.56461 0.82050 0.044485 -0.062081 -0.087676
8.41573 7.38908 3.42370 -0.003303 0.258338 0.123729
6.11903 2.34648 8.67160 -0.089546 0.060737 -0.136773
5.45147 1.24610 6.39300 0.062754 -0.025127 -0.043760
0.30899 6.47617 9.29247 -0.002080 0.019188 -0.074429
1.33226 1.65067 8.85380 0.067292 -0.019409 -0.114771
5.42709 2.98490 3.07855 0.013864 -0.122820 0.073703
8.67474 6.97339 7.56897 0.135699 0.130936 -0.096035
1.01201 7.82207 1.24880 -0.016705 0.094752 -0.014428
7.75461 2.60759 6.66412 0.071021 -0.050700 -0.039971
9.15349 2.69121 8.92646 0.024952 -0.081619 0.034775
6.91970 5.16435 2.87417 -0.144150 0.052658 -0.071244
4.71139 8.37476 4.12925 -0.048056 0.084165 0.075341
5.07365 8.67383 6.77308 0.024855 -0.064364 -0.044113
9.86365 8.63908 5.33747 0.007396 -0.052745 0.028311
3.45486 8.88783 1.89430 -0.031896 -0.071695 -0.036115
5.47272 0.39999 3.03762 -0.040077 -0.111582 0.081870
0.73768 5.97660 6.54805 0.011700 0.149800 0.060304
10.05711 3.59379 6.52034 -0.048360 -0.004291 -0.030190
8.99026 5.14166 4.60058 0.116037 -0.126175 0.105224
9.60498 0.62206 0.35487 0.000329 -0.006124 0.014261
6.71488 9.95897 9.57805 -0.086489 0.016106 0.084756
9.34937 -0.04339 3.18524 0.028398 0.028968 0.009066
1.96908 4.31923 0.30715 0.043005 -0.061930 0.112863
9.19398 0.02602 7.81505 -0.048502 0.039051 0.083941
4.06171 5.52677 3.53111 -0.126285 0.005076 -0.201778
7.20566 9.32528 5.18651 0.024984 0.046233 -0.070580
9.47651 5.49943 1.69605 0.009317 -0.005621 0.147350
8.51702 8.04466 0.41493 -0.070063 -0.065026 -0.046684
3.16496 0.01009 5.83485 0.037164 -0.043319 -0.162046
1.41195 4.43749 4.40660 -0.041787 0.046122 -0.014176
1.09989 8.45752 7.51790 -0.026193 -0.082008 0.084339
7.61277 1.95082 1.81561 0.154818 -0.081529 0.014848
0.76937 0.99672 5.95098 -0.015374 -0.024512 -0.044967
3.07535 2.83749 5.36619 0.013436 -0.006422 0.020473
3.65142 5.34356 4.93836 -0.006456 -0.177125 0.230468
2.73608 4.15194 4.95990 0.022859 -0.102317 -0.051075
8.94265 8.96822 0.22480 -0.035814 -0.015363 0.038036
3.21642 9.34476 5.22636 -0.015704 0.121810 0.029201
2.03824 8.20578 7.19059 -0.038220 0.044683 0.117021
7.64548 2.74659 1.16357 -0.001160 0.011663 -0.016077
0.07144 1.73994 6.00845 0.026108 0.078497 0.100612
6.83396 9.58308 8.55242 0.003111 -0.039670 -0.072026
9.55271 0.66908 4.01784 0.016113 -0.070059 -0.005703
1.41696 5.03348 9.85919 -0.041697 0.045804 -0.129913
8.32920 0.53838 7.38789 -0.036409 0.074309 -0.027624
4.39781 6.56112 3.40976 -0.039873 -0.028558 -0.035520
7.58045 9.43255 6.21062 -0.030160 0.015503 0.005856
0.28694 5.19212 2.11512 -0.039815 -0.021387 -0.036464
7.61185 0.37920 9.78810 0.020198 0.068155 0.059882
0.20800 9.71747 2.99692 0.021382 -0.014723 -0.005453
1.65191 4.38188 1.34761 -0.014774 0.032704 0.155835
8.84148 9.31609 8.37342 -0.044733 -0.044853 -0.005336
3.19647 5.42170 2.83012 0.050269 0.010932 0.174194
6.82245 0.14330 4.87315 0.078815 -0.085885 0.000497
9.11507 4.65854 1.08542 0.017749 0.021682 -0.011502
3.00352 6.13418 5.11370 0.324651 -0.096113 0.076604
1.10971 3.75831 3.64950 0.030686 0.033648 0.104456
4.04944 2.73956 5.66242 -0.109851 0.051251 -0.068165
-----------------------------------------------------------------------------------
total drift: -0.015859 0.030456 0.000843
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -630.4804040692 eV
energy without entropy= -630.4248240387 energy(sigma->0) = -630.46187739
d Force = 0.5881955E-02[-0.994E-03, 0.128E-01] d Energy = 0.5996630E-02-0.115E-03
d Force =-0.4533524E+01[-0.443E+01,-0.463E+01] d Ewald =-0.4533612E+01 0.879E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.4258761E-02 (-0.2311322E+01)
number of electron 378.9999945 magnetization
augmentation part 18.6884789 magnetization
free energy = -0.630476149802E+03 energy without entropy= -0.630420539200E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 2) ---------------------------------------
eigenvalue-minimisations : 4434
total energy-change (2. order) :-0.4609172E-01 (-0.5224176E-01)
number of electron 378.9999944 magnetization
augmentation part 18.6930854 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8382
0.8382
free energy = -0.630522241520E+03 energy without entropy= -0.630466634129E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 3) ---------------------------------------
eigenvalue-minimisations : 4497
total energy-change (2. order) : 0.3314137E-02 (-0.9357377E-03)
number of electron 378.9999944 magnetization
augmentation part 18.6901563 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4427
1.0164 1.8690
free energy = -0.630518927383E+03 energy without entropy= -0.630463321287E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 4) ---------------------------------------
eigenvalue-minimisations : 4434
total energy-change (2. order) : 0.1274582E-02 (-0.1020786E-02)
number of electron 378.9999944 magnetization
augmentation part 18.6872755 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2457
2.0171 0.9476 0.7725
free energy = -0.630517652801E+03 energy without entropy= -0.630462047077E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 5) ---------------------------------------
eigenvalue-minimisations : 4371
total energy-change (2. order) : 0.3295492E-05 (-0.2086705E-03)
number of electron 378.9999945 magnetization
augmentation part 18.6880628 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2670
2.3031 0.8583 0.9533 0.9533
free energy = -0.630517649505E+03 energy without entropy= -0.630462044360E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 6) ---------------------------------------
eigenvalue-minimisations : 4389
total energy-change (2. order) : 0.1876961E-04 (-0.9333957E-04)
number of electron 378.9999944 magnetization
augmentation part 18.6883791 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2457
2.3046 0.9883 0.9883 0.9737 0.9737
free energy = -0.630517630736E+03 energy without entropy= -0.630462026206E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 7) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.8462106E-05 (-0.1004784E-04)
number of electron 378.9999944 magnetization
augmentation part 18.6886692 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3093
2.5463 0.9563 0.9563 1.3042 1.3042 0.7883
free energy = -0.630517622273E+03 energy without entropy= -0.630462017539E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 8) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.8593852E-06 (-0.2265809E-05)
number of electron 378.9999944 magnetization
augmentation part 18.6886692 magnetization
free energy = -0.630517621414E+03 energy without entropy= -0.630462016629E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.1979 2 -85.2780 3 -86.5524 4 -86.1721 5 -86.4077
6 -86.0959 7 -86.1644 8 -86.6355 9 -86.5722 10 -86.6141
11 -86.8805 12 -86.3860 13 -86.6340 14 -85.8723 15 -86.8909
16 -86.5621 17 -86.4275 18 -86.8592 19 -85.9826 20 -86.5805
21 -85.8716 22 -87.0711 23 -86.7411 24 -86.6630 25 -86.3282
26 -72.7854 27 -72.7950 28 -72.9108 29 -72.6200 30 -72.5705
31 -72.4523 32 -72.9481 33 -72.7896 34 -72.8957 35 -72.7616
36 -72.7012 37 -72.6136 38 -72.6348 39 -73.0209 40 -72.6029
41 -72.8123 42 -72.7833 43 -72.4965 44 -72.7231 45 -72.7271
46 -72.8019 47 -72.8640 48 -73.0132 49 -72.9331 50 -72.1704
51 -72.7974 52 -72.9440 53 -72.7005 54 -72.7163 55 -72.7752
56 -73.0741 57 -49.8967 58 -50.2651 59 -50.0089 60 -50.0116
61 -51.0008 62 -49.8904 63 -50.2761 64 -64.9211 65 -64.9390
66 -64.6983 67 -64.6849 68 -65.4810 69 -64.5815 70 -65.0576
71 -65.0002 72 -29.2314 73 -35.7567 74 -35.9334 75 -35.6487
76 -36.3341 77 -35.5296 78 -34.3693 79 -34.5351 80 -34.0339
81 -34.4007 82 -34.2363 83 -34.3797 84 -34.4412 85 -34.3292
86 -34.5415 87 -34.3792 88 -34.3600 89 -34.0096 90 -34.1797
91 -34.3247 92 -35.2233 93 -35.2666 94 -35.5894
E-fermi : 4.2172 XC(G=0): -9.0374 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.3061 2.00000
2 -18.1042 2.00000
3 -17.9131 2.00000
4 -17.8161 2.00000
5 -17.7270 2.00000
6 -17.6073 2.00000
7 -17.4843 2.00000
8 -17.4348 2.00000
9 -17.2747 2.00000
10 -17.2575 2.00000
11 -17.2186 2.00000
12 -17.0952 2.00000
13 -17.0324 2.00000
14 -16.9454 2.00000
15 -16.8930 2.00000
16 -16.8473 2.00000
17 -16.7685 2.00000
18 -16.7050 2.00000
19 -16.6560 2.00000
20 -16.6244 2.00000
21 -16.6142 2.00000
22 -16.5381 2.00000
23 -16.4921 2.00000
24 -16.4713 2.00000
25 -16.4436 2.00000
26 -16.4080 2.00000
27 -16.3563 2.00000
28 -16.3267 2.00000
29 -16.2797 2.00000
30 -16.2568 2.00000
31 -16.0935 2.00000
32 -14.3067 2.00000
33 -13.5622 2.00000
34 -13.4141 2.00000
35 -13.1235 2.00000
36 -13.0160 2.00000
37 -12.8155 2.00000
38 -12.5822 2.00000
39 -12.5239 2.00000
40 -10.1034 2.00000
41 -9.9380 2.00000
42 -9.6858 2.00000
43 -9.4589 2.00000
44 -9.2986 2.00000
45 -9.1771 2.00000
46 -8.6478 2.00000
47 -7.5656 2.00000
48 -7.2722 2.00000
49 -7.0481 2.00000
50 -6.8629 2.00000
51 -6.8377 2.00000
52 -6.6650 2.00000
53 -6.5815 2.00000
54 -6.4119 2.00000
55 -6.3654 2.00000
56 -6.1868 2.00000
57 -6.1289 2.00000
58 -5.8860 2.00000
59 -5.7089 2.00000
60 -5.6357 2.00000
61 -5.4077 2.00000
62 -5.3696 2.00000
63 -5.2692 2.00000
64 -5.0508 2.00000
65 -4.9369 2.00000
66 -4.9154 2.00000
67 -4.8837 2.00000
68 -4.6926 2.00000
69 -4.6237 2.00000
70 -4.5436 2.00000
71 -4.4529 2.00000
72 -4.4254 2.00000
73 -4.2980 2.00000
74 -4.2191 2.00000
75 -4.2094 2.00000
76 -4.1137 2.00000
77 -4.0467 2.00000
78 -3.9598 2.00000
79 -3.9265 2.00000
80 -3.8954 2.00000
81 -3.8491 2.00000
82 -3.7939 2.00000
83 -3.7131 2.00000
84 -3.6466 2.00000
85 -3.5985 2.00000
86 -3.5781 2.00000
87 -3.4693 2.00000
88 -3.3910 2.00000
89 -3.3658 2.00000
90 -3.3463 2.00000
91 -3.1809 2.00000
92 -3.1483 2.00000
93 -3.0264 2.00000
94 -2.9670 2.00000
95 -2.8879 2.00000
96 -2.8291 2.00000
97 -2.7663 2.00000
98 -2.7270 2.00000
99 -2.7159 2.00000
100 -2.6616 2.00000
101 -2.6028 2.00000
102 -2.5482 2.00000
103 -2.4586 2.00000
104 -2.3993 2.00000
105 -2.3867 2.00000
106 -2.3269 2.00000
107 -2.2638 2.00000
108 -2.1960 2.00000
109 -2.1228 2.00000
110 -2.0535 2.00000
111 -1.9825 2.00000
112 -1.9512 2.00000
113 -1.8925 2.00000
114 -1.8311 2.00000
115 -1.7514 2.00000
116 -1.6793 2.00000
117 -1.6510 2.00000
118 -1.6218 2.00000
119 -1.5639 2.00000
120 -1.5404 2.00000
121 -1.5069 2.00000
122 -1.4694 2.00000
123 -1.4147 2.00000
124 -1.3575 2.00000
125 -1.3357 2.00000
126 -1.2627 2.00000
127 -1.2315 2.00000
128 -1.1986 2.00000
129 -1.1547 2.00000
130 -1.1227 2.00000
131 -1.0492 2.00000
132 -0.9791 2.00000
133 -0.9561 2.00000
134 -0.9396 2.00000
135 -0.9083 2.00000
136 -0.8735 2.00000
137 -0.8440 2.00000
138 -0.7861 2.00000
139 -0.7473 2.00000
140 -0.7186 2.00000
141 -0.6996 2.00000
142 -0.6230 2.00000
143 -0.5983 2.00000
144 -0.5379 2.00000
145 -0.5187 2.00000
146 -0.4694 2.00000
147 -0.4512 2.00000
148 -0.4202 2.00000
149 -0.3985 2.00000
150 -0.3238 2.00000
151 -0.3028 2.00000
152 -0.2726 2.00000
153 -0.2543 2.00000
154 -0.1506 2.00000
155 -0.1288 2.00000
156 -0.0759 2.00000
157 -0.0480 2.00000
158 -0.0188 2.00000
159 0.0068 2.00000
160 0.0824 2.00000
161 0.1625 2.00000
162 0.1940 2.00000
163 0.2455 2.00000
164 0.2828 2.00000
165 0.3368 2.00000
166 0.3545 2.00000
167 0.3953 2.00000
168 0.4256 2.00000
169 0.4638 2.00000
170 0.5113 2.00000
171 0.5407 2.00000
172 0.6493 2.00000
173 0.6691 2.00000
174 0.7727 2.00000
175 0.8700 2.00000
176 0.9439 2.00000
177 0.9907 2.00000
178 1.1343 2.00000
179 1.2080 2.00000
180 1.2560 2.00000
181 1.4254 2.00000
182 1.5567 2.00000
183 1.5872 2.00000
184 1.8084 2.00000
185 1.9657 2.00000
186 2.2007 2.00000
187 2.3904 2.00000
188 2.9009 2.00000
189 3.2990 2.00000
190 4.2213 0.96505
191 5.5932 -0.00000
192 5.8126 -0.00000
193 6.4343 -0.00000
194 6.7039 -0.00000
195 6.9598 -0.00000
196 7.0957 -0.00000
197 7.2076 -0.00000
198 7.3389 -0.00000
199 7.4729 -0.00000
200 7.8113 -0.00000
201 7.8897 -0.00000
202 8.0339 -0.00000
203 8.1646 -0.00000
204 8.2196 -0.00000
205 8.2758 -0.00000
206 8.3127 -0.00000
207 8.3921 -0.00000
208 8.4393 -0.00000
209 8.5604 -0.00000
210 8.5983 -0.00000
211 8.6559 -0.00000
212 8.7628 -0.00000
213 8.8417 -0.00000
214 8.8553 -0.00000
215 8.9666 -0.00000
216 8.9895 -0.00000
217 9.1061 -0.00000
218 9.1576 -0.00000
219 9.2140 -0.00000
220 9.2659 -0.00000
221 9.3418 -0.00000
222 9.3836 -0.00000
223 9.4391 -0.00000
224 9.5083 -0.00000
225 9.5522 0.00000
226 9.5928 0.00000
227 9.6161 0.00000
228 9.7171 0.00000
229 9.8334 0.00000
230 9.8735 0.00000
231 9.9577 0.00000
232 10.0561 0.00000
233 10.1332 0.00000
234 10.1595 0.00000
235 10.1973 0.00000
236 10.3027 0.00000
237 10.3156 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2953 2.00000
2 -18.1037 2.00000
3 -17.9466 2.00000
4 -17.8381 2.00000
5 -17.6933 2.00000
6 -17.5690 2.00000
7 -17.5115 2.00000
8 -17.4047 2.00000
9 -17.3327 2.00000
10 -17.2594 2.00000
11 -17.1788 2.00000
12 -17.0971 2.00000
13 -17.0312 2.00000
14 -16.9303 2.00000
15 -16.9091 2.00000
16 -16.8715 2.00000
17 -16.7576 2.00000
18 -16.7018 2.00000
19 -16.6590 2.00000
20 -16.6194 2.00000
21 -16.5861 2.00000
22 -16.5718 2.00000
23 -16.5179 2.00000
24 -16.4559 2.00000
25 -16.4399 2.00000
26 -16.3856 2.00000
27 -16.3588 2.00000
28 -16.3253 2.00000
29 -16.2799 2.00000
30 -16.2604 2.00000
31 -16.0960 2.00000
32 -14.3063 2.00000
33 -13.5620 2.00000
34 -13.4134 2.00000
35 -13.1246 2.00000
36 -13.0182 2.00000
37 -12.8160 2.00000
38 -12.5828 2.00000
39 -12.5231 2.00000
40 -10.1042 2.00000
41 -9.9433 2.00000
42 -9.6783 2.00000
43 -9.4566 2.00000
44 -9.2956 2.00000
45 -9.1957 2.00000
46 -8.6304 2.00000
47 -7.5072 2.00000
48 -7.2508 2.00000
49 -7.1064 2.00000
50 -6.8822 2.00000
51 -6.8005 2.00000
52 -6.7296 2.00000
53 -6.5262 2.00000
54 -6.4430 2.00000
55 -6.3033 2.00000
56 -6.2813 2.00000
57 -6.1082 2.00000
58 -5.9619 2.00000
59 -5.7052 2.00000
60 -5.5760 2.00000
61 -5.4548 2.00000
62 -5.3555 2.00000
63 -5.2401 2.00000
64 -5.0949 2.00000
65 -5.0030 2.00000
66 -4.8990 2.00000
67 -4.8239 2.00000
68 -4.7124 2.00000
69 -4.6365 2.00000
70 -4.4811 2.00000
71 -4.4492 2.00000
72 -4.3569 2.00000
73 -4.3061 2.00000
74 -4.2483 2.00000
75 -4.1702 2.00000
76 -4.0985 2.00000
77 -4.0654 2.00000
78 -3.9926 2.00000
79 -3.9407 2.00000
80 -3.8741 2.00000
81 -3.7899 2.00000
82 -3.7435 2.00000
83 -3.7286 2.00000
84 -3.6689 2.00000
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163 0.2410 2.00000
164 0.2716 2.00000
165 0.3208 2.00000
166 0.3555 2.00000
167 0.4168 2.00000
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179 1.1810 2.00000
180 1.2988 2.00000
181 1.4943 2.00000
182 1.5420 2.00000
183 1.6092 2.00000
184 1.7742 2.00000
185 1.9535 2.00000
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187 2.4303 2.00000
188 2.9217 2.00000
189 3.3231 2.00000
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192 5.7980 -0.00000
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194 6.7358 -0.00000
195 7.0413 -0.00000
196 7.1270 -0.00000
197 7.2323 -0.00000
198 7.3617 -0.00000
199 7.6843 -0.00000
200 7.7890 -0.00000
201 7.8747 -0.00000
202 7.9471 -0.00000
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204 8.0933 -0.00000
205 8.2136 -0.00000
206 8.3260 -0.00000
207 8.3973 -0.00000
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211 8.6555 -0.00000
212 8.7437 -0.00000
213 8.7631 -0.00000
214 8.8933 -0.00000
215 8.9341 -0.00000
216 9.0481 -0.00000
217 9.1104 -0.00000
218 9.1329 -0.00000
219 9.1843 -0.00000
220 9.2612 -0.00000
221 9.3201 -0.00000
222 9.3779 -0.00000
223 9.4644 -0.00000
224 9.5490 0.00000
225 9.5701 0.00000
226 9.6393 0.00000
227 9.6847 0.00000
228 9.7301 0.00000
229 9.8279 0.00000
230 9.8623 0.00000
231 9.8909 0.00000
232 10.0255 0.00000
233 10.1013 0.00000
234 10.1462 0.00000
235 10.1965 0.00000
236 10.2408 0.00000
237 10.3099 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
18.738 26.145 0.002 0.016 -0.003 0.004 0.031 -0.005
26.145 36.485 0.003 0.023 -0.004 0.006 0.043 -0.008
0.002 0.003 4.222 0.001 0.001 7.870 0.001 0.002
0.016 0.023 0.001 4.215 -0.002 0.001 7.858 -0.003
-0.003 -0.004 0.001 -0.002 4.218 0.002 -0.003 7.863
0.004 0.006 7.870 0.001 0.002 14.682 0.002 0.004
0.031 0.043 0.001 7.858 -0.003 0.002 14.659 -0.006
-0.005 -0.008 0.002 -0.003 7.863 0.004 -0.006 14.667
total augmentation occupancy for first ion, spin component: 1
9.639 -4.875 0.570 2.058 -1.432 -0.237 -0.770 0.579
-4.875 2.758 -0.407 -1.508 0.986 0.159 0.500 -0.369
0.570 -0.407 4.200 1.555 1.297 -1.318 -0.589 -0.514
2.058 -1.508 1.555 4.435 -0.580 -0.591 -1.245 0.218
-1.432 0.986 1.297 -0.580 4.604 -0.515 0.221 -1.406
-0.237 0.159 -1.318 -0.591 -0.515 0.436 0.213 0.194
-0.770 0.500 -0.589 -1.245 0.221 0.213 0.384 -0.074
0.579 -0.369 -0.514 0.218 -1.406 0.194 -0.074 0.456
------------------------ 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 -4334.56138 -3924.56623 -3566.41005 505.85406 -209.49127 232.99677
Hartree 2482.30389 2703.07641 2988.88862 96.52456 -178.14136 69.04754
E(xc) -1642.72619 -1642.40221 -1643.23091 0.42198 -0.11175 0.86058
Local -3407.17854 -3988.97290 -4658.73120 -567.39442 390.52380 -272.54794
n-local -105.08407 -102.33706 -99.70131 14.90289 1.44952 -3.14859
augment 90.99651 89.25765 87.50766 -3.24617 -1.08082 -0.72811
Kinetic 6445.47058 6395.28782 6419.85267 -59.13798 -8.20158 -33.45783
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 6.5984694 6.7211492 5.5531412 -12.0750759 -5.0534649 -6.9775863
in kB 10.0802817 10.2676959 8.4833654 -18.4467274 -7.7200251 -10.6594469
external PRESSURE = 9.6104477 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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0.469E+02 -.717E+01 0.370E+02 -.511E+02 0.671E+01 -.401E+02 0.411E+01 0.479E+00 0.322E+01 0.185E-03 -.137E-03 -.475E-03
-.400E+01 -.469E+02 0.139E+02 0.209E+01 0.519E+02 -.155E+02 0.195E+01 -.498E+01 0.155E+01 0.105E-03 -.330E-04 -.852E-03
0.118E+02 0.374E+02 0.249E+02 -.134E+02 -.414E+02 -.279E+02 0.169E+01 0.408E+01 0.299E+01 -.124E-03 0.472E-04 0.492E-03
0.430E+02 -.601E+02 -.203E+02 -.469E+02 0.653E+02 0.216E+02 0.422E+01 -.527E+01 -.124E+01 0.221E-03 -.688E-03 -.952E-03
0.238E+02 0.269E+02 0.523E+02 -.254E+02 -.303E+02 -.563E+02 0.163E+01 0.340E+01 0.413E+01 0.130E-03 0.632E-03 -.341E-03
-.404E+02 0.104E+01 -.107E+02 0.474E+02 -.156E+01 0.127E+02 -.692E+01 0.513E+00 -.204E+01 0.470E-04 0.786E-03 -.284E-03
-----------------------------------------------------------------------------------------------
0.156E+02 -.101E+03 -.521E+01 0.298E-12 0.214E-12 -.464E-12 -.156E+02 0.101E+03 0.519E+01 -.127E-02 0.118E-01 -.226E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.55569 6.25237 8.59803 -0.176002 0.079429 -0.142310
7.79637 5.56716 7.96302 0.027828 0.009669 -0.122070
3.78819 4.41681 -0.05013 0.087428 -0.076948 0.014907
2.03002 8.17584 2.50745 0.052433 -0.054338 -0.035038
6.80052 8.38263 0.35638 0.061670 0.061529 0.006212
6.01696 5.52053 6.49512 -0.302147 0.079245 0.013045
2.25080 1.31145 5.17712 -0.026255 -0.042691 0.057471
5.40936 4.57089 2.68069 -0.028201 -0.094887 -0.055794
5.39661 1.07562 9.46014 -0.031201 0.032137 -0.001008
0.18303 4.84968 5.48786 0.031389 0.090766 0.106493
4.45021 0.03740 6.93702 -0.070255 0.036178 -0.099113
2.16652 2.55839 9.91870 0.143585 -0.110308 0.030835
9.90882 1.22922 9.01386 0.045197 0.039762 0.054939
8.65831 8.77665 4.22305 0.058093 0.138611 0.093024
5.92316 1.70396 2.19919 0.021846 -0.009319 0.064680
9.86896 6.97250 0.61103 -0.035169 0.001936 0.059610
8.79907 3.54663 7.57821 0.010207 -0.055985 0.007253
6.17834 2.54728 7.05393 0.099833 0.031501 -0.043706
1.23401 2.03624 2.45159 0.002750 0.063674 -0.063895
5.79949 8.19966 5.34553 0.042482 0.078369 0.001695
0.24533 9.63316 6.56397 0.042004 -0.022439 0.000539
4.89553 9.07031 2.65564 0.028838 0.013597 -0.014587
0.16750 6.99411 7.71828 0.001883 0.048218 0.097397
8.40821 5.78095 3.19478 -0.029106 0.025170 -0.037658
9.15982 1.17798 1.86461 0.079225 -0.038388 0.011518
5.75384 7.43239 9.68586 0.130991 -0.041014 -0.090934
4.14398 5.50363 8.96765 0.010491 -0.019557 0.050254
4.95311 4.62583 1.08702 0.106457 -0.177332 -0.001648
2.01456 1.07610 3.55812 -0.011798 -0.032511 0.025456
2.17310 1.68480 1.14140 0.005666 -0.089310 -0.039151
3.69734 2.89513 9.36456 0.003374 0.063186 -0.095958
5.48874 3.91996 6.47985 0.029211 -0.015681 -0.017256
6.11935 8.35082 1.85809 -0.037065 0.019970 0.010878
6.23213 6.62377 5.28401 -0.099566 -0.013118 0.041072
4.20575 0.36704 8.52492 0.008795 0.091229 -0.061868
5.07036 1.55959 0.82047 0.028512 -0.019959 -0.019394
8.42384 7.38824 3.42721 -0.029444 -0.073451 0.019635
6.11388 2.35022 8.66821 -0.097589 0.055584 0.050850
5.46066 1.24487 6.39204 0.018819 -0.045416 -0.018928
0.30132 6.46849 9.28616 0.008147 -0.001566 0.027896
1.32840 1.65779 8.85221 -0.032515 -0.034038 -0.066951
5.42766 2.98123 3.08185 0.032799 0.007852 0.001593
8.67368 6.97981 7.56234 0.000509 0.055291 -0.088858
1.01109 7.82232 1.24042 -0.037712 0.064288 -0.027362
7.75508 2.61456 6.67055 0.006577 -0.062792 -0.025722
9.14994 2.69383 8.93642 -0.021719 0.013702 0.042000
6.92253 5.16273 2.86919 -0.043451 0.104425 -0.033161
4.70262 8.38145 4.13112 -0.052784 0.019880 0.014827
5.07642 8.67305 6.76731 0.017217 -0.000725 -0.024421
9.86502 8.64319 5.34432 -0.090266 -0.071676 -0.098820
3.45398 8.88242 1.88658 -0.015199 -0.070841 -0.005061
5.46518 0.39757 3.04376 0.000406 0.003845 -0.013109
0.73586 5.98565 6.54632 0.018309 0.041696 -0.045125
10.05726 3.60193 6.53011 -0.041800 -0.044299 0.008921
8.99381 5.13245 4.60171 -0.105423 -0.020497 -0.070530
9.60129 0.62227 0.35653 0.004065 -0.020147 0.050998
6.71039 9.96091 9.57929 0.035775 0.021864 -0.014979
9.35424 -0.04535 3.18547 0.033498 -0.027824 0.007251
1.97936 4.32134 0.31787 -0.025703 0.066805 0.040566
9.18915 0.03604 7.81746 0.002728 -0.018363 -0.044011
4.05959 5.52521 3.51772 -0.031249 -0.036927 0.051509
7.20693 9.32259 5.17822 0.001904 -0.015461 0.047831
9.47874 5.49353 1.70002 0.020716 0.042414 -0.040541
8.51169 8.03856 0.41330 -0.028388 -0.019247 -0.059234
3.16337 0.01217 5.83236 0.105838 0.123843 0.000695
1.41115 4.43809 4.41072 -0.018250 0.065679 0.057611
1.09269 8.45988 7.52875 -0.027172 -0.018491 0.070821
7.61387 1.94515 1.82123 0.021104 -0.011022 -0.008835
0.77350 1.00148 5.95513 -0.072861 -0.013867 -0.046681
3.07466 2.83949 5.36890 -0.054365 -0.003345 -0.023174
3.65373 5.34204 4.93475 0.112497 -0.151139 0.078451
2.73923 4.15106 4.95963 -0.133352 -0.029327 -0.069104
8.93791 8.96314 0.22571 -0.032820 -0.036321 0.040923
3.21884 9.35087 5.22582 -0.005082 -0.009196 -0.070769
2.03525 8.21558 7.21093 -0.000165 0.025523 0.115689
7.64247 2.74357 1.17193 0.011055 0.012755 -0.015227
0.07773 1.74658 6.01573 0.016666 0.067949 0.106645
6.83130 9.58013 8.55242 -0.010029 0.001356 0.005634
9.56427 0.66082 4.02095 0.014215 -0.053255 -0.005513
1.41704 5.04167 9.87841 0.062607 -0.044106 -0.072638
8.32646 0.54626 7.38373 -0.038140 0.078185 -0.026090
4.39189 6.56043 3.40118 -0.050636 0.002583 -0.057655
7.57625 9.42374 6.20639 -0.025905 0.022536 -0.027883
0.29262 5.19558 2.11202 0.010515 -0.050152 0.009059
7.61239 0.37845 9.78831 -0.051238 0.028674 0.046255
0.21118 9.71192 2.98892 -0.012915 -0.005962 0.003367
1.66872 4.38233 1.36204 0.011338 0.008096 0.122646
8.83493 9.32436 8.37083 -0.045602 -0.057879 0.007540
3.19452 5.41106 2.82663 -0.032594 0.016668 0.094764
6.82905 0.14067 4.86826 0.041977 -0.012594 -0.020532
9.12297 4.64851 1.08859 0.027118 0.065681 0.022888
3.00848 6.13448 5.10427 0.284569 -0.074522 0.104452
1.11057 3.75746 3.65576 0.006884 0.028374 0.085224
4.04737 2.74742 5.66019 0.023092 -0.001491 -0.021522
-----------------------------------------------------------------------------------
total drift: -0.011245 0.032932 -0.021235
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -630.5176214140 eV
energy without entropy= -630.4620166286 energy(sigma->0) = -630.49908649
d Force = 0.3711232E-01[ 0.184E-01, 0.559E-01] d Energy = 0.3721734E-01-0.105E-03
d Force =-0.7358141E+01[-0.725E+01,-0.747E+01] d Ewald =-0.7358401E+01 0.261E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.037217 1 .order -0.037112 -0.055857 -0.018367
(g-gl).g = 0.788E-01 g.g = 0.986E-01 gl.gl = 0.125E+00
g(Force) = 0.986E-01 g(Stress)= 0.000E+00 ortho =-0.332E-02
gamma = 0.63103
trial = 0.57902
opt step = 0.85582 (harmonic = 0.86269) maximal distance =0.03006637
next E = -630.522023 (d E = -0.04162)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.5144995E-02 (-0.5284713E+00)
number of electron 378.9999995 magnetization
augmentation part 18.6891141 magnetization
free energy = -0.630512477279E+03 energy without entropy= -0.630456858548E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 2) ---------------------------------------
eigenvalue-minimisations : 4434
total energy-change (2. order) :-0.1046920E-01 (-0.1187812E-01)
number of electron 378.9999994 magnetization
augmentation part 18.6904329 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8417
0.8417
free energy = -0.630522946481E+03 energy without entropy= -0.630467329477E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 3) ---------------------------------------
eigenvalue-minimisations : 4479
total energy-change (2. order) : 0.7473308E-03 (-0.2139222E-03)
number of electron 378.9999994 magnetization
augmentation part 18.6896418 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4459
1.0170 1.8747
free energy = -0.630522199151E+03 energy without entropy= -0.630466582719E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 4) ---------------------------------------
eigenvalue-minimisations : 4434
total energy-change (2. order) : 0.2916386E-03 (-0.2291218E-03)
number of electron 378.9999994 magnetization
augmentation part 18.6888038 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2492
2.0342 0.9491 0.7644
free energy = -0.630521907512E+03 energy without entropy= -0.630466291261E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 5) ---------------------------------------
eigenvalue-minimisations : 4380
total energy-change (2. order) :-0.9664982E-06 (-0.4777045E-04)
number of electron 378.9999994 magnetization
augmentation part 18.6890446 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2630
2.3065 0.8591 0.9432 0.9432
free energy = -0.630521908478E+03 energy without entropy= -0.630466292495E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 6) ---------------------------------------
eigenvalue-minimisations : 4389
total energy-change (2. order) : 0.5300248E-05 (-0.2092577E-04)
number of electron 378.9999994 magnetization
augmentation part 18.6891614 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2463
2.3042 0.9922 0.9922 0.9714 0.9714
free energy = -0.630521903178E+03 energy without entropy= -0.630466287454E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 7) ---------------------------------------
eigenvalue-minimisations : 2697
total energy-change (2. order) : 0.2200697E-05 (-0.2147169E-05)
number of electron 378.9999994 magnetization
augmentation part 18.6891614 magnetization
free energy = -0.630521900978E+03 energy without entropy= -0.630466285174E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.1889 2 -85.2807 3 -86.5489 4 -86.1756 5 -86.4020
6 -86.0908 7 -86.1555 8 -86.6426 9 -86.5735 10 -86.6098
11 -86.8815 12 -86.3909 13 -86.6306 14 -85.8693 15 -86.8966
16 -86.5723 17 -86.4284 18 -86.8558 19 -85.9801 20 -86.5748
21 -85.8665 22 -87.0728 23 -86.7254 24 -86.6850 25 -86.3234
26 -72.7795 27 -72.7920 28 -72.9186 29 -72.6314 30 -72.5706
31 -72.4662 32 -72.9475 33 -72.7919 34 -72.8970 35 -72.7540
36 -72.7143 37 -72.6274 38 -72.6494 39 -73.0134 40 -72.6051
41 -72.8055 42 -72.7680 43 -72.4976 44 -72.7265 45 -72.7174
46 -72.8161 47 -72.8809 48 -73.0119 49 -72.9200 50 -72.1590
51 -72.8003 52 -72.9394 53 -72.6966 54 -72.7154 55 -72.7895
56 -73.0757 57 -49.9002 58 -50.2596 59 -50.0149 60 -50.0017
61 -51.0154 62 -49.8893 63 -50.2865 64 -64.9178 65 -64.9226
66 -64.6886 67 -64.6733 68 -65.4898 69 -64.5756 70 -65.0564
71 -65.0190 72 -29.2288 73 -35.7521 74 -35.9342 75 -35.6414
76 -36.3461 77 -35.5223 78 -34.3597 79 -34.5257 80 -34.0176
81 -34.3895 82 -34.2553 83 -34.3756 84 -34.4546 85 -34.3246
86 -34.5315 87 -34.3764 88 -34.3544 89 -34.0490 90 -34.1899
91 -34.3275 92 -35.2399 93 -35.2628 94 -35.6047
E-fermi : 4.2230 XC(G=0): -9.0370 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.3063 2.00000
2 -18.1042 2.00000
3 -17.9136 2.00000
4 -17.8216 2.00000
5 -17.7290 2.00000
6 -17.6102 2.00000
7 -17.4838 2.00000
8 -17.4383 2.00000
9 -17.2786 2.00000
10 -17.2626 2.00000
11 -17.2197 2.00000
12 -17.1018 2.00000
13 -17.0369 2.00000
14 -16.9496 2.00000
15 -16.8971 2.00000
16 -16.8495 2.00000
17 -16.7727 2.00000
18 -16.7029 2.00000
19 -16.6605 2.00000
20 -16.6237 2.00000
21 -16.6119 2.00000
22 -16.5377 2.00000
23 -16.4981 2.00000
24 -16.4806 2.00000
25 -16.4487 2.00000
26 -16.4131 2.00000
27 -16.3568 2.00000
28 -16.3323 2.00000
29 -16.2796 2.00000
30 -16.2552 2.00000
31 -16.0956 2.00000
32 -14.3063 2.00000
33 -13.5555 2.00000
34 -13.4299 2.00000
35 -13.1202 2.00000
36 -13.0103 2.00000
37 -12.8051 2.00000
38 -12.5778 2.00000
39 -12.5162 2.00000
40 -10.0961 2.00000
41 -9.9336 2.00000
42 -9.6897 2.00000
43 -9.4598 2.00000
44 -9.2951 2.00000
45 -9.1743 2.00000
46 -8.6641 2.00000
47 -7.5654 2.00000
48 -7.2759 2.00000
49 -7.0494 2.00000
50 -6.8620 2.00000
51 -6.8382 2.00000
52 -6.6645 2.00000
53 -6.5855 2.00000
54 -6.4154 2.00000
55 -6.3649 2.00000
56 -6.1865 2.00000
57 -6.1302 2.00000
58 -5.8839 2.00000
59 -5.7088 2.00000
60 -5.6359 2.00000
61 -5.4083 2.00000
62 -5.3685 2.00000
63 -5.2701 2.00000
64 -5.0523 2.00000
65 -4.9388 2.00000
66 -4.9141 2.00000
67 -4.8841 2.00000
68 -4.6967 2.00000
69 -4.6277 2.00000
70 -4.5493 2.00000
71 -4.4508 2.00000
72 -4.4235 2.00000
73 -4.2967 2.00000
74 -4.2169 2.00000
75 -4.2066 2.00000
76 -4.1141 2.00000
77 -4.0474 2.00000
78 -3.9606 2.00000
79 -3.9243 2.00000
80 -3.8945 2.00000
81 -3.8487 2.00000
82 -3.7963 2.00000
83 -3.7114 2.00000
84 -3.6464 2.00000
85 -3.5969 2.00000
86 -3.5753 2.00000
87 -3.4702 2.00000
88 -3.3899 2.00000
89 -3.3674 2.00000
90 -3.3470 2.00000
91 -3.1791 2.00000
92 -3.1502 2.00000
93 -3.0264 2.00000
94 -2.9675 2.00000
95 -2.8906 2.00000
96 -2.8260 2.00000
97 -2.7614 2.00000
98 -2.7270 2.00000
99 -2.7157 2.00000
100 -2.6604 2.00000
101 -2.6023 2.00000
102 -2.5501 2.00000
103 -2.4547 2.00000
104 -2.4018 2.00000
105 -2.3885 2.00000
106 -2.3297 2.00000
107 -2.2648 2.00000
108 -2.1956 2.00000
109 -2.1253 2.00000
110 -2.0536 2.00000
111 -1.9875 2.00000
112 -1.9511 2.00000
113 -1.8955 2.00000
114 -1.8336 2.00000
115 -1.7532 2.00000
116 -1.6815 2.00000
117 -1.6543 2.00000
118 -1.6207 2.00000
119 -1.5625 2.00000
120 -1.5424 2.00000
121 -1.5081 2.00000
122 -1.4716 2.00000
123 -1.4139 2.00000
124 -1.3596 2.00000
125 -1.3351 2.00000
126 -1.2636 2.00000
127 -1.2345 2.00000
128 -1.1996 2.00000
129 -1.1577 2.00000
130 -1.1211 2.00000
131 -1.0505 2.00000
132 -0.9777 2.00000
133 -0.9594 2.00000
134 -0.9425 2.00000
135 -0.9096 2.00000
136 -0.8771 2.00000
137 -0.8469 2.00000
138 -0.7866 2.00000
139 -0.7510 2.00000
140 -0.7215 2.00000
141 -0.7028 2.00000
142 -0.6219 2.00000
143 -0.5994 2.00000
144 -0.5390 2.00000
145 -0.5217 2.00000
146 -0.4716 2.00000
147 -0.4535 2.00000
148 -0.4223 2.00000
149 -0.3992 2.00000
150 -0.3259 2.00000
151 -0.3016 2.00000
152 -0.2710 2.00000
153 -0.2579 2.00000
154 -0.1534 2.00000
155 -0.1295 2.00000
156 -0.0749 2.00000
157 -0.0506 2.00000
158 -0.0146 2.00000
159 0.0046 2.00000
160 0.0793 2.00000
161 0.1595 2.00000
162 0.1939 2.00000
163 0.2463 2.00000
164 0.2781 2.00000
165 0.3329 2.00000
166 0.3490 2.00000
167 0.3942 2.00000
168 0.4194 2.00000
169 0.4597 2.00000
170 0.5090 2.00000
171 0.5387 2.00000
172 0.6389 2.00000
173 0.6688 2.00000
174 0.7689 2.00000
175 0.8693 2.00000
176 0.9457 2.00000
177 0.9919 2.00000
178 1.1356 2.00000
179 1.2033 2.00000
180 1.2624 2.00000
181 1.4282 2.00000
182 1.5612 2.00000
183 1.5892 2.00000
184 1.8169 2.00000
185 1.9712 2.00000
186 2.1850 2.00000
187 2.3811 2.00000
188 2.8937 2.00000
189 3.3118 2.00000
190 4.2271 0.96543
191 5.5903 -0.00000
192 5.8071 -0.00000
193 6.4503 -0.00000
194 6.7040 -0.00000
195 6.9618 -0.00000
196 7.1037 -0.00000
197 7.2157 -0.00000
198 7.3445 -0.00000
199 7.4718 -0.00000
200 7.8191 -0.00000
201 7.8922 -0.00000
202 8.0291 -0.00000
203 8.1646 -0.00000
204 8.2196 -0.00000
205 8.2699 -0.00000
206 8.3120 -0.00000
207 8.3932 -0.00000
208 8.4386 -0.00000
209 8.5609 -0.00000
210 8.5952 -0.00000
211 8.6549 -0.00000
212 8.7598 -0.00000
213 8.8409 -0.00000
214 8.8548 -0.00000
215 8.9677 -0.00000
216 8.9859 -0.00000
217 9.1077 -0.00000
218 9.1587 -0.00000
219 9.2126 -0.00000
220 9.2708 -0.00000
221 9.3408 -0.00000
222 9.3804 -0.00000
223 9.4392 -0.00000
224 9.5132 -0.00000
225 9.5540 0.00000
226 9.5867 0.00000
227 9.6165 0.00000
228 9.7165 0.00000
229 9.8321 0.00000
230 9.8740 0.00000
231 9.9568 0.00000
232 10.0578 0.00000
233 10.1313 0.00000
234 10.1598 0.00000
235 10.1933 0.00000
236 10.3059 0.00000
237 10.3153 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2952 2.00000
2 -18.1035 2.00000
3 -17.9506 2.00000
4 -17.8393 2.00000
5 -17.6972 2.00000
6 -17.5717 2.00000
7 -17.5122 2.00000
8 -17.4055 2.00000
9 -17.3372 2.00000
10 -17.2633 2.00000
11 -17.1811 2.00000
12 -17.1055 2.00000
13 -17.0333 2.00000
14 -16.9347 2.00000
15 -16.9139 2.00000
16 -16.8739 2.00000
17 -16.7612 2.00000
18 -16.7017 2.00000
19 -16.6592 2.00000
20 -16.6243 2.00000
21 -16.5841 2.00000
22 -16.5687 2.00000
23 -16.5222 2.00000
24 -16.4641 2.00000
25 -16.4491 2.00000
26 -16.3899 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
18.737 26.144 0.002 0.016 -0.003 0.004 0.030 -0.006
26.144 36.483 0.003 0.022 -0.004 0.006 0.042 -0.008
0.002 0.003 4.222 0.001 0.001 7.870 0.001 0.002
0.016 0.022 0.001 4.215 -0.002 0.001 7.858 -0.004
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0.004 0.006 7.870 0.001 0.002 14.681 0.002 0.004
0.030 0.042 0.001 7.858 -0.004 0.002 14.658 -0.006
-0.006 -0.008 0.002 -0.004 7.862 0.004 -0.006 14.667
total augmentation occupancy for first ion, spin component: 1
9.648 -4.879 0.571 2.033 -1.454 -0.237 -0.762 0.587
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0.571 -0.409 4.216 1.554 1.284 -1.324 -0.588 -0.511
2.033 -1.488 1.554 4.424 -0.586 -0.591 -1.243 0.221
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0.587 -0.374 -0.511 0.221 -1.407 0.192 -0.075 0.456
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4340.18126 -3922.45526 -3559.46204 507.46953 -207.06045 232.79558
Hartree 2478.41725 2705.31101 2993.61951 97.34767 -177.55823 68.58042
E(xc) -1642.76001 -1642.43973 -1643.27789 0.42765 -0.11723 0.85870
Local -3397.76353 -3993.30132 -4670.36022 -569.69531 387.76271 -271.86930
n-local -105.15137 -102.36341 -99.48044 14.90025 1.61672 -3.08328
augment 91.00660 89.27185 87.49491 -3.24637 -1.10288 -0.73015
Kinetic 6445.71875 6395.53037 6419.86134 -59.39223 -8.47118 -33.48809
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 6.6640932 6.9311863 5.7728302 -12.1888066 -4.9305373 -6.9361114
in kB 10.1805332 10.5885631 8.8189776 -18.6204703 -7.5322323 -10.5960871
external PRESSURE = 9.8626913 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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0.564E+01 -.299E+02 0.186E+02 -.399E+01 0.353E+02 -.191E+02 -.171E+01 -.540E+01 0.458E+00 0.736E-04 -.507E-03 -.904E-03
-.154E+02 -.634E+01 -.388E+02 0.172E+02 0.686E+01 0.438E+02 -.182E+01 -.496E+00 -.503E+01 0.166E-04 -.201E-03 -.433E-03
-.400E+02 0.153E+02 -.121E+02 0.448E+02 -.168E+02 0.142E+02 -.477E+01 0.145E+01 -.204E+01 0.779E-04 -.213E-03 0.405E-04
-.296E+02 -.170E+02 -.840E+01 0.341E+02 0.199E+02 0.949E+01 -.452E+01 -.290E+01 -.105E+01 -.116E-03 0.497E-03 0.749E-03
-.385E+02 0.185E+02 0.110E+02 0.431E+02 -.203E+02 -.118E+02 -.462E+01 0.184E+01 0.812E+00 -.781E-04 -.414E-04 -.243E-03
0.174E+02 -.145E+02 -.422E+02 -.189E+02 0.149E+02 0.475E+02 0.153E+01 -.341E+00 -.518E+01 0.347E-03 0.286E-03 0.525E-03
0.118E+02 0.347E+02 -.181E+02 -.137E+02 -.392E+02 0.208E+02 0.185E+01 0.445E+01 -.274E+01 -.335E-03 0.120E-04 0.525E-03
0.470E+02 -.703E+01 0.369E+02 -.512E+02 0.655E+01 -.401E+02 0.415E+01 0.506E+00 0.323E+01 0.996E-04 -.780E-04 -.567E-03
-.409E+01 -.470E+02 0.139E+02 0.217E+01 0.521E+02 -.154E+02 0.195E+01 -.501E+01 0.155E+01 0.115E-03 -.275E-03 -.867E-03
0.116E+02 0.373E+02 0.249E+02 -.133E+02 -.413E+02 -.278E+02 0.167E+01 0.408E+01 0.298E+01 -.209E-03 -.903E-04 0.523E-03
0.431E+02 -.602E+02 -.202E+02 -.470E+02 0.654E+02 0.215E+02 0.422E+01 -.530E+01 -.122E+01 0.538E-04 -.493E-03 -.698E-03
0.238E+02 0.270E+02 0.523E+02 -.254E+02 -.304E+02 -.563E+02 0.163E+01 0.342E+01 0.413E+01 0.116E-03 0.414E-03 -.535E-03
-.406E+02 0.110E+01 -.107E+02 0.477E+02 -.162E+01 0.127E+02 -.696E+01 0.494E+00 -.204E+01 -.225E-03 0.883E-03 -.302E-03
-----------------------------------------------------------------------------------------------
0.144E+02 -.101E+03 -.639E+01 0.192E-12 0.666E-15 0.597E-12 -.144E+02 0.101E+03 0.639E+01 0.361E-02 0.109E-01 0.216E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.56343 6.24818 8.60174 -0.180308 0.104355 -0.156479
7.79325 5.56761 7.95007 0.030247 0.055726 -0.112331
3.79383 4.41260 -0.05129 0.036017 -0.053646 0.066675
2.02990 8.17242 2.50444 0.054100 -0.046128 -0.041560
6.79839 8.38405 0.35607 0.086788 0.029898 -0.005213
6.00360 5.52380 6.49101 -0.271074 0.073938 0.012286
2.24986 1.31374 5.17506 0.031759 -0.084729 0.163509
5.41188 4.57137 2.67798 -0.054227 -0.210135 -0.026934
5.39602 1.07709 9.46000 -0.043554 0.007363 -0.040236
0.18068 4.85113 5.48956 0.168723 0.069312 0.128217
4.45213 0.03805 6.93591 -0.109457 0.031044 -0.094627
2.16500 2.55981 9.91931 0.131412 -0.129879 0.058462
9.90512 1.23098 9.01619 0.136769 0.027957 0.039276
8.65800 8.77444 4.22268 0.175814 0.236929 0.145306
5.92296 1.70177 2.19930 -0.004035 -0.007270 0.137153
9.86855 6.97077 0.60871 -0.063464 -0.008889 0.074242
8.79912 3.54723 7.58266 0.006108 -0.037310 -0.011028
6.17689 2.54948 7.05525 0.150215 0.022966 -0.151436
1.23297 2.03645 2.45305 -0.033500 0.093652 -0.071874
5.79964 8.19924 5.34173 0.007478 0.123995 0.023613
0.24641 9.63519 6.56551 0.004754 -0.001700 0.044593
4.89363 9.06989 2.65543 0.034507 0.002235 -0.040755
0.16529 6.99454 7.71732 0.022814 0.091405 0.106185
8.41051 5.77847 3.19406 -0.045165 0.069072 0.024590
9.15881 1.17839 1.86553 0.140571 -0.081741 0.037874
5.75168 7.43273 9.68703 0.131104 -0.047113 -0.098057
4.15213 5.49789 8.96816 -0.009511 -0.006637 0.023692
4.96121 4.61930 1.08351 0.102255 -0.167126 0.007427
2.01444 1.07832 3.55913 -0.011821 -0.057102 -0.026398
2.17044 1.68611 1.14295 0.026290 -0.096209 -0.084986
3.69694 2.89321 9.36616 0.006199 0.018186 -0.121014
5.48747 3.91957 6.47603 0.015450 -0.028060 -0.006538
6.12118 8.35273 1.85825 -0.091484 0.032074 0.070066
6.22788 6.62362 5.27784 -0.083273 -0.032345 0.038967
4.20496 0.36869 8.52557 0.020421 0.070712 -0.131848
5.07102 1.55719 0.82045 0.020972 0.001665 0.013660
8.42771 7.38784 3.42888 -0.044216 -0.234515 -0.032336
6.11142 2.35201 8.66659 -0.101586 0.052081 0.143252
5.46506 1.24428 6.39158 -0.003554 -0.052398 -0.006772
0.29766 6.46482 9.28315 0.012924 -0.011503 0.077416
1.32656 1.66119 8.85145 -0.077223 -0.041983 -0.043916
5.42794 2.97948 3.08342 0.041993 0.070351 -0.035125
8.67317 6.98287 7.55918 -0.065250 0.017159 -0.084759
1.01065 7.82243 1.23641 -0.047689 0.049467 -0.031412
7.75531 2.61789 6.67362 -0.024931 -0.069202 -0.021243
9.14824 2.69508 8.94118 -0.043184 0.059434 0.044688
6.92389 5.16196 2.86681 0.004698 0.128760 -0.014607
4.69843 8.38464 4.13201 -0.053291 -0.012016 -0.015225
5.07774 8.67268 6.76456 0.013517 0.028898 -0.013529
9.86568 8.64516 5.34759 -0.136531 -0.081931 -0.161453
3.45355 8.87984 1.88290 -0.006653 -0.068913 0.010388
5.46157 0.39641 3.04669 0.019702 0.060293 -0.059126
0.73500 5.98997 6.54550 0.023174 -0.013821 -0.097365
10.05734 3.60582 6.53478 -0.038436 -0.065306 0.023860
8.99551 5.12805 4.60225 -0.214149 0.031665 -0.156964
9.59953 0.62237 0.35733 0.006134 -0.027660 0.069288
6.70823 9.96184 9.57988 0.093081 0.027550 -0.063459
9.35656 -0.04628 3.18558 0.036886 -0.054833 0.005455
1.98427 4.32235 0.32300 -0.059670 0.129121 0.005124
9.18684 0.04083 7.81861 0.026965 -0.049699 -0.104179
4.05857 5.52446 3.51133 0.017346 -0.055850 0.170532
7.20754 9.32130 5.17426 -0.007924 -0.045022 0.106521
9.47980 5.49071 1.70191 0.027569 0.063071 -0.131338
8.50914 8.03564 0.41252 -0.008324 0.002328 -0.065328
3.16261 0.01316 5.83117 0.137928 0.204483 0.078747
1.41076 4.43837 4.41269 -0.006260 0.075130 0.090087
1.08925 8.46102 7.53394 -0.025964 0.011851 0.063895
7.61440 1.94243 1.82391 -0.044640 0.024239 -0.021281
0.77547 1.00375 5.95712 -0.100732 -0.009680 -0.048126
3.07433 2.84044 5.37019 -0.087313 -0.001799 -0.044291
3.65484 5.34132 4.93302 0.167422 -0.138364 0.007674
2.74074 4.15064 4.95951 -0.205980 0.006913 -0.076322
8.93565 8.96071 0.22615 -0.031175 -0.046356 0.041992
3.21999 9.35380 5.22556 0.000376 -0.072759 -0.119557
2.03382 8.22026 7.22065 0.016145 0.016706 0.115029
7.64103 2.74213 1.17593 0.016935 0.013118 -0.015019
0.08073 1.74976 6.01921 0.011972 0.062911 0.109139
6.83003 9.57872 8.55242 -0.016247 0.021183 0.042094
9.56980 0.65687 4.02244 0.013111 -0.045932 -0.006373
1.41708 5.04558 9.88759 0.113656 -0.087968 -0.046081
8.32515 0.55002 7.38174 -0.038758 0.080002 -0.025681
4.38905 6.56010 3.39707 -0.056039 0.016899 -0.068299
7.57425 9.41953 6.20436 -0.024084 0.026009 -0.045126
0.29534 5.19724 2.11055 0.033830 -0.063087 0.030089
7.61264 0.37808 9.78841 -0.085352 0.010005 0.039559
0.21269 9.70927 2.98509 -0.029879 -0.001248 0.007497
1.67675 4.38255 1.36894 0.023219 -0.003813 0.105492
8.83181 9.32832 8.36960 -0.045753 -0.064233 0.013214
3.19359 5.40597 2.82496 -0.072928 0.018978 0.056660
6.83220 0.13942 4.86593 0.024604 0.022855 -0.030595
9.12674 4.64371 1.09010 0.031386 0.087111 0.039069
3.01086 6.13462 5.09976 0.266134 -0.064617 0.117424
1.11099 3.75706 3.65875 -0.004410 0.025981 0.075809
4.04639 2.75118 5.65913 0.087529 -0.026506 0.000413
-----------------------------------------------------------------------------------
total drift: -0.011129 0.027406 -0.003709
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -630.5219009775 eV
energy without entropy= -630.4662851743 energy(sigma->0) = -630.50336238
d Force = 0.4193905E-02[-0.393E-03, 0.878E-02] d Energy = 0.4279564E-02-0.857E-04
d Force =-0.3439133E+01[-0.341E+01,-0.346E+01] d Ewald =-0.3439155E+01 0.222E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.5628976E-02 (-0.2300382E+01)
number of electron 379.0000088 magnetization
augmentation part 18.6898507 magnetization
free energy = -0.630516274202E+03 energy without entropy= -0.630460619567E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 2) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) :-0.4578237E-01 (-0.5172201E-01)
number of electron 379.0000087 magnetization
augmentation part 18.6944333 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8321
0.8321
free energy = -0.630562056571E+03 energy without entropy= -0.630506402030E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 3) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.3096011E-02 (-0.9191224E-03)
number of electron 379.0000087 magnetization
augmentation part 18.6911655 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4348
1.0179 1.8517
free energy = -0.630558960560E+03 energy without entropy= -0.630503306942E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 4) ---------------------------------------
eigenvalue-minimisations : 4434
total energy-change (2. order) : 0.1370532E-02 (-0.9601117E-03)
number of electron 379.0000088 magnetization
augmentation part 18.6879903 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2619
2.0727 0.9368 0.7760
free energy = -0.630557590027E+03 energy without entropy= -0.630501936089E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 5) ---------------------------------------
eigenvalue-minimisations : 4380
total energy-change (2. order) :-0.4791993E-04 (-0.2276188E-03)
number of electron 379.0000088 magnetization
augmentation part 18.6888035 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2137
2.2502 0.8508 0.8769 0.8769
free energy = -0.630557637947E+03 energy without entropy= -0.630501983860E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 6) ---------------------------------------
eigenvalue-minimisations : 4344
total energy-change (2. order) : 0.4340828E-04 (-0.7881664E-04)
number of electron 379.0000088 magnetization
augmentation part 18.6892751 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2367
2.2873 1.0163 1.0163 0.9317 0.9317
free energy = -0.630557594539E+03 energy without entropy= -0.630501940798E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 7) ---------------------------------------
eigenvalue-minimisations : 4290
total energy-change (2. order) : 0.7711282E-05 (-0.7581791E-05)
number of electron 379.0000088 magnetization
augmentation part 18.6892751 magnetization
free energy = -0.630557586828E+03 energy without entropy= -0.630501932734E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.1618 2 -85.2557 3 -86.5493 4 -86.1786 5 -86.3983
6 -86.0654 7 -86.1534 8 -86.6321 9 -86.5557 10 -86.6194
11 -86.8766 12 -86.4230 13 -86.6418 14 -85.8686 15 -86.9013
16 -86.5711 17 -86.4333 18 -86.8483 19 -85.9996 20 -86.5625
21 -85.9010 22 -87.0789 23 -86.7344 24 -86.6211 25 -86.3289
26 -72.7582 27 -72.7847 28 -72.9344 29 -72.6349 30 -72.6011
31 -72.5039 32 -72.9344 33 -72.7992 34 -72.8651 35 -72.7392
36 -72.7092 37 -72.5749 38 -72.6299 39 -72.9854 40 -72.6080
41 -72.8223 42 -72.7708 43 -72.4972 44 -72.7213 45 -72.7264
46 -72.8383 47 -72.8368 48 -73.0068 49 -72.9039 50 -72.1759
51 -72.8105 52 -72.9490 53 -72.7205 54 -72.7267 55 -72.7412
56 -73.0929 57 -49.8924 58 -50.2644 59 -50.0298 60 -50.0045
61 -51.0351 62 -49.8951 63 -50.2609 64 -64.9144 65 -64.9419
66 -64.7025 67 -64.7065 68 -65.4847 69 -64.5945 70 -65.0551
71 -65.0635 72 -29.2323 73 -35.7711 74 -35.8907 75 -35.6690
76 -36.3426 77 -35.5384 78 -34.3550 79 -34.5413 80 -34.0275
81 -34.3587 82 -34.2528 83 -34.4109 84 -34.4271 85 -34.3364
86 -34.5503 87 -34.3524 88 -34.3298 89 -34.0788 90 -34.2041
91 -34.3202 92 -35.2763 93 -35.2767 94 -35.5755
E-fermi : 4.1987 XC(G=0): -9.0363 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.3015 2.00000
2 -18.1062 2.00000
3 -17.9197 2.00000
4 -17.8322 2.00000
5 -17.7300 2.00000
6 -17.6096 2.00000
7 -17.4763 2.00000
8 -17.4437 2.00000
9 -17.2743 2.00000
10 -17.2538 2.00000
11 -17.2147 2.00000
12 -17.0946 2.00000
13 -17.0353 2.00000
14 -16.9568 2.00000
15 -16.8977 2.00000
16 -16.8409 2.00000
17 -16.7662 2.00000
18 -16.6954 2.00000
19 -16.6537 2.00000
20 -16.6261 2.00000
21 -16.6019 2.00000
22 -16.5310 2.00000
23 -16.4937 2.00000
24 -16.4842 2.00000
25 -16.4461 2.00000
26 -16.4068 2.00000
27 -16.3625 2.00000
28 -16.3487 2.00000
29 -16.2907 2.00000
30 -16.2406 2.00000
31 -16.0980 2.00000
32 -14.3292 2.00000
33 -13.5704 2.00000
34 -13.4240 2.00000
35 -13.1379 2.00000
36 -13.0195 2.00000
37 -12.8387 2.00000
38 -12.5896 2.00000
39 -12.5358 2.00000
40 -10.1140 2.00000
41 -9.9248 2.00000
42 -9.6709 2.00000
43 -9.4780 2.00000
44 -9.2784 2.00000
45 -9.1610 2.00000
46 -8.6599 2.00000
47 -7.5567 2.00000
48 -7.2640 2.00000
49 -7.0409 2.00000
50 -6.8634 2.00000
51 -6.8297 2.00000
52 -6.6724 2.00000
53 -6.5853 2.00000
54 -6.4234 2.00000
55 -6.3597 2.00000
56 -6.1733 2.00000
57 -6.1181 2.00000
58 -5.8833 2.00000
59 -5.7127 2.00000
60 -5.6340 2.00000
61 -5.4104 2.00000
62 -5.3662 2.00000
63 -5.2738 2.00000
64 -5.0445 2.00000
65 -4.9458 2.00000
66 -4.9180 2.00000
67 -4.8840 2.00000
68 -4.6830 2.00000
69 -4.6185 2.00000
70 -4.5467 2.00000
71 -4.4587 2.00000
72 -4.4236 2.00000
73 -4.2951 2.00000
74 -4.2220 2.00000
75 -4.2020 2.00000
76 -4.1103 2.00000
77 -4.0546 2.00000
78 -3.9700 2.00000
79 -3.9255 2.00000
80 -3.8946 2.00000
81 -3.8515 2.00000
82 -3.7948 2.00000
83 -3.7146 2.00000
84 -3.6498 2.00000
85 -3.6039 2.00000
86 -3.5759 2.00000
87 -3.4768 2.00000
88 -3.3967 2.00000
89 -3.3715 2.00000
90 -3.3491 2.00000
91 -3.1896 2.00000
92 -3.1554 2.00000
93 -3.0242 2.00000
94 -2.9664 2.00000
95 -2.8881 2.00000
96 -2.8364 2.00000
97 -2.7669 2.00000
98 -2.7347 2.00000
99 -2.7200 2.00000
100 -2.6578 2.00000
101 -2.6055 2.00000
102 -2.5472 2.00000
103 -2.4589 2.00000
104 -2.4078 2.00000
105 -2.3925 2.00000
106 -2.3330 2.00000
107 -2.2671 2.00000
108 -2.2017 2.00000
109 -2.1324 2.00000
110 -2.0532 2.00000
111 -1.9889 2.00000
112 -1.9506 2.00000
113 -1.8994 2.00000
114 -1.8358 2.00000
115 -1.7555 2.00000
116 -1.6750 2.00000
117 -1.6624 2.00000
118 -1.6193 2.00000
119 -1.5628 2.00000
120 -1.5397 2.00000
121 -1.5121 2.00000
122 -1.4705 2.00000
123 -1.4137 2.00000
124 -1.3576 2.00000
125 -1.3370 2.00000
126 -1.2616 2.00000
127 -1.2324 2.00000
128 -1.2046 2.00000
129 -1.1623 2.00000
130 -1.1223 2.00000
131 -1.0548 2.00000
132 -0.9719 2.00000
133 -0.9590 2.00000
134 -0.9363 2.00000
135 -0.9054 2.00000
136 -0.8793 2.00000
137 -0.8480 2.00000
138 -0.7880 2.00000
139 -0.7565 2.00000
140 -0.7198 2.00000
141 -0.6988 2.00000
142 -0.6170 2.00000
143 -0.5983 2.00000
144 -0.5389 2.00000
145 -0.5117 2.00000
146 -0.4743 2.00000
147 -0.4515 2.00000
148 -0.4148 2.00000
149 -0.3926 2.00000
150 -0.3215 2.00000
151 -0.2904 2.00000
152 -0.2694 2.00000
153 -0.2573 2.00000
154 -0.1520 2.00000
155 -0.1248 2.00000
156 -0.0725 2.00000
157 -0.0414 2.00000
158 -0.0152 2.00000
159 0.0027 2.00000
160 0.0816 2.00000
161 0.1618 2.00000
162 0.1878 2.00000
163 0.2382 2.00000
164 0.2775 2.00000
165 0.3283 2.00000
166 0.3506 2.00000
167 0.3954 2.00000
168 0.4132 2.00000
169 0.4499 2.00000
170 0.5106 2.00000
171 0.5414 2.00000
172 0.6498 2.00000
173 0.6645 2.00000
174 0.7693 2.00000
175 0.8645 2.00000
176 0.9508 2.00000
177 0.9988 2.00000
178 1.1286 2.00000
179 1.2051 2.00000
180 1.2460 2.00000
181 1.4137 2.00000
182 1.5609 2.00000
183 1.5743 2.00000
184 1.7883 2.00000
185 1.9497 2.00000
186 2.1436 2.00000
187 2.3663 2.00000
188 2.9235 2.00000
189 3.3452 2.00000
190 4.2023 0.96938
191 5.6104 -0.00000
192 5.8010 -0.00000
193 6.5007 -0.00000
194 6.7076 -0.00000
195 6.9707 -0.00000
196 7.1034 -0.00000
197 7.2239 -0.00000
198 7.3436 -0.00000
199 7.4669 -0.00000
200 7.8309 -0.00000
201 7.9004 -0.00000
202 8.0194 -0.00000
203 8.1637 -0.00000
204 8.2233 -0.00000
205 8.2719 -0.00000
206 8.3038 -0.00000
207 8.3826 -0.00000
208 8.4292 -0.00000
209 8.5528 -0.00000
210 8.6016 -0.00000
211 8.6558 -0.00000
212 8.7611 -0.00000
213 8.8347 -0.00000
214 8.8649 -0.00000
215 8.9682 -0.00000
216 8.9877 -0.00000
217 9.1041 -0.00000
218 9.1594 -0.00000
219 9.2031 -0.00000
220 9.2759 -0.00000
221 9.3376 -0.00000
222 9.3823 -0.00000
223 9.4421 -0.00000
224 9.5110 -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
18.735 26.140 0.002 0.015 -0.003 0.005 0.029 -0.007
26.140 36.478 0.003 0.021 -0.005 0.007 0.040 -0.009
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0.005 0.007 7.870 0.001 0.003 14.680 0.003 0.005
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-0.007 -0.009 0.003 -0.004 7.862 0.005 -0.007 14.665
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 -4349.34469 -3917.43709 -3548.02455 512.05862 -207.59238 231.65264
Hartree 2470.28689 2710.64140 3003.44628 98.87453 -175.80980 68.32491
E(xc) -1642.80426 -1642.47241 -1643.31296 0.43028 -0.09132 0.86551
Local -3380.55918 -4003.65405 -4691.68066 -575.17839 386.39258 -270.57728
n-local -105.00286 -102.46521 -99.42748 15.03088 1.21449 -3.08091
augment 91.01771 89.29713 87.48763 -3.27075 -1.09671 -0.73289
Kinetic 6445.98546 6395.79419 6419.86683 -59.99349 -8.63012 -33.80161
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 6.9567315 7.0816164 5.7327544 -12.0483208 -5.6132553 -7.3496369
in kB 10.6275878 10.8183706 8.7577551 -18.4058543 -8.5751999 -11.2278175
external PRESSURE = 10.0679045 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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-.291E+02 -.365E+02 0.711E+01 0.320E+02 0.426E+02 -.820E+01 -.283E+01 -.607E+01 0.112E+01 0.111E-02 0.143E-02 -.230E-03
0.202E+02 0.580E+02 0.317E+02 -.199E+02 -.635E+02 -.358E+02 -.378E+00 0.561E+01 0.416E+01 -.907E-03 0.567E-03 -.336E-03
-.684E+02 0.221E+02 0.616E+01 0.749E+02 -.236E+02 -.800E+01 -.654E+01 0.146E+01 0.197E+01 0.413E-03 0.353E-03 0.267E-03
-.173E+02 -.608E+02 0.331E+02 0.175E+02 0.662E+02 -.374E+02 -.220E+00 -.537E+01 0.432E+01 0.284E-03 -.159E-02 -.113E-03
0.396E+02 -.342E+02 0.113E+02 -.443E+02 0.396E+02 -.107E+02 0.468E+01 -.532E+01 -.480E+00 0.176E-02 -.771E-03 0.226E-03
-.846E+01 0.239E+02 0.391E+02 0.904E+01 -.258E+02 -.440E+02 -.582E+00 0.186E+01 0.490E+01 0.298E-04 0.718E-03 0.427E-04
0.750E+00 -.382E+02 -.233E+02 0.370E+00 0.414E+02 0.272E+02 -.110E+01 -.318E+01 -.393E+01 0.162E-02 -.369E-03 0.271E-03
0.147E+02 -.243E+02 0.171E+02 -.175E+02 0.280E+02 -.202E+02 0.296E+01 -.372E+01 0.303E+01 0.107E-02 0.505E-03 -.409E-03
0.289E+02 -.799E+01 0.211E+02 -.332E+02 0.106E+02 -.234E+02 0.430E+01 -.258E+01 0.223E+01 0.141E-02 -.368E-04 -.307E-04
0.592E+01 -.300E+02 0.189E+02 -.431E+01 0.354E+02 -.194E+02 -.167E+01 -.538E+01 0.473E+00 -.193E-02 0.497E-03 -.427E-03
-.154E+02 -.631E+01 -.392E+02 0.172E+02 0.684E+01 0.443E+02 -.181E+01 -.485E+00 -.508E+01 0.886E-03 0.504E-03 -.235E-03
-.400E+02 0.150E+02 -.121E+02 0.448E+02 -.165E+02 0.142E+02 -.477E+01 0.143E+01 -.202E+01 0.202E-02 -.486E-03 -.263E-03
-.298E+02 -.169E+02 -.844E+01 0.343E+02 0.199E+02 0.954E+01 -.455E+01 -.290E+01 -.107E+01 0.498E-03 0.209E-03 -.536E-04
-.386E+02 0.187E+02 0.112E+02 0.432E+02 -.206E+02 -.120E+02 -.462E+01 0.186E+01 0.856E+00 0.881E-03 0.975E-03 0.616E-03
0.170E+02 -.145E+02 -.420E+02 -.184E+02 0.148E+02 0.471E+02 0.147E+01 -.310E+00 -.514E+01 0.147E-02 -.428E-03 0.415E-03
0.119E+02 0.346E+02 -.179E+02 -.138E+02 -.390E+02 0.206E+02 0.186E+01 0.442E+01 -.271E+01 0.126E-02 0.471E-03 -.197E-03
0.470E+02 -.690E+01 0.369E+02 -.512E+02 0.638E+01 -.400E+02 0.418E+01 0.536E+00 0.321E+01 -.968E-03 -.202E-03 -.388E-03
-.437E+01 -.471E+02 0.139E+02 0.246E+01 0.522E+02 -.155E+02 0.192E+01 -.501E+01 0.155E+01 0.554E-04 -.199E-03 -.287E-03
0.114E+02 0.374E+02 0.248E+02 -.130E+02 -.415E+02 -.278E+02 0.166E+01 0.412E+01 0.298E+01 0.179E-02 -.501E-03 0.598E-04
0.432E+02 -.605E+02 -.202E+02 -.472E+02 0.658E+02 0.216E+02 0.420E+01 -.534E+01 -.120E+01 -.116E-02 0.325E-03 0.341E-03
0.237E+02 0.272E+02 0.522E+02 -.254E+02 -.305E+02 -.562E+02 0.162E+01 0.343E+01 0.412E+01 0.185E-02 -.126E-02 0.989E-04
-.404E+02 0.114E+01 -.105E+02 0.473E+02 -.162E+01 0.124E+02 -.692E+01 0.450E+00 -.199E+01 -.213E-02 -.468E-03 -.536E-04
-----------------------------------------------------------------------------------------------
0.163E+02 -.100E+03 -.633E+01 0.149E-12 -.291E-12 0.622E-13 -.162E+02 0.100E+03 0.633E+01 -.253E-01 -.105E-01 -.593E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.57295 6.24325 8.60417 -0.106351 0.117156 -0.135886
7.78812 5.57018 7.92146 -0.070757 0.098469 -0.094651
3.80590 4.40279 -0.05152 -0.066019 0.032482 0.109733
2.03133 8.16438 2.49733 0.010295 -0.050451 -0.052469
6.79691 8.38773 0.35531 0.015036 -0.060515 -0.004382
5.96934 5.53242 6.48338 -0.160236 0.005598 -0.024611
2.24902 1.31558 5.17606 0.034080 -0.014348 0.133117
5.41511 4.56586 2.67188 0.051528 -0.081248 0.078407
5.39353 1.08018 9.45850 -0.005069 -0.042920 -0.054005
0.18126 4.85607 5.49680 -0.053614 -0.018170 -0.068732
4.45251 0.04026 6.93087 0.061800 0.025208 0.059850
2.16606 2.55860 9.92230 0.025771 -0.017038 -0.016302
9.90210 1.23527 9.02192 0.069187 -0.033424 -0.000978
8.66279 8.77739 4.22643 0.048698 -0.108139 -0.118861
5.92247 1.69728 2.20370 -0.006203 0.054762 0.049785
9.86582 6.96713 0.60648 -0.083021 -0.023309 0.073735
8.79940 3.54725 7.59099 -0.053120 0.058994 -0.031847
6.17866 2.55445 7.05317 0.006420 -0.098956 -0.053606
1.22991 2.03974 2.45368 0.001436 0.061584 -0.021738
5.80015 8.20221 5.33508 -0.081531 -0.002263 -0.005658
0.24864 9.63910 6.56987 -0.119489 -0.016134 0.011832
4.89099 9.06915 2.65376 -0.034021 0.010455 -0.014533
0.16168 6.99818 7.71869 -0.034159 0.002566 0.068840
8.41360 5.77575 3.19339 -0.062325 0.006663 -0.009753
9.16115 1.17670 1.86848 0.059248 -0.052254 0.078391
5.75151 7.43195 9.68630 0.140955 0.010609 -0.052892
4.16769 5.48653 8.96988 -0.087518 -0.024606 0.018980
4.98007 4.60148 1.07692 0.045629 -0.145343 -0.034700
2.01386 1.08088 3.56029 -0.034959 -0.039192 -0.058400
2.16607 1.68570 1.14336 0.041748 -0.138545 -0.059411
3.69634 2.89003 9.36557 -0.015956 -0.077698 -0.133448
5.48548 3.91796 6.46839 -0.016311 -0.047417 0.002483
6.12193 8.35741 1.86072 -0.057151 0.010771 0.012933
6.21708 6.62233 5.26705 -0.082196 0.080369 0.016789
4.20406 0.37407 8.52278 -0.000206 0.009749 -0.213867
5.07293 1.55258 0.82084 0.010277 0.034392 0.111597
8.43389 7.37987 3.43115 -0.003746 0.164342 0.100640
6.10353 2.35707 8.66781 -0.043459 0.103265 0.022857
5.47350 1.24153 6.39048 0.010971 0.006086 0.015474
0.29092 6.45733 9.27965 0.014306 -0.003609 0.087507
1.32062 1.66652 8.84863 0.031002 0.017493 0.051987
5.42976 2.97822 3.08542 0.040600 0.002951 -0.015003
8.67020 6.98936 7.55042 -0.036618 -0.001908 -0.076722
1.00834 7.82418 1.22765 -0.043796 0.039396 -0.014572
7.75498 2.62225 6.67894 0.074710 -0.080551 -0.031874
9.14362 2.69933 8.95180 -0.042308 0.054479 0.054930
6.92667 5.16439 2.86174 -0.108195 0.062394 -0.029696
4.68865 8.39049 4.13328 -0.024873 -0.024848 -0.050955
5.08073 8.67285 6.75878 -0.042899 0.122551 0.031064
9.86278 8.64648 5.34902 0.068044 -0.012027 0.056930
3.45252 8.87271 1.87605 0.039970 -0.040647 0.020548
5.45517 0.39601 3.05059 0.003834 0.037507 -0.052256
0.73402 5.99796 6.54091 0.039495 0.083366 0.017743
10.05631 3.61139 6.54458 0.034269 -0.056408 -0.012798
8.99226 5.12047 4.59850 -0.013248 -0.038181 0.035382
9.59630 0.62172 0.36100 0.044550 -0.036797 0.011192
6.70690 9.96449 9.57908 0.032140 -0.004862 -0.066653
9.36222 -0.04978 3.18596 0.015666 -0.030130 -0.018184
1.99200 4.32827 0.33312 0.058467 -0.042268 0.069849
9.18317 0.04862 7.81766 -0.026977 -0.068777 -0.087996
4.05714 5.52130 3.50411 0.119193 -0.069978 0.136902
7.20849 9.31742 5.16982 -0.016837 0.026986 0.017403
9.48271 5.48715 1.70157 0.093680 0.093350 -0.101464
8.50393 8.03005 0.40900 0.020924 -0.011284 -0.047775
3.16536 0.02134 5.83127 0.073166 -0.095663 -0.120562
1.40982 4.44123 4.41928 -0.056922 0.067099 0.014724
1.08176 8.46358 7.54597 0.037382 0.092242 -0.003674
7.61407 1.93790 1.82848 -0.026527 0.006815 -0.004350
0.77622 1.00788 5.95950 -0.102483 -0.059346 -0.047343
3.07103 2.84225 5.37135 0.025743 -0.013879 -0.021943
3.66211 5.33567 4.92990 0.142841 -0.113031 -0.036361
2.73736 4.15003 4.95692 -0.075381 0.033278 0.015930
8.93029 8.95457 0.22829 0.007499 0.003461 0.027534
3.22225 9.35725 5.22140 -0.008346 0.120858 0.021924
2.03154 8.22988 7.24307 0.020788 0.004030 0.126742
7.63875 2.73973 1.18324 0.021006 0.017345 -0.019628
0.08695 1.75786 6.02932 -0.006254 0.063115 0.111839
6.82707 9.57663 8.55371 -0.003921 0.030763 0.025288
9.58094 0.64778 4.02513 0.023268 -0.014580 -0.003214
1.42063 5.05050 9.90403 0.102846 -0.043820 -0.073604
8.32143 0.55979 7.37708 0.026705 0.039327 0.005678
4.38183 6.55997 3.38700 -0.065687 -0.031957 -0.055879
7.56961 9.41214 6.19905 0.012802 0.046290 0.051284
0.30166 5.19853 2.10859 -0.003561 -0.046379 0.026932
7.61052 0.37769 9.78982 -0.039657 0.045178 0.034891
0.21473 9.70407 2.97789 -0.002066 -0.020305 0.011059
1.69307 4.38285 1.38558 0.048412 -0.011680 -0.000511
8.82433 9.33404 8.36760 -0.018949 -0.001259 -0.024004
3.18954 5.39667 2.82345 -0.082715 0.020214 0.051321
6.83908 0.13768 4.86045 0.011474 0.019604 -0.014103
9.13503 4.63706 1.09425 0.007167 0.053317 -0.001483
3.02362 6.13292 5.09459 0.237832 -0.047296 0.156767
1.11166 3.75707 3.66689 -0.030480 0.047884 0.078828
4.04715 2.75768 5.65707 -0.006743 -0.031372 -0.024285
-----------------------------------------------------------------------------------
total drift: 0.025581 0.021530 -0.009885
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -630.5575868278 eV
energy without entropy= -630.5019327341 energy(sigma->0) = -630.53903546
d Force = 0.3551036E-01[ 0.182E-01, 0.529E-01] d Energy = 0.3568585E-01-0.175E-03
d Force =-0.7292023E+01[-0.716E+01,-0.743E+01] d Ewald =-0.7292203E+01 0.180E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.035686 1 .order -0.035510 -0.052854 -0.018167
(g-gl).g = 0.836E-01 g.g = 0.845E-01 gl.gl = 0.986E-01
g(Force) = 0.845E-01 g(Stress)= 0.000E+00 ortho =-0.142E-02
gamma = 0.84811
trial = 0.63438
opt step = 0.95214 (harmonic = 0.96661) maximal distance =0.03365316
next E = -630.562159 (d E = -0.04026)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 1) ---------------------------------------