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 2025.06.19 12:44:09
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. SiCON + 2*B from job 1971
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 = 0.73 1.11 0.75 0.77 0.82 0.32
NPAR = 3
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE B 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
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 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 N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE B 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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 = 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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 22.11
optimisation between [QCUT,QGAM] = [ 10.17, 20.34] = [ 28.97,115.86] Ry
Optimized for a Real-space Cutoff 1.19 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.171 53.033 0.46E-03 0.34E-03 0.19E-06
0 7 10.171 34.740 0.46E-03 0.33E-03 0.19E-06
1 7 10.171 30.949 0.41E-03 0.76E-03 0.13E-06
1 7 10.171 19.518 0.38E-03 0.69E-03 0.12E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 3 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 4 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE B 06Sep2000 :
energy of atom 5 EATOM= -71.1703
kinetic energy error for atom= 0.0020 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 6 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: structure opt. SiCON + 2*B from job 1971
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 0.462 0.661 0.867- 33 1.68 56 1.72
2 0.272 0.086 0.320- 49 1.62 37 1.64
3 0.237 0.090 0.052- 49 1.62 42 1.64
4 0.354 0.310 0.934- 42 1.65 34 1.70
5 0.519 0.420 0.691- 71 1.41 48 1.64
6 0.612 0.790 0.169- 52 1.63 36 1.66
7 0.537 0.630 0.587- 71 1.38 50 1.65
8 0.415 0.056 0.829- 41 1.65 39 1.66
9 0.480 0.140 0.079- 39 1.64 45 1.65
10 0.852 0.732 0.324- 44 1.63 54 1.63
11 0.608 0.232 0.865- 48 1.65 39 1.69
12 0.545 0.153 0.630- 48 1.65 41 1.67
13 0.059 0.660 0.903- 53 1.66 46 1.71
14 0.134 0.174 0.838- 42 1.65 43 1.65
15 0.212 0.476 0.463- 72 1.38 40 1.62
16 0.434 0.463 0.394- 72 1.37 38 1.67
17 0.881 0.729 0.737- 32 1.65 53 1.65
18 0.106 0.725 0.138- 46 1.65 35 1.76
19 0.749 0.309 0.652- 48 1.64 47 1.66
20 0.914 0.305 0.852- 47 1.64 43 1.66
21 0.703 0.505 0.345- 54 1.67 38 1.68
22 0.476 0.787 0.401- 52 1.64 50 1.64
23 0.509 0.875 0.666- 41 1.64 50 1.66
24 0.984 0.871 0.508- 51 1.66 44 1.67
25 0.351 0.843 0.185- 52 1.65 35 1.83
26 0.549 0.005 0.286- 52 1.62 45 1.63
27 0.085 0.611 0.637- 40 1.64 53 1.65
28 0.006 0.367 0.607- 47 1.67 40 1.67
29 0.966 0.520 0.402- 40 1.63 54 1.66
30 0.322 0.273 0.489- 72 1.38 37 1.63
31 0.950 0.102 0.019- 43 1.66 55 1.71
32 0.802 0.592 0.701- 93 1.48 100 1.48 17 1.65 47 2.29
33 0.607 0.692 0.939- 101 1.43 102 1.43 36 1.65 1 1.68
34 0.376 0.432 0.047- 4 1.70 56 1.71 63 1.74 64 1.86
35 0.275 0.685 0.143- 18 1.76 25 1.83 56 2.20
36 0.681 0.809 0.023- 102 1.34 33 1.65 6 1.66 101 1.70 57 1.76 65 1.86
37 0.252 0.129 0.474- 30 1.63 2 1.64 58 1.69 62 1.71
38 0.566 0.421 0.305- 16 1.67 21 1.68 60 1.72 64 1.86
39 0.533 0.100 0.932- 9 1.64 8 1.66 11 1.69 65 1.85
40 0.067 0.496 0.525- 15 1.62 29 1.63 27 1.64 28 1.67
41 0.452 0.026 0.674- 23 1.64 8 1.65 58 1.66 12 1.67
42 0.219 0.226 0.966- 3 1.64 4 1.65 14 1.65 67 1.86
43 0.975 0.154 0.866- 14 1.65 20 1.66 31 1.66 68 1.86
44 0.856 0.870 0.405- 10 1.63 24 1.67 69 1.84 66 1.89
45 0.579 0.142 0.208- 26 1.63 9 1.65 60 1.70 61 1.70
46 0.978 0.684 0.048- 18 1.65 13 1.71 57 1.73 70 1.87
47 0.882 0.382 0.713- 20 1.64 19 1.66 28 1.67 32 2.29
48 0.601 0.282 0.711- 5 1.64 19 1.64 11 1.65 12 1.65
49 0.173 0.065 0.196- 94 1.47 97 1.47 3 1.62 2 1.62
50 0.559 0.784 0.540- 22 1.64 7 1.65 23 1.66 69 1.84
51 0.033 0.978 0.621- 24 1.66 62 1.74 59 1.77 68 1.87
52 0.495 0.857 0.257- 26 1.62 6 1.63 22 1.64 25 1.65
53 0.043 0.718 0.751- 27 1.65 17 1.65 13 1.66 59 1.72
54 0.846 0.573 0.305- 10 1.63 29 1.66 21 1.67 70 1.88
55 0.881 0.139 0.168- 95 1.49 61 1.69 31 1.71 66 1.87
56 0.354 0.581 0.970- 73 1.03 34 1.71 1 1.72 35 2.20
57 0.854 0.800 0.029- 74 1.03 46 1.73 36 1.76
58 0.335 0.015 0.560- 75 1.02 41 1.66 37 1.69
59 0.119 0.866 0.723- 76 1.02 53 1.72 51 1.77
60 0.575 0.254 0.331- 77 1.02 45 1.70 38 1.72
61 0.722 0.163 0.122- 78 1.02 55 1.69 45 1.70
62 0.096 0.113 0.536- 79 1.03 37 1.71 51 1.74
63 0.245 0.396 0.149- 80 1.02 67 1.48 34 1.74
64 0.540 0.449 0.127- 99 1.10 98 1.10 38 1.86 34 1.86
65 0.655 0.964 0.929- 87 1.09 81 1.10 39 1.85 36 1.86
66 0.872 0.034 0.318- 88 1.11 82 1.11 55 1.87 44 1.89
67 0.135 0.357 0.062- 89 1.09 83 1.11 63 1.48 42 1.86
68 0.906 0.046 0.735- 90 1.10 84 1.10 43 1.86 51 1.87
69 0.715 0.874 0.518- 85 1.10 91 1.10 50 1.84 44 1.84
70 0.883 0.545 0.126- 86 1.09 92 1.10 46 1.87 54 1.88
71 0.517 0.558 0.701- 7 1.38 5 1.41
72 0.325 0.402 0.447- 16 1.37 30 1.38 15 1.38
73 0.259 0.610 0.955- 56 1.03
74 0.890 0.891 0.006- 57 1.03
75 0.298 0.922 0.551- 58 1.02
76 0.176 0.904 0.797- 59 1.02
77 0.532 0.222 0.416- 60 1.02
78 0.713 0.216 0.037- 61 1.02
79 0.049 0.199 0.558- 62 1.03
80 0.219 0.464 0.218- 63 1.02
81 0.651 0.924 0.828- 65 1.10
82 0.788 0.088 0.362- 66 1.11
83 0.101 0.435 0.996- 67 1.11
84 0.828 0.100 0.684- 68 1.10
85 0.759 0.873 0.617- 69 1.10
86 0.924 0.447 0.111- 70 1.09
87 0.749 0.016 0.936- 65 1.09
88 0.956 0.073 0.375- 66 1.11
89 0.051 0.324 0.121- 67 1.09
90 0.860 0.959 0.780- 68 1.10
91 0.672 0.974 0.510- 69 1.10
92 0.787 0.545 0.074- 70 1.10
93 0.771 0.595 0.559- 32 1.48
94 0.107 0.936 0.199- 49 1.47
95 0.923 0.271 0.216- 55 1.49
96 0.179 0.798 0.366-
97 0.072 0.167 0.222- 49 1.47
98 0.615 0.390 0.075- 64 1.10
99 0.567 0.552 0.107- 64 1.10
100 0.681 0.583 0.781- 32 1.48
101 0.518 0.778 0.006- 33 1.43 36 1.70
102 0.639 0.697 0.076- 36 1.34 33 1.43
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)
0.461710130 0.660870200 0.866629900
0.272159720 0.085974100 0.319733140
0.236527510 0.090338130 0.052343840
0.353513070 0.310210670 0.934154440
0.519453760 0.419595060 0.691093620
0.612207390 0.790286110 0.169285710
0.536556400 0.630369440 0.587278910
0.414689330 0.055984160 0.829063570
0.480233440 0.139796300 0.078859660
0.851738460 0.732224610 0.323680760
0.608311570 0.231694190 0.864975280
0.545365770 0.153468170 0.629508220
0.058605490 0.660381300 0.902874770
0.133976350 0.173574860 0.838084170
0.211530800 0.475722140 0.462633880
0.433671180 0.462675190 0.393528490
0.880718660 0.729461940 0.737209330
0.106021900 0.724662230 0.138398860
0.749364590 0.308826320 0.652347590
0.913722250 0.305440240 0.851746020
0.702562240 0.504760830 0.344822430
0.476175500 0.786688230 0.400958070
0.508888250 0.874852440 0.666086200
0.983505040 0.871226320 0.507723180
0.350532740 0.842980380 0.185421770
0.549454020 0.004525220 0.285681300
0.085302590 0.610692860 0.637403500
0.006089570 0.367283830 0.606974860
0.966162270 0.519724640 0.402450730
0.321811680 0.273386870 0.488810740
0.949763060 0.102213510 0.018779860
0.802184700 0.592214200 0.700575580
0.607188540 0.692052500 0.939099280
0.376450130 0.432245040 0.046735030
0.274920710 0.685056620 0.142666650
0.681357480 0.809426110 0.022629980
0.251983520 0.129351270 0.473544470
0.565695410 0.420850510 0.305208790
0.533475040 0.099571380 0.932315530
0.066565770 0.496202450 0.525476280
0.452124920 0.026047350 0.673940210
0.218924100 0.225823480 0.965725490
0.974864380 0.154432970 0.865628580
0.855847600 0.870411120 0.404775940
0.579405960 0.141553140 0.207584520
0.977735070 0.683678270 0.048329040
0.881908600 0.381815250 0.713003330
0.601112590 0.282080030 0.711215710
0.172746110 0.064827650 0.196253970
0.558965340 0.783815770 0.539632800
0.032821470 0.977824840 0.620911210
0.495350230 0.856758220 0.257278700
0.042597210 0.718265870 0.751225790
0.846330610 0.572701640 0.304633950
0.880789740 0.139360130 0.167662500
0.354157600 0.580677180 0.970339170
0.853984010 0.799790030 0.029222390
0.335417990 0.015002700 0.560038350
0.119458950 0.866372480 0.722582510
0.575455840 0.254118270 0.331262030
0.722009380 0.162787340 0.122345230
0.096117660 0.112620240 0.535681270
0.244713720 0.395845230 0.149146650
0.540235060 0.449064450 0.126582590
0.655075760 0.963977050 0.928549840
0.872451700 0.033802870 0.318166150
0.134968850 0.356517010 0.062336920
0.905993720 0.046211250 0.735245600
0.714521220 0.874295870 0.518451250
0.883297820 0.545349670 0.125547340
0.516571710 0.557635840 0.700740260
0.324832010 0.402356810 0.446680990
0.258792230 0.610023810 0.954903150
0.890290180 0.891089030 0.005938970
0.297927360 0.922192940 0.551101510
0.176083410 0.904307060 0.796596860
0.532290890 0.221735740 0.416282700
0.713064080 0.215576250 0.037112150
0.049192870 0.199271940 0.558480690
0.218657530 0.464083630 0.218018720
0.651123880 0.924134210 0.827581930
0.787924450 0.087945090 0.362038040
0.100619280 0.435198870 0.995512590
0.827732110 0.100074910 0.683718740
0.758850400 0.872980300 0.616973780
0.924211490 0.447273380 0.110640520
0.748702220 0.016079990 0.936448970
0.956314470 0.073319060 0.375258370
0.051170160 0.323808860 0.120626320
0.860416650 0.959381850 0.780157380
0.671579040 0.973831840 0.509791770
0.787442690 0.544626330 0.074418720
0.770650150 0.595465650 0.558815290
0.106813340 0.936429440 0.199177520
0.922583320 0.271113130 0.215687230
0.178513190 0.798463550 0.365920630
0.072342540 0.166531920 0.221719150
0.614724800 0.389764250 0.075093430
0.567137090 0.552013670 0.107444810
0.680956750 0.583081580 0.780504080
0.518199080 0.777918300 0.006314970
0.638885740 0.696960050 0.076143850
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
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
----------------------------------------------------------------------------------------
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= 246
number of dos NEDOS = 301 number of ions NIONS = 102
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 = 31 24 8 7 2 30
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. SiCON + 2*B from job 1971
POSCAR = structure opt. SiCON + 2*B from job 1971
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 = 16.00 28.09 14.00 12.01 10.81 1.00
Ionic Valenz
ZVAL = 6.00 4.00 5.00 4.00 3.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.75 0.77 0.82 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00 1.00
NELECT = 386.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.10E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 10.28 69.39
Fermi-wavevector in a.u.,A,eV,Ry = 1.173213 2.217051 18.727452 1.376429
Thomas-Fermi vector in A = 2.309630
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 53
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)
0.46171013 0.66087020 0.86662990
0.27215972 0.08597410 0.31973314
0.23652751 0.09033813 0.05234384
0.35351307 0.31021067 0.93415444
0.51945376 0.41959506 0.69109362
0.61220739 0.79028611 0.16928571
0.53655640 0.63036944 0.58727891
0.41468933 0.05598416 0.82906357
0.48023344 0.13979630 0.07885966
0.85173846 0.73222461 0.32368076
0.60831157 0.23169419 0.86497528
0.54536577 0.15346817 0.62950822
0.05860549 0.66038130 0.90287477
0.13397635 0.17357486 0.83808417
0.21153080 0.47572214 0.46263388
0.43367118 0.46267519 0.39352849
0.88071866 0.72946194 0.73720933
0.10602190 0.72466223 0.13839886
0.74936459 0.30882632 0.65234759
0.91372225 0.30544024 0.85174602
0.70256224 0.50476083 0.34482243
0.47617550 0.78668823 0.40095807
0.50888825 0.87485244 0.66608620
0.98350504 0.87122632 0.50772318
0.35053274 0.84298038 0.18542177
0.54945402 0.00452522 0.28568130
0.08530259 0.61069286 0.63740350
0.00608957 0.36728383 0.60697486
0.96616227 0.51972464 0.40245073
0.32181168 0.27338687 0.48881074
0.94976306 0.10221351 0.01877986
0.80218470 0.59221420 0.70057558
0.60718854 0.69205250 0.93909928
0.37645013 0.43224504 0.04673503
0.27492071 0.68505662 0.14266665
0.68135748 0.80942611 0.02262998
0.25198352 0.12935127 0.47354447
0.56569541 0.42085051 0.30520879
0.53347504 0.09957138 0.93231553
0.06656577 0.49620245 0.52547628
0.45212492 0.02604735 0.67394021
0.21892410 0.22582348 0.96572549
0.97486438 0.15443297 0.86562858
0.85584760 0.87041112 0.40477594
0.57940596 0.14155314 0.20758452
0.97773507 0.68367827 0.04832904
0.88190860 0.38181525 0.71300333
0.60111259 0.28208003 0.71121571
0.17274611 0.06482765 0.19625397
0.55896534 0.78381577 0.53963280
0.03282147 0.97782484 0.62091121
0.49535023 0.85675822 0.25727870
0.04259721 0.71826587 0.75122579
0.84633061 0.57270164 0.30463395
0.88078974 0.13936013 0.16766250
0.35415760 0.58067718 0.97033917
0.85398401 0.79979003 0.02922239
0.33541799 0.01500270 0.56003835
0.11945895 0.86637248 0.72258251
0.57545584 0.25411827 0.33126203
0.72200938 0.16278734 0.12234523
0.09611766 0.11262024 0.53568127
0.24471372 0.39584523 0.14914665
0.54023506 0.44906445 0.12658259
0.65507576 0.96397705 0.92854984
0.87245170 0.03380287 0.31816615
0.13496885 0.35651701 0.06233692
0.90599372 0.04621125 0.73524560
0.71452122 0.87429587 0.51845125
0.88329782 0.54534967 0.12554734
0.51657171 0.55763584 0.70074026
0.32483201 0.40235681 0.44668099
0.25879223 0.61002381 0.95490315
0.89029018 0.89108903 0.00593897
0.29792736 0.92219294 0.55110151
0.17608341 0.90430706 0.79659686
0.53229089 0.22173574 0.41628270
0.71306408 0.21557625 0.03711215
0.04919287 0.19927194 0.55848069
0.21865753 0.46408363 0.21801872
0.65112388 0.92413421 0.82758193
0.78792445 0.08794509 0.36203804
0.10061928 0.43519887 0.99551259
0.82773211 0.10007491 0.68371874
0.75885040 0.87298030 0.61697378
0.92421149 0.44727338 0.11064052
0.74870222 0.01607999 0.93644897
0.95631447 0.07331906 0.37525837
0.05117016 0.32380886 0.12062632
0.86041665 0.95938185 0.78015738
0.67157904 0.97383184 0.50979177
0.78744269 0.54462633 0.07441872
0.77065015 0.59546565 0.55881529
0.10681334 0.93642944 0.19917752
0.92258332 0.27111313 0.21568723
0.17851319 0.79846355 0.36592063
0.07234254 0.16653192 0.22171915
0.61472480 0.38976425 0.07509343
0.56713709 0.55201367 0.10744481
0.68095675 0.58308158 0.78050408
0.51819908 0.77791830 0.00631497
0.63888574 0.69696005 0.07614385
position of ions in cartesian coordinates (Angst):
4.69097492 6.71444123 8.80495978
2.76514276 0.87349686 3.24848870
2.40311950 0.91783540 0.53181341
3.59169279 3.15174041 9.49100911
5.27765020 4.26308581 7.02151118
6.22002708 8.02930688 1.71994281
5.45141302 6.40455351 5.96675373
4.21324359 0.56879907 8.42328587
4.87917175 1.42033041 0.80121415
8.65366275 7.43940204 3.28859652
6.18044555 2.35401297 8.78814884
5.54091622 1.55923661 6.39580352
0.59543178 6.70947401 9.17320766
1.36119972 1.76352058 8.51493517
2.14915293 4.83333694 4.70036022
4.40609919 4.70077993 3.99824946
8.94810159 7.41133331 7.49004679
1.07718250 7.36256826 1.40613242
7.61354423 3.13767541 6.62785151
9.28341806 3.10327284 8.65373956
7.13803236 5.12837003 3.50339589
4.83794308 7.99275242 4.07373399
5.17030462 8.88850079 6.76743579
9.99241121 8.85165941 5.15846751
3.56141264 8.56468066 1.88388518
5.58245284 0.04597624 2.90252201
0.86667431 6.20463946 6.47601956
0.06187003 3.73160371 6.16686458
9.81620866 5.28040234 4.08889942
3.26960667 2.77761060 4.96631712
9.64959269 1.03848926 0.19080338
8.15019655 6.01689627 7.11784789
6.16903557 7.03125340 9.54124868
3.82473332 4.39160961 0.47482790
2.79319441 6.96017526 1.44949316
6.92259200 8.22376928 0.22992060
2.56015256 1.31420890 4.81121182
5.74746537 4.27584118 3.10092131
5.42010641 1.01164522 9.47232578
0.67630822 5.04141689 5.33883900
4.59358919 0.26464108 6.84723253
2.22426886 2.29436656 9.81177098
9.90462210 1.56903898 8.79478637
8.69541162 8.84337698 4.11252355
5.88676455 1.43817990 2.10905872
9.93378831 6.94617122 0.49102305
8.96019138 3.87924294 7.24411383
6.10730391 2.86593310 7.22595161
1.75510048 0.65864892 1.99394034
5.67908785 7.96356822 5.48266925
0.33346614 9.93470037 6.30845789
5.03275834 8.70466352 2.61395159
0.43278765 7.29758124 7.63245403
8.59871900 5.81864866 3.09508093
8.94882376 1.41589892 1.70345100
3.59824122 5.89968015 9.85864597
8.67647754 8.12586670 0.29689948
3.40784678 0.15242743 5.68998964
1.21370293 8.80234440 7.34143830
5.84663133 2.58184162 3.36562222
7.33561530 1.65391937 1.24302754
0.97655543 1.14422164 5.44252170
2.48629140 4.02178754 1.51532996
5.48878821 4.56249481 1.28607911
6.65556972 9.79400683 9.43406637
8.86410927 0.34343716 3.23256808
1.37128352 3.62221282 0.63334311
9.20489620 0.46950630 7.47009530
7.25953560 8.88284604 5.26746470
8.97430585 5.54075265 1.27556097
5.24836857 5.66558013 7.11952104
3.30029322 4.08794519 4.53827886
2.62932906 6.19784191 9.70181600
9.04534823 9.05346454 0.06033994
3.02694198 9.36948027 5.59919134
1.78900745 9.18775973 8.09342410
5.40807544 2.25283512 4.22943223
7.24473105 2.19025470 0.37705944
0.49979956 2.02460291 5.67416381
2.22156050 4.71508968 2.21507020
6.61541862 9.38920357 8.40823241
8.00531241 0.89352211 3.67830649
1.02229188 4.42162052 10.11440791
8.40975824 1.01676109 6.94658240
7.70992006 8.86947985 6.26845360
9.38998874 4.54429754 1.12410768
7.60681456 0.16337270 9.51432154
9.71615502 0.74492165 3.81262504
0.51988883 3.28989802 1.22556341
8.74183316 9.74731960 7.92639898
6.82324305 9.89413149 5.17948438
8.00041773 5.53340351 0.75609420
7.82980552 6.04993100 5.67756335
1.08522353 9.51412311 2.02364360
9.37344653 2.75450940 2.19138226
1.81369401 8.11238967 3.71775360
0.73500021 1.69196431 2.25266656
6.24560397 3.96000478 0.76294925
5.76211283 5.60845889 1.09163927
6.91852058 5.92410885 7.92992145
5.26490265 7.90364993 0.06416010
6.49107912 7.08111411 0.77362152
--------------------------------------------------------------------------------------------------------
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 297228. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 11338. kBytes
fftplans : 12087. kBytes
grid : 35449. kBytes
one-center: 313. kBytes
wavefun : 208041. 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 386.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2174
Maximum index for augmentation-charges 1496 (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 : 3963
total energy-change (2. order) : 0.1956741E+04 (-0.1672949E+05)
number of electron 386.0000000 magnetization
augmentation part 386.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 498.71028370
Ewald energy TEWEN = -12172.65357681
-Hartree energ DENC = -6972.56239363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 995.85102080
PAW double counting = 15408.14170601 -15053.73113987
entropy T*S EENTRO = 0.01993038
eigenvalues EBANDS = -283.15775571
atomic energy EATOM = 19536.12315066
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1956.74122551 eV
energy without entropy = 1956.72129514 energy(sigma->0) = 1956.73458206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4800
total energy-change (2. order) :-0.2477946E+04 (-0.2403191E+04)
number of electron 386.0000000 magnetization
augmentation part 386.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 498.71028370
Ewald energy TEWEN = -12172.65357681
-Hartree energ DENC = -6972.56239363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 995.85102080
PAW double counting = 15408.14170601 -15053.73113987
entropy T*S EENTRO = 0.01910095
eigenvalues EBANDS = -2761.10324416
atomic energy EATOM = 19536.12315066
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -521.20509236 eV
energy without entropy = -521.22419331 energy(sigma->0) = -521.21145934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4668
total energy-change (2. order) :-0.1971801E+03 (-0.1956726E+03)
number of electron 386.0000000 magnetization
augmentation part 386.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 498.71028370
Ewald energy TEWEN = -12172.65357681
-Hartree energ DENC = -6972.56239363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 995.85102080
PAW double counting = 15408.14170601 -15053.73113987
entropy T*S EENTRO = 0.01341222
eigenvalues EBANDS = -2958.27770036
atomic energy EATOM = 19536.12315066
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -718.38523729 eV
energy without entropy = -718.39864951 energy(sigma->0) = -718.38970803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4758
total energy-change (2. order) :-0.4198970E+01 (-0.4181252E+01)
number of electron 386.0000000 magnetization
augmentation part 386.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 498.71028370
Ewald energy TEWEN = -12172.65357681
-Hartree energ DENC = -6972.56239363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 995.85102080
PAW double counting = 15408.14170601 -15053.73113987
entropy T*S EENTRO = 0.01256357
eigenvalues EBANDS = -2962.47582219
atomic energy EATOM = 19536.12315066
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -722.58420777 eV
energy without entropy = -722.59677134 energy(sigma->0) = -722.58839563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4695
total energy-change (2. order) :-0.1146445E+00 (-0.1144659E+00)
number of electron 386.0000169 magnetization
augmentation part 24.6453957 magnetization
Broyden mixing:
rms(total) = 0.64532E+01 rms(broyden)= 0.64498E+01
rms(prec ) = 0.79475E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 498.71028370
Ewald energy TEWEN = -12172.65357681
-Hartree energ DENC = -6972.56239363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 995.85102080
PAW double counting = 15408.14170601 -15053.73113987
entropy T*S EENTRO = 0.01255921
eigenvalues EBANDS = -2962.59046232
atomic energy EATOM = 19536.12315066
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -722.69885226 eV
energy without entropy = -722.71141147 energy(sigma->0) = -722.70303867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.7720006E+02 (-0.3377800E+02)
number of electron 386.0000143 magnetization
augmentation part 19.0583475 magnetization
Broyden mixing:
rms(total) = 0.32204E+01 rms(broyden)= 0.32187E+01
rms(prec ) = 0.36217E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0747
1.0747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 498.71028370
Ewald energy TEWEN = -12172.65357681
-Hartree energ DENC = -7725.06212830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1046.65048737
PAW double counting = 27243.02566582 -26900.93338357
entropy T*S EENTRO = 0.01168205
eigenvalues EBANDS = -2171.37097212
atomic energy EATOM = 19536.12315066
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -645.49879121 eV
energy without entropy = -645.51047326 energy(sigma->0) = -645.50268522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 5676
total energy-change (2. order) : 0.1973008E+01 (-0.5380825E+01)
number of electron 386.0000139 magnetization
augmentation part 19.0613706 magnetization
Broyden mixing:
rms(total) = 0.17534E+01 rms(broyden)= 0.17525E+01
rms(prec ) = 0.22611E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0629
1.3269 0.7988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 498.71028370
Ewald energy TEWEN = -12172.65357681
-Hartree energ DENC = -7792.44879750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1053.34383980
PAW double counting = 38542.68499239 -38200.90539094
entropy T*S EENTRO = 0.02007770
eigenvalues EBANDS = -2108.40036269
atomic energy EATOM = 19536.12315066
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -643.52578370 eV
energy without entropy = -643.54586139 energy(sigma->0) = -643.53247626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 6099
total energy-change (2. order) : 0.1810845E+01 (-0.3521137E+01)
number of electron 386.0000142 magnetization
augmentation part 18.8238985 magnetization
Broyden mixing:
rms(total) = 0.10818E+01 rms(broyden)= 0.10807E+01
rms(prec ) = 0.14088E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0968
1.6564 1.1336 0.5005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 498.71028370
Ewald energy TEWEN = -12172.65357681
-Hartree energ DENC = -7857.98194632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1057.78021299
PAW double counting = 43907.40274368 -43566.29440251
entropy T*S EENTRO = 0.02128562
eigenvalues EBANDS = -2044.82268971
atomic energy EATOM = 19536.12315066
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -641.71493870 eV
energy without entropy = -641.73622432 energy(sigma->0) = -641.72203390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4569
total energy-change (2. order) : 0.1240838E+01 (-0.4618821E+00)
number of electron 386.0000142 magnetization
augmentation part 18.9300508 magnetization
Broyden mixing:
rms(total) = 0.38449E+00 rms(broyden)= 0.38414E+00
rms(prec ) = 0.46304E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1827
2.1493 1.0462 1.0462 0.4891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 498.71028370
Ewald energy TEWEN = -12172.65357681
-Hartree energ DENC = -7888.19768930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1060.87244084
PAW double counting = 48660.69307560 -48320.00928711
entropy T*S EENTRO = 0.03005511
eigenvalues EBANDS = -2016.04255306
atomic energy EATOM = 19536.12315066
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -640.47410038 eV
energy without entropy = -640.50415549 energy(sigma->0) = -640.48411875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4605
total energy-change (2. order) : 0.1918034E-01 (-0.1117206E+00)
number of electron 386.0000141 magnetization
augmentation part 18.9334521 magnetization
Broyden mixing:
rms(total) = 0.15502E+00 rms(broyden)= 0.15478E+00
rms(prec ) = 0.20426E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1639
2.2752 1.1994 0.9229 0.9229 0.4991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 498.71028370
Ewald energy TEWEN = -12172.65357681
-Hartree energ DENC = -7915.20190447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1062.97181106
PAW double counting = 50811.74119591 -50471.33695251
entropy T*S EENTRO = 0.02158713
eigenvalues EBANDS = -1990.83051470
atomic energy EATOM = 19536.12315066
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -640.45492004 eV
energy without entropy = -640.47650717 energy(sigma->0) = -640.46211575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 4614
total energy-change (2. order) :-0.5222496E-02 (-0.2485028E-01)
number of electron 386.0000141 magnetization
augmentation part 18.9064581 magnetization
Broyden mixing:
rms(total) = 0.98021E-01 rms(broyden)= 0.97875E-01
rms(prec ) = 0.15099E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1727
2.3206 1.4993 0.5045 1.0053 0.8533 0.8533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 498.71028370
Ewald energy TEWEN = -12172.65357681
-Hartree energ DENC = -7924.36748863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1063.63030004
PAW double counting = 51208.17353310 -50867.81409791
entropy T*S EENTRO = 0.02366670
eigenvalues EBANDS = -1982.28591338
atomic energy EATOM = 19536.12315066
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -640.46014254 eV
energy without entropy = -640.48380923 energy(sigma->0) = -640.46803143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4677
total energy-change (2. order) :-0.3974319E-01 (-0.6331288E-01)
number of electron 386.0000141 magnetization
augmentation part 18.9221662 magnetization
Broyden mixing:
rms(total) = 0.23029E+00 rms(broyden)= 0.22989E+00
rms(prec ) = 0.38850E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0892
2.3204 1.6500 0.9830 0.9830 0.6695 0.5092 0.5092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 498.71028370
Ewald energy TEWEN = -12172.65357681
-Hartree energ DENC = -7926.76751653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1063.84550000
PAW double counting = 51182.58554919 -50842.21692332
entropy T*S EENTRO = 0.02721159
eigenvalues EBANDS = -1980.15356419
atomic energy EATOM = 19536.12315066
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -640.49988572 eV
energy without entropy = -640.52709731 energy(sigma->0) = -640.50895625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4569
total energy-change (2. order) : 0.3662002E-01 (-0.5587899E-01)
number of electron 386.0000141 magnetization
augmentation part 18.9078341 magnetization
Broyden mixing:
rms(total) = 0.56892E-01 rms(broyden)= 0.55889E-01
rms(prec ) = 0.95235E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1184
2.3512 2.1366 0.9785 0.9785 0.8530 0.8530 0.4923 0.3042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 498.71028370
Ewald energy TEWEN = -12172.65357681
-Hartree energ DENC = -7928.24267608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1063.88538577
PAW double counting = 51162.10961010 -50821.73745146
entropy T*S EENTRO = 0.02453309
eigenvalues EBANDS = -1978.68252467
atomic energy EATOM = 19536.12315066
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -640.46326570 eV
energy without entropy = -640.48779879 energy(sigma->0) = -640.47144340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4380
total energy-change (2. order) :-0.2827147E-02 (-0.1052783E-02)
number of electron 386.0000141 magnetization
augmentation part 18.9078015 magnetization
Broyden mixing:
rms(total) = 0.32157E-01 rms(broyden)= 0.32131E-01
rms(prec ) = 0.55845E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1475
2.4017 2.4017 1.0652 1.0652 0.9387 0.9387 0.7156 0.4922 0.3081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 498.71028370
Ewald energy TEWEN = -12172.65357681
-Hartree energ DENC = -7930.06091756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1063.99476017
PAW double counting = 51088.95742062 -50748.57275791
entropy T*S EENTRO = 0.02225197
eigenvalues EBANDS = -1976.98670767
atomic energy EATOM = 19536.12315066
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -640.46609285 eV
energy without entropy = -640.48834481 energy(sigma->0) = -640.47351017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 5064
total energy-change (2. order) : 0.1148374E-03 (-0.1864424E-02)
number of electron 386.0000141 magnetization
augmentation part 18.9126081 magnetization
Broyden mixing:
rms(total) = 0.20212E-01 rms(broyden)= 0.20088E-01
rms(prec ) = 0.33462E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1443
2.4841 2.4841 1.1450 1.1450 0.9705 0.9705 0.7205 0.7205 0.4930 0.3091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 498.71028370
Ewald energy TEWEN = -12172.65357681
-Hartree energ DENC = -7930.58528017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1064.02502492
PAW double counting = 51032.39993168 -50692.00614205
entropy T*S EENTRO = 0.02145429
eigenvalues EBANDS = -1976.50082423
atomic energy EATOM = 19536.12315066
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -640.46597801 eV
energy without entropy = -640.48743230 energy(sigma->0) = -640.47312944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 4677
total energy-change (2. order) :-0.2238497E-03 (-0.1224550E-02)
number of electron 386.0000141 magnetization
augmentation part 18.9089519 magnetization
Broyden mixing:
rms(total) = 0.21882E-01 rms(broyden)= 0.21826E-01
rms(prec ) = 0.38141E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1550
2.6099 2.5033 1.4120 1.0017 1.0017 1.0975 0.8805 0.4924 0.6982 0.6982
0.3101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 498.71028370
Ewald energy TEWEN = -12172.65357681
-Hartree energ DENC = -7931.18393689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1064.05272037
PAW double counting = 51025.53882883 -50685.14348151
entropy T*S EENTRO = 0.02189505
eigenvalues EBANDS = -1975.93208525
atomic energy EATOM = 19536.12315066
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -640.46620186 eV
energy without entropy = -640.48809691 energy(sigma->0) = -640.47350021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4659
total energy-change (2. order) : 0.3245290E-03 (-0.6945640E-03)
number of electron 386.0000141 magnetization
augmentation part 18.9113488 magnetization
Broyden mixing:
rms(total) = 0.92927E-02 rms(broyden)= 0.92110E-02
rms(prec ) = 0.15545E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2066
2.8795 2.4723 1.9378 0.9914 0.9914 1.0371 1.0371 1.0141 0.7313 0.4920
0.5852 0.3103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 498.71028370
Ewald energy TEWEN = -12172.65357681
-Hartree energ DENC = -7931.25162943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1064.05995122
PAW double counting = 51017.94220357 -50677.54508436
entropy T*S EENTRO = 0.02134655
eigenvalues EBANDS = -1975.87252242
atomic energy EATOM = 19536.12315066
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -640.46587733 eV
energy without entropy = -640.48722388 energy(sigma->0) = -640.47299285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 4542
total energy-change (2. order) : 0.3993624E-04 (-0.9710889E-04)
number of electron 386.0000141 magnetization
augmentation part 18.9104323 magnetization
Broyden mixing:
rms(total) = 0.24626E-02 rms(broyden)= 0.24427E-02
rms(prec ) = 0.42569E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2348
3.0707 2.4573 2.2040 1.1252 1.1252 0.9779 0.9779 1.0054 1.0054 0.7207
0.4919 0.5809 0.3103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 498.71028370
Ewald energy TEWEN = -12172.65357681
-Hartree energ DENC = -7931.43868686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1064.06751947
PAW double counting = 51018.75402404 -50678.35642556
entropy T*S EENTRO = 0.02143621
eigenvalues EBANDS = -1975.69356224
atomic energy EATOM = 19536.12315066
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -640.46583739 eV
energy without entropy = -640.48727361 energy(sigma->0) = -640.47298280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3966
total energy-change (2. order) :-0.3738685E-05 (-0.2262713E-04)
number of electron 386.0000141 magnetization
augmentation part 18.9107550 magnetization
Broyden mixing:
rms(total) = 0.29396E-02 rms(broyden)= 0.29331E-02
rms(prec ) = 0.50181E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2554
3.3852 2.3823 2.3823 1.2754 1.2754 0.9746 0.9746 0.9997 0.9096 0.9096
0.7313 0.4918 0.5732 0.3103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 498.71028370
Ewald energy TEWEN = -12172.65357681
-Hartree energ DENC = -7931.45050726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1064.06821388
PAW double counting = 51020.86498828 -50680.46750229
entropy T*S EENTRO = 0.02134449
eigenvalues EBANDS = -1975.68223577
atomic energy EATOM = 19536.12315066
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -640.46584113 eV
energy without entropy = -640.48718562 energy(sigma->0) = -640.47295596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2760
total energy-change (2. order) : 0.5979342E-05 (-0.5441674E-05)
number of electron 386.0000141 magnetization
augmentation part 18.9107550 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 498.71028370
Ewald energy TEWEN = -12172.65357681
-Hartree energ DENC = -7931.46352035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1064.06802103
PAW double counting = 51022.42742624 -50682.02991852
entropy T*S EENTRO = 0.02140793
eigenvalues EBANDS = -1975.66910903
atomic energy EATOM = 19536.12315066
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -640.46583515 eV
energy without entropy = -640.48724308 energy(sigma->0) = -640.47297113
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.7089 0.6991 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -73.5215 2 -72.2495 3 -72.2698 4 -72.5232 5 -73.9906
6 -72.7372 7 -73.6730 8 -72.7132 9 -72.3807 10 -72.4110
11 -72.8926 12 -73.1060 13 -72.8144 14 -72.6602 15 -72.9847
16 -72.7741 17 -72.9643 18 -72.2573 19 -73.2445 20 -73.0730
21 -72.8073 22 -72.5156 23 -72.5327 24 -72.1066 25 -72.2575
26 -72.5414 27 -72.9940 28 -73.2590 29 -72.8116 30 -72.9293
31 -72.8329 32 -86.3252 33 -85.6285 34 -86.2305 35 -86.6229
36 -86.0163 37 -86.1802 38 -86.6100 39 -86.4788 40 -87.3070
41 -86.5978 42 -86.2245 43 -86.7476 44 -85.9036 45 -86.1684
46 -86.2188 47 -86.9865 48 -87.5737 49 -85.4513 50 -86.6854
51 -86.0800 52 -86.6068 53 -86.9595 54 -86.7654 55 -85.8651
56 -66.0311 57 -64.4212 58 -64.5745 59 -64.9973 60 -64.7605
61 -64.4873 62 -64.6050 63 -65.0003 64 -50.5718 65 -49.6122
66 -49.9943 67 -50.7147 68 -50.1727 69 -49.9227 70 -50.2363
71 -32.2036 72 -30.8826 73 -36.4972 74 -35.3703 75 -35.6196
76 -35.7889 77 -35.5515 78 -35.8163 79 -35.4114 80 -35.4714
81 -33.9313 82 -34.2102 83 -33.8442 84 -34.3299 85 -34.1411
86 -34.2586 87 -33.9576 88 -33.9087 89 -34.0838 90 -34.3299
91 -34.2632 92 -34.4970 93 -33.4342 94 -32.0026 95 -32.4419
96 -30.9298 97 -32.8037 98 -34.7896 99 -34.9878 100 -34.7968
101 -34.0118 102 -37.2028
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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 498.71028 498.71028 498.71028
Ewald -4171.50838 -4229.07831 -3772.17464 382.10544 -216.15684 -2.00360
Hartree 2545.51722 2492.67428 2893.30003 -14.55424 -181.76230 -30.91872
E(xc) -1662.94077 -1663.45191 -1664.01363 0.01274 -0.28796 -0.49763
Local -3649.15782 -3515.03028 -4391.47175 -316.27243 403.58379 41.89018
n-local -154.86184 -143.15468 -143.59256 26.13567 2.91891 5.40247
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Kinetic 6522.18363 6488.76584 6497.67859 -69.58011 2.51034 2.00413
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 23.8249302 24.4273444 12.0931727 4.0426480 10.4532501 16.8213825
in kB 36.3966234 37.3169134 18.4743732 6.1758307 15.9691132 25.6975159
external PRESSURE = 30.7293033 kB Pullay stress = 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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-----------------------------------------------------------------------------------------------
0.295E+02 -.525E+02 -.130E+02 0.155E-12 0.711E-13 0.274E-12 -.295E+02 0.525E+02 0.130E+02 0.126E-02 0.433E-02 0.593E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69097 6.71444 8.80496 1.984017 -2.833404 -5.261746
2.76514 0.87350 3.24849 0.127945 0.271018 0.122708
2.40312 0.91784 0.53181 0.156605 0.311605 -0.311906
3.59169 3.15174 9.49101 0.263128 0.555165 -0.018043
5.27765 4.26309 7.02151 -0.690779 1.960404 0.756724
6.22003 8.02931 1.71994 0.172923 2.726681 5.209279
5.45141 6.40455 5.96675 -0.650706 -0.833391 2.051844
4.21324 0.56880 8.42329 -0.041164 0.057241 0.001640
4.87917 1.42033 0.80121 -0.050347 0.197272 0.030966
8.65366 7.43940 3.28860 -0.153055 -0.176982 0.016744
6.18045 2.35401 8.78815 -0.038130 0.471433 -0.256828
5.54092 1.55924 6.39580 0.132208 0.374809 0.012024
0.59543 6.70947 9.17321 0.171988 -0.162715 -0.403141
1.36120 1.76352 8.51494 0.050768 0.114287 -0.008590
2.14915 4.83334 4.70036 0.138803 -0.130850 -0.005474
4.40610 4.70078 3.99825 0.220472 0.100964 -0.113459
8.94810 7.41133 7.49005 -0.373930 -0.279471 -0.059741
1.07718 7.36257 1.40613 1.562138 -0.340625 -0.773809
7.61354 3.13768 6.62785 -0.249285 0.123227 -0.031158
9.28342 3.10327 8.65374 -0.081735 0.232997 -0.108380
7.13803 5.12837 3.50340 -0.257196 -0.056151 -0.015718
4.83794 7.99275 4.07373 0.365324 -0.148938 0.336884
5.17030 8.88850 6.76744 -0.121542 -0.225862 0.160194
9.99241 8.85166 5.15847 -0.180511 0.044934 0.157981
3.56141 8.56468 1.88389 0.034436 -1.464391 -1.439309
5.58245 0.04598 2.90252 0.069696 0.172607 0.037119
0.86667 6.20464 6.47602 -0.096004 -0.074752 0.128993
0.06187 3.73160 6.16686 -0.197358 0.047171 0.173584
9.81621 5.28040 4.08890 -0.211013 -0.115860 0.060307
3.26961 2.77761 4.96632 0.129575 0.163515 0.050660
9.64959 1.03849 0.19080 0.002075 0.147954 -0.103639
8.15020 6.01690 7.11785 1.034244 0.270757 -0.446014
6.16904 7.03125 9.54125 -10.828053 -16.473706 -15.546298
3.82473 4.39161 0.47483 -0.060756 -1.293141 0.469002
2.79319 6.96018 1.44949 -0.968689 2.191066 3.040224
6.92259 8.22377 0.22992 11.745001 19.891385 7.725769
2.56015 1.31421 4.81121 -0.044565 -0.373492 -0.248394
5.74747 4.27584 3.10092 0.005442 -0.103016 0.403278
5.42011 1.01165 9.47233 0.249956 -0.482518 0.142358
0.67631 5.04142 5.33884 0.210329 0.335852 -0.364363
4.59359 0.26464 6.84723 -0.235838 -0.275431 -0.064278
2.22427 2.29437 9.81177 -0.263471 -0.417212 0.178816
9.90462 1.56904 8.79479 -0.060224 -0.264099 0.146882
8.69541 8.84338 4.11252 0.301048 0.007162 -0.135721
5.88676 1.43818 2.10906 0.024922 -0.295344 -0.084264
9.93379 6.94617 0.49102 -0.495340 0.478114 0.013712
8.96019 3.87924 7.24411 0.183624 -0.226926 0.070358
6.10730 2.86593 7.22595 0.458241 -1.079555 0.258621
1.75510 0.65865 1.99394 -0.349713 -0.800098 0.303468
5.67909 7.96357 5.48267 -0.241268 1.158691 -0.419875
0.33347 9.93470 6.30846 0.075480 -0.062296 -0.225404
5.03276 8.70466 2.61395 -0.778367 0.125644 0.523551
0.43279 7.29758 7.63245 0.234893 0.080366 -0.126341
8.59872 5.81865 3.09508 0.448043 0.259668 0.017356
8.94882 1.41590 1.70345 0.207599 -0.123827 0.051297
3.59824 5.89968 9.85865 -2.413692 1.914435 3.256259
8.67648 8.12587 0.29690 1.142337 0.339721 0.478849
3.40785 0.15243 5.68999 0.128480 0.166713 0.168305
1.21370 8.80234 7.34144 -0.020342 -0.071255 0.112740
5.84663 2.58184 3.36562 0.006315 0.182384 -0.049052
7.33562 1.65392 1.24303 -0.095938 0.141290 0.025957
0.97656 1.14422 5.44252 -0.042617 0.098093 0.071855
2.48629 4.02179 1.51533 -0.117183 -0.563038 0.018708
5.48879 4.56249 1.28608 -0.310325 -0.410138 -0.225072
6.65557 9.79401 9.43407 0.377194 1.474814 0.067027
8.86411 0.34344 3.23257 -0.081103 0.046352 0.019024
1.37128 3.62221 0.63334 0.023403 -0.062760 0.022694
9.20490 0.46951 7.47010 0.024345 0.032224 -0.008870
7.25954 8.88285 5.26746 0.039556 -0.113162 0.105273
8.97431 5.54075 1.27556 -0.013421 -0.142592 -0.021017
5.24837 5.66558 7.11952 0.710216 -0.109214 -1.052143
3.30029 4.08795 4.53828 -0.363210 -0.006886 0.016572
2.62933 6.19784 9.70182 -0.512088 -0.374409 -1.689657
9.04535 9.05346 0.06034 0.135370 -0.016925 0.061540
3.02694 9.36948 5.59919 -0.068951 -0.119851 -0.164453
1.78901 9.18776 8.09342 -0.018227 0.029992 -0.003531
5.40808 2.25284 4.22943 -0.038465 0.008492 -0.016482
7.24473 2.19025 0.37706 0.015480 -0.068541 0.009861
0.49980 2.02460 5.67416 0.021271 -0.057512 -0.007503
2.22156 4.71509 2.21507 0.008641 0.060772 0.136135
6.61542 9.38920 8.40823 -0.016365 0.082688 0.114004
8.00531 0.89352 3.67831 -0.008826 0.010502 0.014239
1.02229 4.42162 10.11441 0.019209 0.054328 -0.009256
8.40976 1.01676 6.94658 -0.002427 -0.021685 0.001595
7.70992 8.86948 6.26845 0.011714 0.027383 0.000266
9.38999 4.54430 1.12411 0.002938 -0.018402 0.020683
7.60681 0.16337 9.51432 0.037174 0.184742 -0.116304
9.71616 0.74492 3.81263 0.013162 -0.021844 -0.019889
0.51989 3.28990 1.22556 0.011399 -0.025024 0.006736
8.74183 9.74732 7.92640 -0.019494 0.031189 0.038080
6.82324 9.89413 5.17948 -0.035998 -0.037934 -0.009976
8.00042 5.53340 0.75609 0.022313 -0.044217 0.043618
7.82981 6.04993 5.67756 -0.102668 0.011260 0.038804
1.08522 9.51412 2.02364 0.034025 0.049379 0.011927
9.37345 2.75451 2.19138 -0.040575 0.040107 -0.014390
1.81369 8.11239 3.71775 0.407966 -0.523653 -0.130246
0.73500 1.69196 2.25267 0.012078 0.144318 -0.009058
6.24560 3.96000 0.76295 0.035306 0.010394 -0.008248
5.76211 5.60846 1.09164 0.093394 0.222616 0.062815
6.91852 5.92411 7.92992 -0.638450 -0.085791 0.411249
5.26490 7.90365 0.06416 -0.814806 1.469271 0.014439
6.49108 7.08111 0.77362 -0.600000 -7.696566 2.125443
-----------------------------------------------------------------------------------
total drift: -0.021223 -0.011735 -0.012249
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.4658351524 eV
energy without entropy= -640.4872430796 energy(sigma->0) = -640.47297113
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 4188
total energy-change (2. order) : 0.3632611E+02 (-0.2194287E+03)
number of electron 385.9999968 magnetization
augmentation part 19.2648933 magnetization
free energy = -0.604139733107E+03 energy without entropy= -0.604127163327E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 4671
total energy-change (2. order) :-0.1261045E+02 (-0.2838602E+02)
number of electron 385.9999963 magnetization
augmentation part 19.3693130 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3733
1.3733
free energy = -0.616750185696E+03 energy without entropy= -0.616767295787E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 4704
total energy-change (2. order) : 0.3397591E+01 (-0.9686777E+01)
number of electron 385.9999959 magnetization
augmentation part 19.1543815 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2490
1.8481 0.6498
free energy = -0.613352594811E+03 energy without entropy= -0.613352829572E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 4641
total energy-change (2. order) : 0.1036618E+01 (-0.2240826E+01)
number of electron 385.9999958 magnetization
augmentation part 18.8816034 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9929
1.3773 0.9916 0.6099
free energy = -0.612315976816E+03 energy without entropy= -0.612311888497E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 5055
total energy-change (2. order) : 0.8031517E+00 (-0.1221987E+01)
number of electron 385.9999959 magnetization
augmentation part 19.0984351 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9183
1.3237 1.3237 0.5966 0.4292
free energy = -0.611512825155E+03 energy without entropy= -0.611508447990E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 4425
total energy-change (2. order) : 0.6255602E-01 (-0.7146250E+00)
number of electron 385.9999963 magnetization
augmentation part 19.0647116 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8621
1.4386 1.4386 0.5787 0.5787 0.2760
free energy = -0.611450269136E+03 energy without entropy= -0.611507991669E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 4425
total energy-change (2. order) : 0.1642007E+00 (-0.1332513E+00)
number of electron 385.9999960 magnetization
augmentation part 19.0488248 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9286
2.0023 1.3592 0.6701 0.6378 0.6378 0.2646
free energy = -0.611286068459E+03 energy without entropy= -0.611247966532E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 4605
total energy-change (2. order) :-0.1420382E-01 (-0.3895988E-01)
number of electron 385.9999961 magnetization
augmentation part 19.0526388 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9729
2.5255 1.0218 1.0218 0.9728 0.5048 0.5048 0.2589
free energy = -0.611300272279E+03 energy without entropy= -0.611301625643E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 4803
total energy-change (2. order) : 0.1239760E-01 (-0.2926805E-01)
number of electron 385.9999960 magnetization
augmentation part 19.0387203 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9723
2.6009 1.1799 1.1799 0.8011 0.8011 0.4775 0.4775 0.2605
free energy = -0.611287874678E+03 energy without entropy= -0.611267001570E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 4614
total energy-change (2. order) : 0.2180793E-02 (-0.7219949E-02)
number of electron 385.9999960 magnetization
augmentation part 19.0420169 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9743
2.6478 1.5359 1.1536 0.7628 0.7628 0.7300 0.4577 0.4577 0.2601
free energy = -0.611285693886E+03 energy without entropy= -0.611275962991E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
eigenvalue-minimisations : 4596
total energy-change (2. order) : 0.5531680E-03 (-0.1625469E-02)
number of electron 385.9999960 magnetization
augmentation part 19.0416202 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9751
2.5422 1.8857 0.8647 0.8647 0.9074 0.9074 0.2601 0.5889 0.4651 0.4651
free energy = -0.611285140718E+03 energy without entropy= -0.611267765237E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
eigenvalue-minimisations : 4668
total energy-change (2. order) : 0.3862228E-03 (-0.2067692E-03)
number of electron 385.9999960 magnetization
augmentation part 19.0429560 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0143
2.6897 1.7754 1.2790 0.9857 0.9857 0.7784 0.7784 0.7058 0.2601 0.4596
0.4596
free energy = -0.611284754495E+03 energy without entropy= -0.611268734134E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
eigenvalue-minimisations : 4587
total energy-change (2. order) :-0.5794561E-04 (-0.5474276E-04)
number of electron 385.9999960 magnetization
augmentation part 19.0419197 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0315
2.6632 2.0719 1.4726 1.0275 0.9050 0.9050 0.7586 0.7586 0.2601 0.6352
0.4601 0.4601
free energy = -0.611284812441E+03 energy without entropy= -0.611268816180E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
eigenvalue-minimisations : 4659
total energy-change (2. order) :-0.5490292E-06 (-0.2061350E-04)
number of electron 385.9999960 magnetization
augmentation part 19.0422502 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0531
2.8533 1.9842 1.7651 0.9929 0.9929 0.9197 0.8511 0.8511 0.6503 0.6503
0.2601 0.4598 0.4598
free energy = -0.611284812990E+03 energy without entropy= -0.611269663288E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
eigenvalue-minimisations : 3831
total energy-change (2. order) :-0.3051522E-05 (-0.1365243E-04)
number of electron 385.9999960 magnetization
augmentation part 19.0422236 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0766
2.8431 2.1119 2.1119 1.0039 1.0039 1.0132 1.0132 0.8157 0.8157 0.2601
0.4605 0.4605 0.5791 0.5791
free energy = -0.611284816041E+03 energy without entropy= -0.611268911292E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) : 0.4041452E-05 (-0.8192785E-05)
number of electron 385.9999960 magnetization
augmentation part 19.0422236 magnetization
free energy = -0.611284812000E+03 energy without entropy= -0.611269492032E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.7089 0.6991 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -75.4544 2 -72.6686 3 -72.5200 4 -72.4398 5 -73.4375
6 -71.3910 7 -73.5160 8 -73.1209 9 -72.6743 10 -72.5614
11 -73.1375 12 -73.3897 13 -72.6821 14 -72.8110 15 -73.1332
16 -72.5164 17 -72.8462 18 -72.4344 19 -73.1965 20 -73.0811
21 -72.4326 22 -72.7233 23 -72.9896 24 -72.3815 25 -72.6083
26 -72.4415 27 -72.9946 28 -73.0363 29 -72.8839 30 -72.8700
31 -73.4065 32 -85.4406 33 -87.1855 34 -85.7066 35 -86.3665
36 -86.2318 37 -86.4360 38 -86.1721 39 -87.0975 40 -87.3679
41 -87.0006 42 -86.2901 43 -87.0296 44 -86.1390 45 -86.2715
46 -86.7657 47 -86.7330 48 -87.6225 49 -85.9848 50 -86.9418
51 -86.3188 52 -86.1654 53 -86.9175 54 -86.7091 55 -86.2249
56 -64.3972 57 -65.7295 58 -64.9733 59 -65.1387 60 -64.6107
61 -65.0061 62 -64.8362 63 -64.7623 64 -49.9777 65 -50.9460
66 -50.2820 67 -50.6462 68 -50.5109 69 -50.1005 70 -50.2068
71 -31.2492 72 -30.8125 73 -35.6061 74 -37.9661 75 -35.8222
76 -35.9539 77 -35.3978 78 -36.2643 79 -35.6501 80 -35.1128
81 -34.7204 82 -34.4995 83 -33.6578 84 -34.6410 85 -34.3406
86 -34.3161 87 -36.7091 88 -34.1599 89 -34.0677 90 -34.7429
91 -34.4624 92 -34.2139 93 -32.9570 94 -32.8925 95 -32.6684
96 -30.5385 97 -33.0859 98 -34.3222 99 -33.9590 100 -34.9504
101 -31.3866 102 -32.6628
E-fermi : 4.6233 XC(G=0): -9.1751 alpha+bet :-10.0352
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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65 -5.2554 2.00000
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67 -5.1709 2.00000
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164 0.1775 2.00000
165 0.2069 2.00000
166 0.2365 2.00000
167 0.2904 2.00000
168 0.3431 2.00000
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170 0.3902 2.00000
171 0.4569 2.00000
172 0.4834 2.00000
173 0.5105 2.00000
174 0.5680 2.00000
175 0.6831 2.00000
176 0.7809 2.00000
177 0.8468 2.00000
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180 1.0579 2.00000
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182 1.1954 2.00000
183 1.3334 2.00000
184 1.4392 2.00000
185 1.4892 2.00000
186 1.6996 2.00000
187 1.8313 2.00000
188 1.8958 2.00000
189 2.6060 2.00000
190 3.2343 2.00000
191 3.6535 2.00000
192 4.3222 2.05480
193 4.5145 1.78683
194 4.7368 0.19052
195 4.7769 0.03721
196 5.6148 -0.00000
197 6.2619 -0.00000
198 6.7270 -0.00000
199 6.8646 -0.00000
200 7.2134 -0.00000
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208 8.1608 -0.00000
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214 8.5096 -0.00000
215 8.5742 -0.00000
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220 8.8694 -0.00000
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238 10.0143 0.00000
239 10.0382 0.00000
240 10.0565 0.00000
241 10.1874 0.00000
242 10.1946 0.00000
243 10.2049 0.00000
244 10.3792 0.00000
245 10.4188 0.00000
246 10.4555 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.7316 2.00000
2 -18.3840 2.00000
3 -18.2631 2.00000
4 -18.0433 2.00000
5 -17.8450 2.00000
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19 -16.8222 2.00000
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192 4.3243 2.05575
193 4.5452 1.60887
194 4.7267 0.24137
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202 7.4534 -0.00000
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206 7.8979 -0.00000
207 7.9472 -0.00000
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213 8.4588 -0.00000
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228 9.3894 -0.00000
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232 9.6830 -0.00000
233 9.6930 -0.00000
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237 9.9376 -0.00000
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240 10.1134 0.00000
241 10.1534 0.00000
242 10.1828 0.00000
243 10.2763 0.00000
244 10.3042 0.00000
245 10.3619 0.00000
246 10.5264 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
12.879 -15.710 0.192 -0.109 -0.478 -0.244 0.139 0.607
-15.710 19.186 -0.241 0.136 0.601 0.307 -0.174 -0.765
0.192 -0.241 -9.054 0.069 0.318 10.944 -0.091 -0.422
-0.109 0.136 0.069 -9.035 -0.219 -0.091 10.920 0.291
-0.478 0.601 0.318 -0.219 -9.751 -0.422 0.291 11.869
-0.244 0.307 10.944 -0.091 -0.422 -13.087 0.120 0.562
0.139 -0.174 -0.091 10.920 0.291 0.120 -13.057 -0.387
0.607 -0.765 -0.422 0.291 11.869 0.562 -0.387 -14.321
total augmentation occupancy for first ion, spin component: 1
3.840 0.928 -0.146 0.032 0.360 -0.045 -0.023 0.052
0.928 0.362 -0.044 -0.077 0.098 -0.056 -0.004 0.076
-0.146 -0.044 2.574 -0.006 0.066 0.343 0.046 0.109
0.032 -0.077 -0.006 2.505 -0.040 0.051 0.384 -0.096
0.360 0.098 0.066 -0.040 2.425 0.096 -0.073 0.133
-0.045 -0.056 0.343 0.051 0.096 0.073 0.011 -0.005
-0.023 -0.004 0.046 0.384 -0.073 0.011 0.075 -0.015
0.052 0.076 0.109 -0.096 0.133 -0.005 -0.015 0.060
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 498.71028 498.71028 498.71028
Ewald -4000.24544 -4202.81623 -3793.93929 97.90443 -308.42790 15.87835
Hartree 2577.79672 2565.91646 2913.68861 -81.28186 -220.01554 -86.20084
E(xc) -1669.57381 -1666.89371 -1667.76771 1.58230 0.00887 -1.09925
Local -3801.06765 -3619.55960 -4395.96964 -5.52585 513.42765 106.27022
n-local -106.96280 -147.71579 -143.61247 -9.89684 -3.42109 20.78388
augment 91.13296 91.70396 91.58878 -1.92230 -0.27075 -1.30316
Kinetic 6564.28511 6508.92937 6523.33526 -63.81487 1.73845 -15.18252
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 154.0753786 28.2747559 26.0338146 -62.9549794 -16.9602962 39.1466807
in kB 235.3762840 43.1944872 39.7710692 -96.1744131 -25.9097302 59.8031971
external PRESSURE = 106.1139468 kB Pullay stress = 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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0.332E+02 0.896E+01 0.289E+02 -.381E+02 -.894E+01 -.314E+02 0.473E+01 0.700E-01 0.255E+01 0.707E-03 -.552E-03 0.472E-03
0.178E+01 0.299E+01 0.136E+02 -.261E+01 -.304E+01 -.170E+02 0.917E+00 0.283E-01 0.304E+01 0.147E-03 0.133E-03 -.131E-03
0.157E+02 0.203E+02 -.492E+01 -.176E+02 -.245E+02 0.501E+01 0.163E+01 0.335E+01 -.918E-01 0.786E-03 -.214E-03 0.109E-02
-.311E+01 -.251E+02 -.203E+02 0.374E+01 0.278E+02 0.214E+02 -.738E+00 -.274E+01 -.114E+01 0.795E-03 -.577E-03 0.113E-03
0.246E+01 0.644E+01 -.866E+01 -.199E+01 -.714E+01 0.847E+01 0.169E+00 -.101E+00 -.167E+00 0.267E-03 0.590E-03 -.379E-03
0.172E+02 -.177E+02 -.192E+02 -.186E+02 0.199E+02 0.198E+02 0.154E+01 -.236E+01 -.706E+00 0.627E-03 -.415E-03 0.158E-03
-.438E+02 0.375E+01 0.218E+02 0.477E+02 -.655E+01 -.244E+02 -.379E+01 0.281E+01 0.259E+01 -.902E-03 -.712E-03 0.484E-03
-.159E+02 -.341E+02 0.786E+01 0.169E+02 0.383E+02 -.860E+01 -.103E+01 -.421E+01 0.705E+00 -.153E-02 -.120E-02 0.127E-02
-.207E+02 0.516E+00 -.202E+02 0.231E+02 -.139E+01 0.192E+02 0.286E+00 0.748E+00 -.475E+00 0.308E-03 -.330E-03 -.126E-02
0.630E+01 0.107E+00 0.105E+02 -.573E+01 -.502E+00 -.105E+02 0.320E+00 -.176E+00 -.184E+00 -.136E-02 0.107E-03 0.587E-03
-.892E+01 0.119E+02 0.131E+02 0.838E+01 -.107E+02 -.142E+02 -.335E+00 -.394E+00 -.383E+00 0.156E-03 -.112E-02 0.137E-02
-----------------------------------------------------------------------------------------------
-.128E+03 0.816E+01 -.110E+03 -.142E-12 0.728E-13 0.977E-13 0.128E+03 -.814E+01 0.110E+03 -.187E-01 -.844E-02 0.756E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.78669 6.57775 8.55112 -139.076803 55.925977 -44.248979
2.77132 0.88657 3.25441 -0.159940 -0.312302 -0.874807
2.41067 0.93287 0.51677 -0.246697 -1.090023 1.409540
3.60439 3.17852 9.49014 -0.750353 -0.838144 -0.464825
5.24433 4.35766 7.05802 0.316698 -5.115304 0.413030
6.22837 8.16085 1.97125 5.612508 -2.052001 -3.570942
5.42002 6.36435 6.06574 0.579092 5.796066 -4.997889
4.21126 0.57156 8.42336 0.511461 -0.144138 0.239990
4.87674 1.42985 0.80271 0.199504 -0.256176 -0.581413
8.64628 7.43086 3.28940 0.231800 0.699836 0.101135
6.17861 2.37676 8.77576 -0.239682 -0.760890 1.189380
5.54729 1.57732 6.39638 -0.676758 -1.137052 -0.310132
0.60373 6.70162 9.15376 -0.516595 0.189424 0.328832
1.36365 1.76903 8.51452 -0.347056 -0.149548 -0.170143
2.15585 4.82702 4.70010 -0.445823 0.302130 -0.004950
4.41674 4.70565 3.99278 -0.839772 -0.060895 0.524197
8.93006 7.39785 7.48716 1.548369 1.585460 0.402504
1.15254 7.34614 1.36880 -1.739743 -0.021578 -1.216163
7.60152 3.14362 6.62635 0.015444 0.022752 -0.054153
9.27947 3.11451 8.64851 0.213538 -0.852949 0.533755
7.12562 5.12566 3.50264 0.678156 0.323194 -0.060673
4.85557 7.98557 4.08999 -1.033379 -0.101805 0.528180
5.16444 8.87760 6.77516 -0.170310 0.166124 0.492385
9.98370 8.85383 5.16609 -0.073988 -0.042886 0.028521
3.56307 8.49403 1.81445 0.833420 0.564349 -0.152375
5.58582 0.05430 2.90431 -0.875663 0.879688 0.538012
0.86204 6.20103 6.48224 0.073594 -0.067727 -0.217688
0.05235 3.73388 6.17524 0.592522 0.090114 -0.564559
9.80603 5.27481 4.09181 0.213409 -0.141709 0.053340
3.27586 2.78550 4.96876 -0.233108 -0.802717 0.034851
9.64969 1.04563 0.18580 -0.043172 -0.092587 0.126621
8.20009 6.02996 7.09633 -0.369803 -1.313773 -0.467915
5.64666 6.23652 8.79125 137.821677 -53.418203 47.842847
3.82180 4.32923 0.49745 -0.239884 2.337306 -0.107342
2.74646 7.06588 1.59616 0.182386 -0.474117 0.536961
7.48920 9.18338 0.60263 -3.791732 -3.324456 7.211609
2.55800 1.29619 4.79923 0.100847 0.999656 0.546821
5.74773 4.27087 3.12038 0.054105 0.347496 -0.762205
5.43216 0.98837 9.47919 -1.100619 1.826968 -0.048045
0.68646 5.05762 5.32126 -0.408282 -0.222531 0.485104
4.58221 0.25135 6.84413 0.435688 0.446780 0.342357
2.21156 2.27424 9.82040 0.492835 1.355682 -0.371510
9.90172 1.55630 8.80187 0.258607 0.899841 -0.600241
8.70993 8.84372 4.10598 -0.425608 -0.324269 -0.034509
5.88797 1.42393 2.10499 -0.490455 0.594396 0.954520
9.90989 6.96924 0.49168 2.556571 -1.596603 -0.025574
8.96905 3.86830 7.24751 -0.342382 0.850213 -0.423235
6.12941 2.81385 7.23843 -0.465979 2.609507 -0.562656
1.73823 0.62005 2.00858 0.746223 0.996019 -0.505092
5.66745 8.01947 5.46241 0.174795 -1.664298 0.768871
0.33711 9.93170 6.29758 0.111757 -0.030883 0.230152
4.99521 8.71072 2.63921 -2.755195 1.253919 1.208154
0.44412 7.30146 7.62636 -0.447806 -0.247594 -0.004981
8.62033 5.83118 3.09592 -0.897929 -0.703101 -0.069373
8.95884 1.40993 1.70593 -0.153088 -0.206505 0.235407
3.48180 5.99204 10.01574 -0.004505 -0.116223 5.908135
8.73159 8.14226 0.32000 -0.047352 -1.176700 -0.618203
3.41404 0.16047 5.69811 -0.534352 -0.684044 -0.345844
1.21272 8.79891 7.34688 -0.020524 0.427575 -0.200752
5.84694 2.59064 3.36326 0.062257 -0.758248 -0.007311
7.33099 1.66074 1.24428 0.336419 0.363607 -0.220009
0.97450 1.14895 5.44599 0.278207 -0.435050 -0.131734
2.48064 3.99463 1.51623 -0.550622 -0.270296 1.255032
5.47382 4.54271 1.27522 -0.095180 -0.392876 0.836534
6.67377 9.86516 9.43730 -2.086216 -0.912136 -3.761249
8.86020 0.34567 3.23349 0.285075 0.042197 0.186190
1.37241 3.61919 0.63444 -0.165791 -0.054338 -0.086802
9.20607 0.47106 7.46967 -0.039310 -0.134880 0.073606
7.26144 8.87739 5.27254 0.261386 0.258070 -0.174529
8.97366 5.53387 1.27455 0.120353 0.492448 0.119034
5.28263 5.66031 7.06876 -0.883372 -2.769781 0.239276
3.28277 4.08761 4.53908 1.035885 0.098539 -0.355288
2.60462 6.17978 9.62030 -1.999575 -0.009133 -1.657980
9.05188 9.05265 0.06331 3.268382 1.385091 -1.291804
3.02362 9.36370 5.59126 0.175426 0.409129 -0.065944
1.78813 9.18921 8.09325 0.054586 0.008743 0.064815
5.40622 2.25324 4.22864 0.086436 0.046236 -0.208909
7.24548 2.18695 0.37754 -0.043405 0.285840 -0.149267
0.50083 2.02183 5.67380 -0.129199 0.361327 0.089749
2.22198 4.71802 2.22164 0.236725 -0.502995 -0.437212
6.61463 9.39319 8.41373 0.039539 -0.064409 0.940601
8.00489 0.89403 3.67899 -0.101941 0.030022 0.018046
1.02322 4.42424 10.11396 0.114521 -0.048379 0.068964
8.40964 1.01571 6.94666 -0.011526 0.026798 -0.005141
7.71049 8.87080 6.26847 0.045507 -0.014286 0.138500
9.39013 4.54341 1.12511 0.193903 -0.086054 -0.056811
7.60861 0.17229 9.50871 1.763137 2.480350 -1.637042
9.71679 0.74387 3.81167 -0.003996 0.028958 0.073838
0.52044 3.28869 1.22589 -0.050650 -0.009830 -0.036685
8.74089 9.74882 7.92824 0.047196 -0.019392 -0.119829
6.82151 9.89230 5.17900 0.076477 -0.053618 -0.025344
8.00149 5.53127 0.75820 -0.126608 0.088068 -0.003771
7.82485 6.05047 5.67944 0.084561 -0.014259 -0.362185
1.08687 9.51651 2.02422 -0.312314 -0.784823 0.001290
9.37149 2.75644 2.19069 -0.100843 -0.047312 -0.064098
1.83338 8.08713 3.71147 0.644143 -0.806204 -0.359302
0.73558 1.69893 2.25223 0.130336 -0.181905 -0.066418
6.24731 3.96051 0.76255 0.099601 0.017167 -0.091134
5.76662 5.61920 1.09467 -0.049849 -0.081067 -0.035733
6.88772 5.91997 7.94976 2.703341 -0.125595 -1.478331
5.22559 7.97453 0.06486 0.891637 -0.571135 -0.223299
6.46213 6.70981 0.87616 -0.875309 0.778669 -1.570358
-----------------------------------------------------------------------------------
total drift: -0.011854 0.019174 0.003641
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -611.2848119998 eV
energy without entropy= -611.2694920319 energy(sigma->0) = -611.27970534
d Force =-0.5644493E+01[-0.809E+02, 0.696E+02] d Energy =-0.2918102E+02 0.235E+02
d Force =-0.1136150E+03[-0.360E+03, 0.133E+03] d Ewald =-0.1757604E+03 0.621E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 29.181023 1 .order 5.644493 -69.572838 80.861824
(g-gl).g = 0.696E+02 g.g = 0.696E+02 gl.gl = 0.000E+00
g(Force) = 0.696E+02 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.27522 (harmonic = 0.46248) maximal distance =0.26410772
next E = -649.549183 (d E = -9.08335)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 4326
total energy-change (2. order) :-0.3623779E+02 (-0.1282590E+03)
number of electron 386.0000051 magnetization
augmentation part 18.7183751 magnetization
free energy = -0.647522609288E+03 energy without entropy= -0.647534362665E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 4905
total energy-change (2. order) :-0.2946000E+01 (-0.1710086E+02)
number of electron 386.0000053 magnetization
augmentation part 19.3874564 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8003
0.8003
free energy = -0.650468609787E+03 energy without entropy= -0.650434823741E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 5109
total energy-change (2. order) : 0.3673126E+01 (-0.3641609E+01)
number of electron 386.0000049 magnetization
augmentation part 19.1467381 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0198
1.0198 1.0198
free energy = -0.646795483418E+03 energy without entropy= -0.646842813519E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 4578
total energy-change (2. order) : 0.6215695E+00 (-0.1337670E+01)
number of electron 386.0000052 magnetization
augmentation part 19.0463432 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4166
2.8517 0.8765 0.5216
free energy = -0.646173913911E+03 energy without entropy= -0.646221737634E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 4524
total energy-change (2. order) :-0.1056983E+01 (-0.2217440E+01)
number of electron 386.0000052 magnetization
augmentation part 18.8768187 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1887
2.5149 0.8889 0.8889 0.4623
free energy = -0.647230896573E+03 energy without entropy= -0.647243036421E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 5712
total energy-change (2. order) : 0.1295280E+01 (-0.6296106E+00)
number of electron 386.0000051 magnetization
augmentation part 19.0065173 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0876
2.4254 0.9111 0.9111 0.7168 0.4738
free energy = -0.645935616082E+03 energy without entropy= -0.645967605920E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 4497
total energy-change (2. order) : 0.6015745E-01 (-0.1522533E+00)
number of electron 386.0000051 magnetization
augmentation part 19.0414843 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0376
2.4476 1.1160 0.7865 0.7865 0.4850 0.6043
free energy = -0.645875458632E+03 energy without entropy= -0.645908672732E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 4983
total energy-change (2. order) : 0.2177087E-01 (-0.1175039E-01)
number of electron 386.0000051 magnetization
augmentation part 19.0198027 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0760
2.4268 1.4331 1.0286 0.8135 0.8135 0.5082 0.5082
free energy = -0.645853687765E+03 energy without entropy= -0.645887365032E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
eigenvalue-minimisations : 4578
total energy-change (2. order) :-0.2652970E-02 (-0.8776371E-02)
number of electron 386.0000052 magnetization
augmentation part 19.0208609 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1108
2.3335 1.9634 0.9707 0.9707 0.8062 0.8062 0.5179 0.5179
free energy = -0.645856340735E+03 energy without entropy= -0.645888140434E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
eigenvalue-minimisations : 4542
total energy-change (2. order) :-0.2272508E-02 (-0.1211798E-01)
number of electron 386.0000051 magnetization
augmentation part 19.0144960 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1031
2.3951 2.3951 0.9626 0.9626 0.8127 0.8127 0.6028 0.4919 0.4919
free energy = -0.645858613243E+03 energy without entropy= -0.645893585204E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
eigenvalue-minimisations : 4650
total energy-change (2. order) : 0.4692672E-02 (-0.4547440E-02)
number of electron 386.0000051 magnetization
augmentation part 19.0189394 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1068
2.5621 2.1524 1.1071 1.1071 0.8352 0.8352 0.9247 0.5776 0.4833 0.4833
free energy = -0.645853920571E+03 energy without entropy= -0.645886997626E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
eigenvalue-minimisations : 4587
total energy-change (2. order) :-0.1803266E-03 (-0.2288566E-03)
number of electron 386.0000051 magnetization
augmentation part 19.0182324 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1360
2.6093 2.1506 1.6620 1.0491 0.9215 0.9215 0.8253 0.8253 0.5710 0.4803
0.4803
free energy = -0.645854100897E+03 energy without entropy= -0.645887335350E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
eigenvalue-minimisations : 4830
total energy-change (2. order) : 0.5918277E-04 (-0.1528239E-03)
number of electron 386.0000051 magnetization
augmentation part 19.0195258 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1925
2.5772 2.5100 1.9782 1.0581 1.0581 0.8328 0.8328 1.0380 0.8996 0.4791
0.4791 0.5674
free energy = -0.645854041714E+03 energy without entropy= -0.645887006664E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
eigenvalue-minimisations : 3885
total energy-change (2. order) : 0.9854801E-05 (-0.1536243E-04)
number of electron 386.0000051 magnetization
augmentation part 19.0193262 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2132
2.8939 2.5596 2.0095 1.1843 0.8271 0.8271 0.9789 0.9789 0.9925 0.9925
0.4791 0.4791 0.5686
free energy = -0.645854031860E+03 energy without entropy= -0.645887104258E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 15) ---------------------------------------
eigenvalue-minimisations : 2940
total energy-change (2. order) :-0.3985955E-05 (-0.4178847E-05)
number of electron 386.0000051 magnetization
augmentation part 19.0193262 magnetization
free energy = -0.645854035846E+03 energy without entropy= -0.645887079329E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.7089 0.6991 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -73.2406 2 -72.3167 3 -72.3020 4 -72.4099 5 -73.7551
6 -72.9493 7 -73.5327 8 -72.8978 9 -72.5376 10 -72.5187
11 -73.0416 12 -73.2064 13 -72.8428 14 -72.6922 15 -72.9301
16 -72.6142 17 -73.0010 18 -72.2288 19 -73.2120 20 -73.0777
21 -72.6831 22 -72.5889 23 -72.6560 24 -72.1491 25 -72.1723
26 -72.6442 27 -72.9433 28 -73.1677 29 -72.7921 30 -72.8580
31 -73.0756 32 -86.1532 33 -85.0418 34 -85.8807 35 -86.2400
36 -86.6939 37 -86.2151 38 -86.4305 39 -86.8336 40 -87.2697
41 -86.7187 42 -86.1841 43 -86.8603 44 -86.0187 45 -86.2664
46 -86.5682 47 -86.9008 48 -87.5983 49 -85.5574 50 -86.7519
51 -86.1509 52 -86.6239 53 -86.9739 54 -86.7494 55 -86.0507
56 -65.1141 57 -65.4532 58 -64.6526 59 -65.0452 60 -64.7100
61 -64.7315 62 -64.6594 63 -64.7331 64 -50.2180 65 -50.4159
66 -50.1707 67 -50.6008 68 -50.3238 69 -50.0038 70 -50.1816
71 -31.8465 72 -30.7837 73 -36.0011 74 -36.5280 75 -35.6111
76 -35.8426 77 -35.4985 78 -36.0367 79 -35.4651 80 -35.1626
81 -34.5543 82 -34.3723 83 -33.6938 84 -34.4690 85 -34.2344
86 -34.2513 87 -34.9396 88 -34.0724 89 -34.0082 90 -34.5400
91 -34.3519 92 -34.2837 93 -33.3011 94 -32.1865 95 -32.5338
96 -30.1939 97 -32.8659 98 -34.5611 99 -34.4455 100 -34.6750
101 -31.8977 102 -34.0048
E-fermi : 4.6902 XC(G=0): -9.1802 alpha+bet :-10.0352
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.5741 2.00000
2 -18.2006 2.00000
3 -18.1239 2.00000
4 -17.9336 2.00000
5 -17.8830 2.00000
6 -17.7947 2.00000
7 -17.6882 2.00000
8 -17.5753 2.00000
9 -17.4113 2.00000
10 -17.3710 2.00000
11 -17.2444 2.00000
12 -17.1490 2.00000
13 -17.0547 2.00000
14 -16.9825 2.00000
15 -16.9209 2.00000
16 -16.8822 2.00000
17 -16.8331 2.00000
18 -16.8093 2.00000
19 -16.7637 2.00000
20 -16.7406 2.00000
21 -16.6226 2.00000
22 -16.5902 2.00000
23 -16.5686 2.00000
24 -16.5459 2.00000
25 -16.5091 2.00000
26 -16.3894 2.00000
27 -16.3141 2.00000
28 -16.2144 2.00000
29 -16.1767 2.00000
30 -16.0764 2.00000
31 -15.7417 2.00000
32 -13.8937 2.00000
33 -13.7314 2.00000
34 -13.3515 2.00000
35 -13.2833 2.00000
36 -12.9295 2.00000
37 -12.6858 2.00000
38 -12.5077 2.00000
39 -12.4920 2.00000
40 -10.3187 2.00000
41 -9.8976 2.00000
42 -9.7102 2.00000
43 -9.6189 2.00000
44 -9.4888 2.00000
45 -9.2331 2.00000
46 -8.1960 2.00000
47 -8.0100 2.00000
48 -7.8063 2.00000
49 -7.5967 2.00000
50 -7.0971 2.00000
51 -6.9877 2.00000
52 -6.7812 2.00000
53 -6.7134 2.00000
54 -6.6552 2.00000
55 -6.5816 2.00000
56 -6.2854 2.00000
57 -6.1998 2.00000
58 -6.0563 2.00000
59 -5.9827 2.00000
60 -5.8211 2.00000
61 -5.7266 2.00000
62 -5.6037 2.00000
63 -5.5535 2.00000
64 -5.2180 2.00000
65 -5.1320 2.00000
66 -4.9823 2.00000
67 -4.9340 2.00000
68 -4.8618 2.00000
69 -4.8435 2.00000
70 -4.7480 2.00000
71 -4.6941 2.00000
72 -4.5992 2.00000
73 -4.5468 2.00000
74 -4.4675 2.00000
75 -4.4106 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 498.71028 498.71028 498.71028
Ewald -4121.48194 -4256.47500 -3799.44706 318.34750 -255.80921 1.53213
Hartree 2543.30414 2500.23783 2883.57153 -26.96164 -188.29077 -42.40454
E(xc) -1662.37174 -1661.96247 -1662.83770 0.33543 0.02295 -0.53778
Local -3683.63772 -3494.96603 -4351.03333 -250.98223 442.61917 51.91896
n-local -158.79565 -163.23186 -157.49078 18.06773 -3.26993 7.12406
augment 96.91502 96.34597 95.39096 -3.50755 -0.40324 0.35553
Kinetic 6519.26978 6484.27640 6492.65455 -64.06836 0.18710 -4.45344
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 31.9121639 2.9351245 -0.4815395 -8.7691272 -4.9439367 13.5349275
in kB 48.7512451 4.4839008 -0.7356332 -13.3963297 -7.5527023 20.6768984
external PRESSURE = 17.4998375 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
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0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
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length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.225E+02 -.791E+01 0.578E+01 -.239E+02 0.935E+01 -.567E+01 0.169E+01 -.101E+01 -.998E+00 -.452E-02 0.372E-02 0.378E-02
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-----------------------------------------------------------------------------------------------
0.192E+02 -.539E+02 -.443E+02 -.870E-13 0.398E-12 0.444E-12 -.191E+02 0.539E+02 0.442E+02 -.163E-02 0.389E-02 0.379E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71732 6.67682 8.73510 -6.479014 -3.622605 -10.181582
2.76684 0.87710 3.25012 0.041469 0.137573 -0.143609
2.40520 0.92197 0.52767 0.025637 -0.062506 0.161690
3.59519 3.15911 9.49077 -0.038628 0.050184 -0.160524
5.26848 4.28912 7.03156 -0.214760 0.116013 0.864235
6.22232 8.06551 1.78911 2.627601 1.203135 0.811311
5.44277 6.39349 5.99400 -0.373288 0.831989 0.535258
4.21270 0.56956 8.42331 0.278101 -0.024024 0.156532
4.87850 1.42295 0.80163 0.088037 -0.040531 -0.207103
8.65163 7.43705 3.28882 -0.097284 0.149697 -0.033151
6.17994 2.36027 8.78474 -0.075190 -0.076584 0.205824
5.54267 1.56421 6.39596 -0.064228 -0.056560 -0.018858
0.59772 6.70731 9.16785 -0.283307 0.066658 -0.090400
1.36187 1.76504 8.51482 -0.116428 -0.008791 -0.075449
2.15100 4.83160 4.70029 -0.035377 -0.050925 0.027094
4.40903 4.70212 3.99674 -0.033827 0.007541 0.079037
8.94314 7.40762 7.48925 -0.072334 0.144932 0.126188
1.09792 7.35805 1.39586 0.352761 -0.152951 -1.082396
7.61023 3.13931 6.62744 -0.153753 0.028785 -0.035136
9.28233 3.10637 8.65230 -0.003609 -0.126147 0.088418
7.13462 5.12762 3.50319 0.063914 0.085603 -0.013514
4.84279 7.99077 4.07821 0.139365 -0.083053 0.257843
5.16869 8.88550 6.76956 -0.109838 0.012694 0.279956
9.99001 8.85226 5.16057 -0.262223 0.072411 0.153769
3.56187 8.54524 1.86477 0.373034 -0.837260 -1.033137
5.58338 0.04827 2.90301 -0.052434 0.191988 0.078287
0.86540 6.20365 6.47773 -0.057444 -0.031178 0.093789
0.05925 3.73223 6.16917 -0.010285 0.050017 -0.025835
9.81341 5.27886 4.08970 -0.160558 -0.108964 0.042132
3.27133 2.77978 4.96699 0.022103 -0.165110 0.063571
9.64962 1.04045 0.18943 -0.128869 -0.075695 0.021313
8.16393 6.02049 7.11193 0.465366 -0.408798 -0.406624
6.02527 6.81252 9.33483 8.964324 4.199385 5.374626
3.82393 4.37444 0.48106 -0.341155 0.069965 0.282338
2.78033 6.98927 1.48986 -0.333624 1.292211 2.486332
7.07854 8.48788 0.33250 -3.503484 -3.008976 0.436261
2.55956 1.30925 4.80791 0.025557 0.016887 -0.077638
5.74754 4.27447 3.10628 -0.112725 0.067902 -0.048090
5.42343 1.00524 9.47422 -0.413578 0.471998 0.144268
0.67910 5.04588 5.33400 0.134946 0.212066 -0.173616
4.59046 0.26098 6.84638 -0.129493 -0.093876 -0.110206
2.22077 2.28883 9.81415 0.020831 0.186205 0.095268
9.90382 1.56553 8.79674 0.104630 0.163258 -0.113999
8.69941 8.84347 4.11072 0.249276 -0.121372 0.078313
5.88710 1.43426 2.10794 -0.187903 0.166623 0.290950
9.92721 6.95252 0.49121 1.032947 -0.652266 0.272446
8.96263 3.87623 7.24505 0.026909 0.152801 -0.055221
6.11339 2.85160 7.22939 0.016007 0.332348 -0.105793
1.75046 0.64803 1.99797 0.013212 -0.389544 0.072447
5.67588 7.97895 5.47709 -0.213132 0.053922 0.050769
0.33447 9.93387 6.30547 0.136197 -0.098731 -0.191173
5.02242 8.70633 2.62090 -1.931995 0.458422 0.859062
0.43591 7.29865 7.63078 0.141535 -0.090078 -0.249062
8.60467 5.82210 3.09531 0.105916 -0.146321 0.002167
8.95158 1.41425 1.70413 0.283450 0.193458 0.187233
3.56619 5.92510 9.90188 -2.299428 0.736070 4.488165
8.69164 8.13038 0.30326 1.800141 0.901561 0.440801
3.40955 0.15464 5.69222 -0.025016 -0.048728 0.080194
1.21343 8.80140 7.34294 -0.063586 0.063108 0.068548
5.84672 2.58426 3.36497 0.049825 -0.179011 -0.027431
7.33434 1.65580 1.24337 0.095647 -0.178136 -0.044500
0.97599 1.14552 5.44348 -0.014144 -0.053459 0.027730
2.48474 4.01431 1.51558 -0.297181 -0.625529 0.403156
5.48467 4.55705 1.28309 -0.348754 -0.552569 0.129037
6.66058 9.81359 9.43496 0.210659 2.098307 -1.042856
8.86303 0.34405 3.23282 -0.094133 -0.014384 -0.051436
1.37159 3.62138 0.63364 -0.000815 -0.068220 0.013793
9.20522 0.46993 7.46998 -0.026538 -0.017769 0.055865
7.26006 8.88134 5.26886 0.084940 0.015778 0.000994
8.97413 5.53886 1.27528 0.013065 0.107390 -0.042349
5.25780 5.66413 7.10555 0.335334 -0.211152 -0.162562
3.29547 4.08785 4.53850 0.014627 0.099456 -0.127135
2.62253 6.19287 9.67938 -1.127696 -0.283111 -1.565215
9.04715 9.05324 0.06116 0.929754 0.429520 -0.216197
3.02603 9.36789 5.59701 -0.021590 0.001924 -0.177071
1.78877 9.18816 8.09338 0.005021 0.022530 0.019702
5.40756 2.25295 4.22921 -0.003413 0.020577 -0.071538
7.24494 2.18934 0.37719 0.002094 0.021757 -0.034379
0.50008 2.02384 5.67406 -0.011817 0.067604 0.024800
2.22168 4.71590 2.21688 0.094150 -0.074149 -0.061449
6.61520 9.39030 8.40975 -0.010802 -0.099899 0.434313
8.00520 0.89366 3.67850 -0.036036 0.017236 0.010834
1.02255 4.42234 10.11429 0.042922 0.031125 0.007065
8.40973 1.01647 6.94660 -0.007700 -0.001990 -0.002144
7.71008 8.86984 6.26846 0.026254 0.006507 0.026829
9.39003 4.54405 1.12438 0.108852 -0.007081 0.005673
7.60731 0.16583 9.51278 0.497167 0.863447 -0.444030
9.71633 0.74463 3.81236 0.029014 -0.030010 -0.033793
0.52004 3.28957 1.22565 -0.008484 -0.014651 -0.013120
8.74157 9.74773 7.92690 0.010246 0.012012 -0.034454
6.82277 9.89363 5.17935 -0.004193 -0.039957 -0.012174
8.00071 5.53282 0.75667 -0.050059 0.044365 0.041957
7.82844 6.05008 5.67808 -0.048532 0.060565 -0.056805
1.08568 9.51478 2.02380 -0.062153 -0.159419 0.003045
9.37291 2.75504 2.19119 -0.073925 -0.002550 -0.028919
1.81911 8.10544 3.71602 0.462817 -0.568302 -0.119157
0.73516 1.69388 2.25255 0.025446 0.060461 -0.026725
6.24607 3.96014 0.76284 0.087783 0.045085 -0.030402
5.76335 5.61141 1.09247 0.087973 0.136689 0.011241
6.91004 5.92297 7.93538 -0.168349 -0.237933 0.067068
5.25408 7.92316 0.06435 0.283003 0.432994 -0.875954
6.48311 6.97892 0.80184 -0.235746 -3.481889 -1.105628
-----------------------------------------------------------------------------------
total drift: 0.011063 -0.000194 -0.026867
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -645.8540358456 eV
energy without entropy= -645.8870793290 energy(sigma->0) = -645.86505034
d Force = 0.3301636E+02[ 0.743E+01, 0.586E+02] d Energy = 0.3456922E+02-0.155E+01
d Force = 0.1601661E+03[ 0.591E+02, 0.261E+03] d Ewald = 0.1804030E+03-0.202E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 3960
total energy-change (2. order) :-0.2981205E+00 (-0.3678155E+00)
number of electron 386.0000057 magnetization
augmentation part 19.0078155 magnetization
free energy = -0.646152152370E+03 energy without entropy= -0.646187328357E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 4605
total energy-change (2. order) :-0.8549227E-02 (-0.7734481E-01)
number of electron 386.0000056 magnetization
augmentation part 19.0075237 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4516
0.4516
free energy = -0.646160701597E+03 energy without entropy= -0.646194827144E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 4542
total energy-change (2. order) : 0.2178045E-01 (-0.5983142E-01)
number of electron 386.0000057 magnetization
augmentation part 19.0247556 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5427
0.8454 0.2400
free energy = -0.646138921144E+03 energy without entropy= -0.646174433157E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 5271
total energy-change (2. order) : 0.8652065E-02 (-0.1227521E-01)
number of electron 386.0000057 magnetization
augmentation part 19.0096211 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6847
1.2227 0.5986 0.2330
free energy = -0.646130269078E+03 energy without entropy= -0.646164176665E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 4659
total energy-change (2. order) : 0.1075636E-02 (-0.1266037E-02)
number of electron 386.0000057 magnetization
augmentation part 19.0116824 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9199
2.0142 0.9092 0.5240 0.2321
free energy = -0.646129193442E+03 energy without entropy= -0.646161743527E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 4713
total energy-change (2. order) : 0.7017141E-04 (-0.1344347E-03)
number of electron 386.0000057 magnetization
augmentation part 19.0136466 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9751
2.3397 1.0074 0.2321 0.7419 0.5546
free energy = -0.646129123271E+03 energy without entropy= -0.646162018402E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 7) ---------------------------------------
eigenvalue-minimisations : 4839
total energy-change (2. order) : 0.2250153E-04 (-0.3660463E-04)
number of electron 386.0000057 magnetization
augmentation part 19.0128288 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0236
2.4880 1.0964 1.0964 0.2321 0.5579 0.6708
free energy = -0.646129100769E+03 energy without entropy= -0.646161992649E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 8) ---------------------------------------
eigenvalue-minimisations : 4506
total energy-change (2. order) : 0.2217017E-05 (-0.6604927E-05)
number of electron 386.0000057 magnetization
augmentation part 19.0128288 magnetization
free energy = -0.646129098552E+03 energy without entropy= -0.646162043384E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.7089 0.6991 0.7672 0.5201
(the norm of the test charge is 1.0000)
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96 -30.3105 97 -32.8586 98 -34.5815 99 -34.4971 100 -34.6984
101 -32.1054 102 -34.2680
E-fermi : 4.6190 XC(G=0): -9.1790 alpha+bet :-10.0352
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 498.71028 498.71028 498.71028
Ewald -4128.69767 -4253.97031 -3797.22540 327.10836 -251.23288 0.52137
Hartree 2542.98231 2498.63832 2884.27491 -25.00252 -187.15994 -40.68170
E(xc) -1662.28521 -1661.99557 -1662.84114 0.30537 -0.00472 -0.51551
Local -3677.31227 -3495.95677 -4354.10470 -260.96790 437.20459 50.35976
n-local -159.86248 -162.20547 -157.01160 18.92460 -2.74505 6.53802
augment 96.97210 96.33209 95.35144 -3.56470 -0.42076 0.42496
Kinetic 6518.84112 6484.32770 6492.19989 -64.61779 0.06386 -3.63871
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 29.3481969 3.8802697 -0.6463158 -7.8145802 -4.2948977 13.0081953
in kB 44.8343505 5.9277704 -0.9873570 -11.9380973 -6.5611850 19.8722256
external PRESSURE = 16.5915880 kB Pullay stress = 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
-----------------------------------------------------------------------------------------------
0.852E+02 -.519E+02 0.756E+02 -.122E+03 0.552E+02 -.881E+02 0.319E+02 -.687E+01 0.322E+01 -.417E-01 -.574E-02 0.818E-02
0.375E+02 0.322E+02 0.184E+02 -.138E+02 -.369E+02 -.236E+02 -.237E+02 0.483E+01 0.505E+01 0.283E-02 0.403E-02 -.117E-02
0.342E+02 0.144E+03 0.656E+01 -.186E+02 -.165E+03 -.181E+02 -.156E+02 0.215E+02 0.117E+02 0.320E-02 0.179E-02 0.168E-02
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-----------------------------------------------------------------------------------------------
0.214E+02 -.531E+02 -.399E+02 -.101E-12 0.284E-13 -.311E-13 -.213E+02 0.531E+02 0.399E+02 -.420E-01 0.112E-01 -.361E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71394 6.68165 8.74406 -4.599575 -3.553368 -9.267163
2.76662 0.87663 3.24991 0.052535 0.152190 -0.109093
2.40493 0.92144 0.52820 0.041299 -0.015200 0.103141
3.59474 3.15817 9.49080 -0.002600 0.116465 -0.142087
5.26966 4.28577 7.03027 -0.266685 0.343834 0.843515
6.22203 8.06086 1.78023 2.308751 1.342265 1.287361
5.44388 6.39491 5.99050 -0.403299 0.611241 0.744045
4.21277 0.56946 8.42330 0.235956 -0.012285 0.134092
4.87859 1.42261 0.80157 0.067163 -0.010599 -0.174292
8.65189 7.43735 3.28879 -0.103968 0.106686 -0.024607
6.18000 2.35947 8.78518 -0.070660 -0.004135 0.141211
5.54245 1.56357 6.39594 -0.038333 -0.001772 -0.014322
0.59742 6.70759 9.16854 -0.226380 0.038663 -0.130217
1.36179 1.76484 8.51484 -0.095409 0.007372 -0.066895
2.15076 4.83182 4.70030 -0.015455 -0.059624 0.023368
4.40865 4.70195 3.99694 -0.004126 0.020599 0.054700
8.94377 7.40810 7.48936 -0.102309 0.082519 0.092947
1.09526 7.35863 1.39718 0.527325 -0.181141 -1.038262
7.61066 3.13910 6.62749 -0.160962 0.045186 -0.034086
9.28247 3.10597 8.65249 -0.014151 -0.074599 0.059857
7.13506 5.12772 3.50321 0.027513 0.070558 -0.010448
4.84217 7.99103 4.07763 0.169324 -0.090855 0.263557
5.16890 8.88589 6.76929 -0.112819 -0.013801 0.258748
9.99032 8.85218 5.16030 -0.248989 0.067337 0.152959
3.56181 8.54773 1.86723 0.320119 -0.938369 -1.087166
5.58326 0.04797 2.90295 -0.037622 0.178009 0.072178
0.86556 6.20377 6.47751 -0.065255 -0.039749 0.096662
0.05959 3.73215 6.16887 -0.038771 0.055740 0.002833
9.81377 5.27906 4.08960 -0.166730 -0.108509 0.049236
3.27111 2.77950 4.96690 0.034432 -0.123810 0.061832
9.64962 1.04020 0.18960 -0.108572 -0.043583 0.002937
8.16217 6.02003 7.11269 0.535374 -0.291910 -0.383239
6.04372 6.84060 9.36133 6.667720 3.296130 3.698993
3.82403 4.37664 0.48026 -0.297514 -0.114475 0.310182
2.78198 6.98553 1.48468 -0.417156 1.427843 2.535131
7.05852 8.45398 0.31933 -2.617554 -1.964363 0.201436
2.55964 1.30989 4.80834 0.019345 -0.029542 -0.098107
5.74753 4.27465 3.10559 -0.098766 0.041563 -0.003087
5.42300 1.00606 9.47397 -0.314715 0.342922 0.147668
0.67874 5.04530 5.33462 0.151364 0.225812 -0.201844
4.59086 0.26145 6.84649 -0.139867 -0.119898 -0.101000
2.22122 2.28954 9.81384 -0.012638 0.110592 0.106002
9.90393 1.56598 8.79649 0.082210 0.104061 -0.078597
8.69890 8.84346 4.11095 0.253647 -0.101304 0.049080
5.88705 1.43476 2.10808 -0.152516 0.116245 0.233361
9.92806 6.95170 0.49118 0.815353 -0.497311 0.236678
8.96232 3.87662 7.24493 0.046617 0.091060 -0.038760
6.11261 2.85344 7.22894 0.056151 0.166081 -0.056167
1.75105 0.64939 1.99745 -0.035295 -0.440347 0.099613
5.67630 7.97698 5.47781 -0.220100 0.187976 0.001486
0.33434 9.93398 6.30585 0.127003 -0.092041 -0.192916
5.02375 8.70612 2.62001 -1.773673 0.412568 0.820578
0.43551 7.29851 7.63099 0.150952 -0.064386 -0.229999
8.60390 5.82165 3.09528 0.145655 -0.099205 -0.002976
8.95123 1.41447 1.70404 0.263945 0.151353 0.164445
3.57031 5.92184 9.89633 -2.339838 0.890688 4.352469
8.68970 8.12980 0.30244 1.755806 0.887123 0.469516
3.40933 0.15436 5.69194 -0.008186 -0.022079 0.088978
1.21347 8.80152 7.34274 -0.057651 0.045056 0.073054
5.84670 2.58395 3.36505 0.042900 -0.135546 -0.024368
7.33450 1.65555 1.24333 0.071662 -0.131617 -0.030987
0.97606 1.14536 5.44335 -0.017564 -0.033882 0.033245
2.48494 4.01527 1.51555 -0.275774 -0.615294 0.356342
5.48520 4.55775 1.28347 -0.348718 -0.545675 0.096166
6.65994 9.81108 9.43484 0.260625 2.061062 -0.861692
8.86317 0.34397 3.23279 -0.090372 -0.006561 -0.039733
1.37155 3.62149 0.63361 0.001983 -0.066373 0.016465
9.20518 0.46988 7.46999 -0.019159 -0.011692 0.046106
7.25999 8.88154 5.26868 0.080496 -0.001288 0.013783
8.97415 5.53910 1.27532 0.011761 0.071903 -0.041633
5.25659 5.66432 7.10734 0.375363 -0.189618 -0.256077
3.29609 4.08787 4.53847 -0.029642 0.085468 -0.109370
2.62340 6.19351 9.68226 -1.062453 -0.298546 -1.577050
9.04691 9.05327 0.06105 0.820095 0.365960 -0.164842
3.02614 9.36809 5.59729 -0.026204 -0.012001 -0.173924
1.78880 9.18811 8.09338 0.002366 0.023716 0.016650
5.40763 2.25293 4.22924 -0.007088 0.019119 -0.064281
7.24491 2.18946 0.37717 0.003600 0.009187 -0.026667
0.50005 2.02394 5.67408 -0.007357 0.050336 0.020466
2.22166 4.71579 2.21665 0.081942 -0.060549 -0.036028
6.61523 9.39016 8.40955 -0.012621 -0.076869 0.402528
8.00521 0.89364 3.67847 -0.031976 0.016549 0.011551
1.02251 4.42225 10.11430 0.039831 0.033734 0.005191
8.40973 1.01651 6.94660 -0.006872 -0.004836 -0.001324
7.71006 8.86980 6.26846 0.023572 0.008939 0.023824
9.39002 4.54408 1.12435 0.095910 -0.008229 0.009389
7.60724 0.16551 9.51298 0.428011 0.772964 -0.395755
9.71631 0.74467 3.81239 0.025638 -0.028753 -0.031620
0.52002 3.28961 1.22564 -0.005846 -0.015879 -0.010812
8.74161 9.74768 7.92684 0.006024 0.015346 -0.024372
6.82283 9.89369 5.17937 -0.008082 -0.040048 -0.011800
8.00068 5.53289 0.75660 -0.037387 0.035012 0.046318
7.82862 6.05006 5.67801 -0.062767 0.052943 -0.039999
1.08562 9.51469 2.02378 -0.048496 -0.131092 0.004310
9.37298 2.75497 2.19122 -0.068447 0.002663 -0.026314
1.81842 8.10633 3.71625 0.460871 -0.569773 -0.125006
0.73514 1.69363 2.25256 0.024502 0.070574 -0.024233
6.24601 3.96013 0.76285 0.080701 0.041165 -0.026498
5.76319 5.61104 1.09237 0.087238 0.151654 0.010493
6.91113 5.92312 7.93468 -0.249598 -0.213771 0.138167
5.25547 7.92065 0.06433 0.164388 0.513666 -0.780307
6.48414 6.99204 0.79822 -0.260478 -3.831545 -0.894819
-----------------------------------------------------------------------------------
total drift: 0.002833 -0.007242 -0.040768
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -646.1290985522 eV
energy without entropy= -646.1620433840 energy(sigma->0) = -646.14008016
d Force = 0.2735689E+00[ 0.185E+00, 0.362E+00] d Energy = 0.2750627E+00-0.149E-02
d Force = 0.2486099E+01[ 0.209E+01, 0.288E+01] d Ewald = 0.2489354E+01-0.325E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 3966
total energy-change (2. order) :-0.1062630E+00 (-0.3514310E+00)
number of electron 386.0000067 magnetization
augmentation part 18.9996409 magnetization
free energy = -0.646235363753E+03 energy without entropy= -0.646270551890E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 4596
total energy-change (2. order) : 0.6767494E-03 (-0.5826564E-01)
number of electron 386.0000066 magnetization
augmentation part 19.0007903 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5261
0.5261
free energy = -0.646234687003E+03 energy without entropy= -0.646267395418E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 4560
total energy-change (2. order) : 0.7856410E-02 (-0.5138623E-01)
number of electron 386.0000068 magnetization
augmentation part 19.0182440 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5486
0.8694 0.2277
free energy = -0.646226830593E+03 energy without entropy= -0.646262024405E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
eigenvalue-minimisations : 5388
total energy-change (2. order) : 0.1205466E-01 (-0.1496742E-01)
number of electron 386.0000067 magnetization
augmentation part 19.0021120 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6955
1.2366 0.6286 0.2213
free energy = -0.646214775933E+03 energy without entropy= -0.646248120155E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 5) ---------------------------------------
eigenvalue-minimisations : 4614
total energy-change (2. order) : 0.6388562E-03 (-0.1051743E-02)
number of electron 386.0000067 magnetization
augmentation part 19.0038252 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9041
1.9320 0.8949 0.5690 0.2204
free energy = -0.646214137077E+03 energy without entropy= -0.646246027501E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 6) ---------------------------------------
eigenvalue-minimisations : 4884
total energy-change (2. order) : 0.6826314E-04 (-0.1268097E-03)
number of electron 386.0000067 magnetization
augmentation part 19.0060286 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9792
2.3535 0.2204 0.9915 0.6980 0.6326
free energy = -0.646214068814E+03 energy without entropy= -0.646246308109E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 7) ---------------------------------------
eigenvalue-minimisations : 4848
total energy-change (2. order) : 0.1767521E-04 (-0.3381927E-04)
number of electron 386.0000067 magnetization
augmentation part 19.0051140 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0276
2.4929 1.0948 1.0948 0.2204 0.6312 0.6312
free energy = -0.646214051139E+03 energy without entropy= -0.646246217088E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 8) ---------------------------------------
eigenvalue-minimisations : 4524
total energy-change (2. order) : 0.2161858E-05 (-0.6000177E-05)
number of electron 386.0000067 magnetization
augmentation part 19.0051140 magnetization
free energy = -0.646214048977E+03 energy without entropy= -0.646246279289E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.7089 0.6991 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -73.2846 2 -72.3034 3 -72.2953 4 -72.4372 5 -73.8063
6 -72.9118 7 -73.5681 8 -72.8455 9 -72.4901 10 -72.4937
11 -72.9958 12 -73.1781 13 -72.8377 14 -72.6845 15 -72.9484
16 -72.6559 17 -72.9910 18 -72.2471 19 -73.2231 20 -73.0794
21 -72.7135 22 -72.5749 23 -72.6183 24 -72.1434 25 -72.2095
26 -72.6211 27 -72.9647 28 -73.2001 29 -72.8034 30 -72.8778
31 -73.0068 32 -86.2248 33 -85.0515 34 -85.9655 35 -86.3718
36 -86.3576 37 -86.2088 38 -86.4691 39 -86.7315 40 -87.2855
41 -86.6854 42 -86.1946 43 -86.8311 44 -85.9908 45 -86.2354
46 -86.4781 47 -86.9318 48 -87.5889 49 -85.5330 50 -86.7352
51 -86.1357 52 -86.6292 53 -86.9731 54 -86.7542 55 -85.9972
56 -65.3535 57 -65.1551 58 -64.6348 59 -65.0359 60 -64.7167
61 -64.6517 62 -64.6485 63 -64.8002 64 -50.2859 65 -50.1787
66 -50.1221 67 -50.6294 68 -50.2838 69 -49.9835 70 -50.1893
71 -31.9238 72 -30.8107 73 -36.1335 74 -36.1924 75 -35.6185
76 -35.8314 77 -35.5067 78 -35.9677 79 -35.4556 80 -35.2461
81 -34.3692 82 -34.3293 83 -33.7317 84 -34.4335 85 -34.2106
86 -34.2481 87 -34.6525 88 -34.0295 89 -34.0260 90 -34.4834
91 -34.3300 92 -34.3296 93 -33.3552 94 -32.1446 95 -32.5072
96 -30.4215 97 -32.8506 98 -34.6038 99 -34.5513 100 -34.7187
101 -32.3205 102 -34.5524
E-fermi : 4.5498 XC(G=0): -9.1777 alpha+bet :-10.0352
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.5794 2.00000
2 -18.2141 2.00000
3 -18.1129 2.00000
4 -17.9275 2.00000
5 -17.8841 2.00000
6 -17.7915 2.00000
7 -17.6914 2.00000
8 -17.5804 2.00000
9 -17.4030 2.00000
10 -17.2341 2.00000
11 -17.2024 2.00000
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14 -16.9796 2.00000
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18 -16.8116 2.00000
19 -16.7420 2.00000
20 -16.7214 2.00000
21 -16.6324 2.00000
22 -16.5880 2.00000
23 -16.5632 2.00000
24 -16.5288 2.00000
25 -16.5118 2.00000
26 -16.3641 2.00000
27 -16.3405 2.00000
28 -16.2030 2.00000
29 -16.1665 2.00000
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31 -15.7516 2.00000
32 -13.7939 2.00000
33 -13.5278 2.00000
34 -13.3385 2.00000
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38 -12.6480 2.00000
39 -12.4781 2.00000
40 -10.0887 2.00000
41 -9.8673 2.00000
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43 -9.5669 2.00000
44 -9.4800 2.00000
45 -9.1990 2.00000
46 -8.2341 2.00000
47 -8.1212 2.00000
48 -7.9129 2.00000
49 -7.7217 2.00000
50 -7.1119 2.00000
51 -6.9894 2.00000
52 -6.7850 2.00000
53 -6.6934 2.00000
54 -6.6475 2.00000
55 -6.5860 2.00000
56 -6.2742 2.00000
57 -6.2300 2.00000
58 -6.0315 2.00000
59 -5.9846 2.00000
60 -5.8172 2.00000
61 -5.7359 2.00000
62 -5.6088 2.00000
63 -5.5160 2.00000
64 -5.2497 2.00000
65 -5.1140 2.00000
66 -4.9956 2.00000
67 -4.9557 2.00000
68 -4.8528 2.00000
69 -4.8008 2.00000
70 -4.7460 2.00000
71 -4.6631 2.00000
72 -4.6047 2.00000
73 -4.5377 2.00000
74 -4.4743 2.00000
75 -4.3996 2.00000
76 -4.3263 2.00000
77 -4.2957 2.00000
78 -4.1880 2.00000
79 -4.1036 2.00000
80 -4.0461 2.00000
81 -3.9863 2.00000
82 -3.9573 2.00000
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84 -3.7463 2.00000
85 -3.6995 2.00000
86 -3.6003 2.00000
87 -3.5619 2.00000
88 -3.4532 2.00000
89 -3.3581 2.00000
90 -3.3493 2.00000
91 -3.2977 2.00000
92 -3.2544 2.00000
93 -3.1639 2.00000
94 -3.1281 2.00000
95 -3.0401 2.00000
96 -3.0006 2.00000
97 -2.9010 2.00000
98 -2.8500 2.00000
99 -2.8267 2.00000
100 -2.8123 2.00000
101 -2.6860 2.00000
102 -2.6139 2.00000
103 -2.5725 2.00000
104 -2.5057 2.00000
105 -2.4029 2.00000
106 -2.3631 2.00000
107 -2.2658 2.00000
108 -2.2335 2.00000
109 -2.1853 2.00000
110 -2.1386 2.00000
111 -2.0949 2.00000
112 -1.9840 2.00000
113 -1.9772 2.00000
114 -1.8867 2.00000
115 -1.8501 2.00000
116 -1.8262 2.00000
117 -1.7893 2.00000
118 -1.7646 2.00000
119 -1.7213 2.00000
120 -1.6385 2.00000
121 -1.5898 2.00000
122 -1.5614 2.00000
123 -1.5173 2.00000
124 -1.4676 2.00000
125 -1.4348 2.00000
126 -1.3719 2.00000
127 -1.3279 2.00000
128 -1.2949 2.00000
129 -1.2479 2.00000
130 -1.1229 2.00000
131 -1.1139 2.00000
132 -1.0820 2.00000
133 -1.0257 2.00000
134 -1.0102 2.00000
135 -0.9423 2.00000
136 -0.8849 2.00000
137 -0.8505 2.00000
138 -0.8116 2.00000
139 -0.7682 2.00000
140 -0.7546 2.00000
141 -0.7288 2.00000
142 -0.6902 2.00000
143 -0.6830 2.00000
144 -0.6095 2.00000
145 -0.5483 2.00000
146 -0.5315 2.00000
147 -0.4825 2.00000
148 -0.4552 2.00000
149 -0.4134 2.00000
150 -0.3690 2.00000
151 -0.3449 2.00000
152 -0.2933 2.00000
153 -0.2600 2.00000
154 -0.2234 2.00000
155 -0.1857 2.00000
156 -0.1261 2.00000
157 -0.0896 2.00000
158 -0.0711 2.00000
159 -0.0490 2.00000
160 -0.0174 2.00000
161 0.0726 2.00000
162 0.0961 2.00000
163 0.1717 2.00000
164 0.2046 2.00000
165 0.2466 2.00000
166 0.3285 2.00000
167 0.3571 2.00000
168 0.4088 2.00000
169 0.4303 2.00000
170 0.4533 2.00000
171 0.5106 2.00000
172 0.5488 2.00000
173 0.5582 2.00000
174 0.6160 2.00000
175 0.6428 2.00000
176 0.7416 2.00000
177 0.8045 2.00000
178 0.8293 2.00000
179 0.9727 2.00000
180 1.0261 2.00000
181 1.1248 2.00000
182 1.1935 2.00000
183 1.2716 2.00000
184 1.3490 2.00000
185 1.5206 2.00000
186 1.6215 2.00000
187 1.9788 2.00000
188 2.0937 2.00000
189 2.1494 2.00000
190 2.5696 2.00000
191 3.5210 2.00000
192 3.8473 2.00001
193 4.3571 2.04187
194 4.7462 -0.04637
195 4.9327 -0.02085
196 6.0199 -0.00000
197 6.4345 -0.00000
198 6.6801 -0.00000
199 6.8383 -0.00000
200 7.0192 -0.00000
201 7.1672 -0.00000
202 7.3110 -0.00000
203 7.6716 -0.00000
204 7.7749 -0.00000
205 7.9674 -0.00000
206 8.0633 -0.00000
207 8.1322 -0.00000
208 8.2386 -0.00000
209 8.3033 -0.00000
210 8.3291 -0.00000
211 8.4351 -0.00000
212 8.4640 -0.00000
213 8.5077 -0.00000
214 8.6300 -0.00000
215 8.6730 -0.00000
216 8.7008 -0.00000
217 8.7821 -0.00000
218 8.7920 -0.00000
219 8.9502 -0.00000
220 9.0230 -0.00000
221 9.0539 -0.00000
222 9.1317 -0.00000
223 9.1638 -0.00000
224 9.2221 -0.00000
225 9.3067 -0.00000
226 9.3701 -0.00000
227 9.4084 -0.00000
228 9.4899 -0.00000
229 9.5393 -0.00000
230 9.5724 -0.00000
231 9.6019 -0.00000
232 9.7039 -0.00000
233 9.7338 -0.00000
234 9.8425 -0.00000
235 9.8929 0.00000
236 9.9149 0.00000
237 9.9719 0.00000
238 10.0087 0.00000
239 10.0830 0.00000
240 10.1539 0.00000
241 10.2084 0.00000
242 10.2737 0.00000
243 10.3281 0.00000
244 10.4173 0.00000
245 10.4631 0.00000
246 10.5202 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.5723 2.00000
2 -18.2340 2.00000
3 -18.0988 2.00000
4 -17.9387 2.00000
5 -17.8822 2.00000
6 -17.8046 2.00000
7 -17.6656 2.00000
8 -17.5725 2.00000
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10 -17.3255 2.00000
11 -17.2099 2.00000
12 -17.1460 2.00000
13 -17.0378 2.00000
14 -16.9811 2.00000
15 -16.9138 2.00000
16 -16.8491 2.00000
17 -16.8256 2.00000
18 -16.7745 2.00000
19 -16.7574 2.00000
20 -16.7154 2.00000
21 -16.6340 2.00000
22 -16.5827 2.00000
23 -16.5464 2.00000
24 -16.5271 2.00000
25 -16.5184 2.00000
26 -16.3932 2.00000
27 -16.3612 2.00000
28 -16.1960 2.00000
29 -16.1667 2.00000
30 -16.0763 2.00000
31 -15.7499 2.00000
32 -13.7936 2.00000
33 -13.5292 2.00000
34 -13.3378 2.00000
35 -13.2346 2.00000
36 -12.9180 2.00000
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38 -12.6500 2.00000
39 -12.4776 2.00000
40 -10.0884 2.00000
41 -9.8723 2.00000
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184 1.3799 2.00000
185 1.5658 2.00000
186 1.6228 2.00000
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188 2.0898 2.00000
189 2.1361 2.00000
190 2.5653 2.00000
191 3.5026 2.00000
192 3.8975 2.00004
193 4.3950 1.96605
194 4.7031 0.03808
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196 5.9663 -0.00000
197 6.4949 -0.00000
198 6.6343 -0.00000
199 6.8186 -0.00000
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201 7.2741 -0.00000
202 7.5254 -0.00000
203 7.7273 -0.00000
204 7.7681 -0.00000
205 7.8719 -0.00000
206 7.9978 -0.00000
207 8.0216 -0.00000
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209 8.1862 -0.00000
210 8.2690 -0.00000
211 8.3713 -0.00000
212 8.4318 -0.00000
213 8.5624 -0.00000
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216 8.7343 -0.00000
217 8.7737 -0.00000
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222 9.1008 -0.00000
223 9.1234 -0.00000
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225 9.3192 -0.00000
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227 9.3727 -0.00000
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229 9.5465 -0.00000
230 9.5741 -0.00000
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232 9.6695 -0.00000
233 9.7461 -0.00000
234 9.8262 -0.00000
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237 10.0219 0.00000
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239 10.0992 0.00000
240 10.1370 0.00000
241 10.1625 0.00000
242 10.2481 0.00000
243 10.3645 0.00000
244 10.4324 0.00000
245 10.4656 0.00000
246 10.5130 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
12.609 -15.376 0.009 -0.026 -0.081 -0.011 0.033 0.102
-15.376 18.773 -0.011 0.033 0.103 0.014 -0.042 -0.130
0.009 -0.011 -8.930 -0.021 -0.014 10.818 0.028 0.018
-0.026 0.033 -0.021 -8.993 -0.006 0.028 10.903 0.008
-0.081 0.103 -0.014 -0.006 -9.044 0.018 0.008 10.970
-0.011 0.014 10.818 0.028 0.018 -12.973 -0.038 -0.025
0.033 -0.042 0.028 10.903 0.008 -0.038 -13.088 -0.009
0.102 -0.130 0.018 0.008 10.970 -0.025 -0.009 -13.177
total augmentation occupancy for first ion, spin component: 1
2.823 0.476 0.015 0.121 0.332 -0.008 0.059 0.113
0.476 0.207 -0.038 0.060 0.261 -0.019 0.038 0.041
0.015 -0.038 2.084 -0.023 0.019 0.213 0.015 0.011
0.121 0.060 -0.023 2.030 0.198 0.016 0.263 0.032
0.332 0.261 0.019 0.198 2.239 0.013 0.036 0.333
-0.008 -0.019 0.213 0.016 0.013 0.032 0.001 0.007
0.059 0.038 0.015 0.263 0.036 0.001 0.045 0.003
0.113 0.041 0.011 0.032 0.333 0.007 0.003 0.059
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 498.71028 498.71028 498.71028
Ewald -4135.55983 -4251.24655 -3794.73529 335.45769 -246.62330 -0.33600
Hartree 2542.77499 2497.39367 2885.21882 -23.20882 -186.15588 -39.04862
E(xc) -1662.24220 -1662.06930 -1662.88159 0.27335 -0.03565 -0.49836
Local -3671.50126 -3497.57399 -4357.71534 -270.30709 431.96490 48.85459
n-local -160.57332 -160.88899 -156.29053 19.77602 -2.15219 6.05907
augment 96.99228 96.28202 95.27878 -3.62182 -0.43834 0.49027
Kinetic 6518.67586 6484.52413 6492.05710 -65.21509 0.04030 -2.84056
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 27.2767984 5.1312740 -0.3577604 -6.8457666 -3.4001701 12.6803874
in kB 41.6699379 7.8388917 -0.5465397 -10.4580701 -5.1943368 19.3714433
external PRESSURE = 16.3207633 kB Pullay stress = 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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0.142E+00 -.451E+02 0.369E+01 -.213E+01 0.499E+02 -.416E+01 0.197E+01 -.487E+01 0.462E+00 -.738E-03 -.728E-03 0.157E-03
0.306E+02 0.140E+02 0.276E+02 -.353E+02 -.140E+02 -.301E+02 0.464E+01 0.918E-01 0.249E+01 -.365E-03 -.469E-04 -.131E-03
0.154E+01 0.345E+01 0.129E+02 -.238E+01 -.342E+01 -.160E+02 0.765E+00 0.146E-01 0.312E+01 -.522E-03 -.910E-03 -.301E-04
0.162E+02 0.197E+02 -.492E+01 -.178E+02 -.230E+02 0.504E+01 0.150E+01 0.315E+01 -.112E+00 0.108E-02 -.902E-03 -.339E-03
-.304E+01 -.242E+02 -.202E+02 0.373E+01 0.269E+02 0.214E+02 -.759E+00 -.272E+01 -.114E+01 0.523E-03 0.196E-02 0.744E-04
0.171E+01 0.737E+01 -.771E+01 -.137E+01 -.788E+01 0.764E+01 0.112E+00 -.623E-01 -.605E-01 0.105E-02 -.202E-02 0.103E-03
0.182E+02 -.173E+02 -.192E+02 -.199E+02 0.197E+02 0.199E+02 0.166E+01 -.231E+01 -.744E+00 0.106E-02 0.141E-02 -.774E-04
-.428E+02 0.639E+01 0.229E+02 0.465E+02 -.926E+01 -.255E+02 -.368E+01 0.290E+01 0.257E+01 -.799E-03 0.151E-02 -.161E-03
-.155E+02 -.293E+02 0.616E+01 0.169E+02 0.343E+02 -.688E+01 -.130E+01 -.481E+01 0.729E+00 -.142E-02 0.642E-04 0.229E-03
-.671E+01 0.471E+01 -.180E+02 0.469E+01 -.520E+01 0.195E+02 0.171E+01 0.303E+00 -.128E+01 -.764E-03 -.411E-03 -.447E-03
0.249E+02 -.872E+01 0.559E+01 -.268E+02 0.105E+02 -.519E+01 0.198E+01 -.115E+01 -.108E+01 -.152E-02 -.218E-02 -.964E-03
-.918E+01 0.370E+02 0.591E+01 0.870E+01 -.418E+02 -.440E+01 0.195E+00 0.568E+00 -.215E+01 -.570E-03 -.495E-03 -.323E-03
-----------------------------------------------------------------------------------------------
0.232E+02 -.525E+02 -.358E+02 0.409E-12 -.327E-12 -.137E-12 -.231E+02 0.525E+02 0.358E+02 -.400E-01 0.905E-02 -.335E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71064 6.68635 8.75280 -3.040411 -3.450419 -8.479119
2.76641 0.87618 3.24971 0.063375 0.166986 -0.075141
2.40467 0.92092 0.52872 0.056820 0.030842 0.045758
3.59430 3.15724 9.49083 0.032972 0.181471 -0.123958
5.27080 4.28252 7.02901 -0.318360 0.569411 0.824273
6.22174 8.05634 1.77158 1.991549 1.493086 1.784380
5.44496 6.39629 5.98709 -0.434928 0.398109 0.945092
4.21284 0.56937 8.42330 0.194084 -0.001235 0.112158
4.87867 1.42229 0.80152 0.046938 0.019223 -0.142764
8.65215 7.43765 3.28876 -0.109874 0.064379 -0.016378
6.18007 2.35869 8.78560 -0.066830 0.066630 0.079120
5.54223 1.56295 6.39592 -0.014047 0.051909 -0.010678
0.59714 6.70786 9.16921 -0.168920 0.010421 -0.169296
1.36170 1.76465 8.51485 -0.074153 0.023615 -0.058670
2.15053 4.83204 4.70031 0.004911 -0.068219 0.019758
4.40828 4.70178 3.99712 0.024035 0.033740 0.031604
8.94439 7.40856 7.48945 -0.132966 0.024093 0.064322
1.09267 7.35919 1.39846 0.697453 -0.208851 -0.995757
7.61107 3.13890 6.62754 -0.170216 0.060655 -0.033711
9.28261 3.10558 8.65267 -0.023987 -0.025866 0.032657
7.13548 5.12781 3.50324 -0.009923 0.054935 -0.008068
4.84156 7.99128 4.07707 0.196986 -0.099101 0.271301
5.16910 8.88626 6.76902 -0.115627 -0.041919 0.239355
9.99062 8.85210 5.16003 -0.235139 0.061879 0.152112
3.56175 8.55016 1.86962 0.267796 -1.036322 -1.140026
5.58314 0.04769 2.90289 -0.024514 0.168287 0.067063
0.86572 6.20390 6.47730 -0.071266 -0.047258 0.099629
0.05991 3.73207 6.16859 -0.064157 0.059380 0.029197
9.81412 5.27925 4.08950 -0.171428 -0.108743 0.055143
3.27089 2.77923 4.96682 0.046647 -0.082305 0.060052
9.64961 1.03996 0.18978 -0.089181 -0.012762 -0.014505
8.16045 6.01958 7.11343 0.609209 -0.185136 -0.371714
6.06169 6.86795 9.38713 4.524760 2.097950 1.970177
3.82413 4.37879 0.47948 -0.256102 -0.294698 0.334919
2.78359 6.98190 1.47963 -0.498800 1.556627 2.581559
7.03902 8.42096 0.30651 -1.569143 -0.627564 0.154518
2.55971 1.31051 4.80875 0.011537 -0.077587 -0.119174
5.74752 4.27482 3.10492 -0.084900 0.019200 0.042615
5.42258 1.00686 9.47374 -0.220643 0.216911 0.150183
0.67839 5.04475 5.33523 0.162906 0.239108 -0.228270
4.59125 0.26191 6.84660 -0.148876 -0.145206 -0.090769
2.22166 2.29023 9.81354 -0.043907 0.036253 0.114654
9.90403 1.56642 8.79624 0.059116 0.047170 -0.040864
8.69840 8.84345 4.11118 0.256699 -0.082509 0.019645
5.88701 1.43525 2.10822 -0.120128 0.062383 0.180006
9.92888 6.95091 0.49116 0.603795 -0.346584 0.201060
8.96201 3.87699 7.24481 0.064411 0.032373 -0.021202
6.11185 2.85523 7.22852 0.102143 -0.003694 -0.009429
1.75163 0.65072 1.99695 -0.083726 -0.488839 0.127459
5.67670 7.97505 5.47851 -0.222288 0.322457 -0.050333
0.33421 9.93408 6.30622 0.117289 -0.085590 -0.193300
5.02504 8.70591 2.61914 -1.617212 0.370268 0.780673
0.43512 7.29838 7.63120 0.160109 -0.039344 -0.211789
8.60316 5.82122 3.09525 0.185183 -0.048637 -0.005886
8.95088 1.41467 1.70396 0.247030 0.109641 0.143184
3.57431 5.91866 9.89093 -2.374930 1.042728 4.223853
8.68780 8.12923 0.30165 1.698542 0.856143 0.487687
3.40912 0.15408 5.69166 0.008404 0.003516 0.097898
1.21350 8.80164 7.34256 -0.051590 0.027112 0.077825
5.84669 2.58365 3.36514 0.035949 -0.091675 -0.022730
7.33466 1.65532 1.24328 0.048058 -0.087807 -0.018738
0.97613 1.14519 5.44323 -0.020301 -0.014811 0.038600
2.48513 4.01621 1.51552 -0.254297 -0.605487 0.310711
5.48571 4.55843 1.28385 -0.348776 -0.535172 0.061995
6.65931 9.80863 9.43473 0.301549 2.006306 -0.695115
8.86331 0.34390 3.23276 -0.086848 0.000838 -0.029614
1.37152 3.62159 0.63357 0.004222 -0.064909 0.018445
9.20514 0.46983 7.47001 -0.011731 -0.005891 0.036505
7.25993 8.88172 5.26851 0.075726 -0.018284 0.026655
8.97417 5.53934 1.27535 0.010493 0.037775 -0.040068
5.25541 5.66450 7.10909 0.414783 -0.168793 -0.353391
3.29669 4.08788 4.53844 -0.073555 0.070512 -0.092269
2.62425 6.19413 9.68507 -0.993974 -0.313003 -1.591530
9.04669 9.05330 0.06095 0.715689 0.304824 -0.118727
3.02626 9.36829 5.59756 -0.030725 -0.025380 -0.170562
1.78883 9.18806 8.09339 -0.000454 0.024800 0.013649
5.40769 2.25292 4.22927 -0.010865 0.017421 -0.057247
7.24488 2.18958 0.37716 0.005054 -0.002795 -0.019934
0.50001 2.02403 5.67409 -0.003327 0.033633 0.016225
2.22165 4.71569 2.21642 0.069812 -0.046607 -0.011170
6.61526 9.39002 8.40936 -0.014096 -0.053425 0.368599
8.00522 0.89363 3.67845 -0.028381 0.015757 0.012161
1.02248 4.42216 10.11432 0.036752 0.036456 0.003069
8.40973 1.01655 6.94660 -0.006215 -0.007619 -0.000722
7.71004 8.86975 6.26846 0.021095 0.011437 0.020897
9.39002 4.54412 1.12431 0.082870 -0.009573 0.012458
7.60718 0.16520 9.51317 0.363200 0.685869 -0.350939
9.71629 0.74471 3.81243 0.022692 -0.027503 -0.029542
0.52000 3.28965 1.22563 -0.003455 -0.017250 -0.008523
8.74164 9.74763 7.92678 0.001876 0.018376 -0.014626
6.82289 9.89376 5.17939 -0.012042 -0.040118 -0.011479
8.00064 5.53297 0.75653 -0.026550 0.025440 0.049127
7.82879 6.05004 5.67795 -0.073660 0.045702 -0.025927
1.08556 9.51461 2.02376 -0.035731 -0.103962 0.005446
9.37304 2.75491 2.19124 -0.063336 0.007969 -0.023969
1.81774 8.10720 3.71646 0.458171 -0.571854 -0.131734
0.73512 1.69339 2.25258 0.023404 0.080483 -0.021846
6.24595 3.96011 0.76287 0.073225 0.037553 -0.023090
5.76304 5.61067 1.09226 0.087509 0.164891 0.011142
6.91219 5.92326 7.93400 -0.320914 -0.190234 0.200469
5.25683 7.91822 0.06430 0.039142 0.607792 -0.680425
6.48513 7.00482 0.79469 -0.278561 -4.202188 -0.652322
-----------------------------------------------------------------------------------
total drift: 0.007436 -0.006528 -0.046507
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -646.2140489768 eV
energy without entropy= -646.2462792887 energy(sigma->0) = -646.22479241
d Force = 0.8312980E-01[-0.141E-01, 0.180E+00] d Energy = 0.8495042E-01-0.182E-02
d Force = 0.1644900E+01[ 0.125E+01, 0.204E+01] d Ewald = 0.1648268E+01-0.337E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 1) ---------------------------------------
eigenvalue-minimisations : 3936
total energy-change (2. order) : 0.2966193E+01 (-0.1232097E+03)
number of electron 385.9999999 magnetization
augmentation part 18.9484847 magnetization
free energy = -0.643247858415E+03 energy without entropy= -0.643272443554E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 4554
total energy-change (2. order) :-0.8208346E+01 (-0.9057986E+01)
number of electron 385.9999994 magnetization
augmentation part 19.3525851 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6515
0.6515
free energy = -0.651456204545E+03 energy without entropy= -0.651473110764E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 5118
total energy-change (2. order) : 0.7181876E+00 (-0.2979245E+00)
number of electron 385.9999997 magnetization
augmentation part 19.1804924 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8411
0.8411 0.8411
free energy = -0.650738016964E+03 energy without entropy= -0.650756426499E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
eigenvalue-minimisations : 4578
total energy-change (2. order) : 0.8520245E-01 (-0.1166174E+00)
number of electron 385.9999998 magnetization
augmentation part 19.1044370 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0092
0.8118 1.1079 1.1079
free energy = -0.650652814513E+03 energy without entropy= -0.650673486104E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
eigenvalue-minimisations : 4659
total energy-change (2. order) : 0.2688156E-01 (-0.3136186E-01)
number of electron 385.9999998 magnetization
augmentation part 19.0760083 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0820
1.5975 1.3081 0.8126 0.6097
free energy = -0.650625932952E+03 energy without entropy= -0.650653433758E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 6) ---------------------------------------
eigenvalue-minimisations : 4623
total energy-change (2. order) : 0.2967197E-02 (-0.2630702E-01)
number of electron 385.9999998 magnetization
augmentation part 19.0900956 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0899
2.3833 1.0222 0.7895 0.7895 0.4648
free energy = -0.650622965755E+03 energy without entropy= -0.650659445155E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 7) ---------------------------------------
eigenvalue-minimisations : 5694
total energy-change (2. order) : 0.1339699E-01 (-0.9286827E-02)
number of electron 385.9999998 magnetization
augmentation part 19.0704316 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0990
2.3886 1.2318 0.9346 0.8059 0.8059 0.4273
free energy = -0.650609568764E+03 energy without entropy= -0.650658789450E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 8) ---------------------------------------
eigenvalue-minimisations : 4587
total energy-change (2. order) : 0.4057350E-03 (-0.9699324E-03)
number of electron 385.9999998 magnetization
augmentation part 19.0747762 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1505
2.5390 1.5955 0.7998 0.7998 0.9450 0.9450 0.4291
free energy = -0.650609163029E+03 energy without entropy= -0.650656834687E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 9) ---------------------------------------
eigenvalue-minimisations : 4704
total energy-change (2. order) : 0.1000542E-03 (-0.9580691E-04)
number of electron 385.9999998 magnetization
augmentation part 19.0749671 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1683
2.4490 1.8263 1.0896 1.0896 0.8065 0.8065 0.8515 0.4278
free energy = -0.650609062975E+03 energy without entropy= -0.650656756782E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 10) ---------------------------------------
eigenvalue-minimisations : 5199
total energy-change (2. order) : 0.2680532E-04 (-0.2048563E-04)
number of electron 385.9999998 magnetization
augmentation part 19.0738535 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2097
2.4849 2.2482 1.2304 0.8019 0.8019 1.0139 1.0139 0.8640 0.4284
free energy = -0.650609036169E+03 energy without entropy= -0.650656751108E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 11) ---------------------------------------
eigenvalue-minimisations : 5064
total energy-change (2. order) : 0.2765843E-05 (-0.1086405E-04)
number of electron 385.9999998 magnetization
augmentation part 19.0743601 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2149
2.5814 2.3157 1.4507 0.4284 0.8083 0.8083 0.9784 0.9784 1.0161 0.7830
free energy = -0.650609033403E+03 energy without entropy= -0.650656681811E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 12) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) : 0.2353663E-05 (-0.2840949E-05)
number of electron 385.9999998 magnetization
augmentation part 19.0743601 magnetization
free energy = -0.650609031050E+03 energy without entropy= -0.650656657736E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.7089 0.6991 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -71.7967 2 -72.6389 3 -72.4479 4 -72.4470 5 -73.1450
6 -72.3932 7 -72.9624 8 -72.7804 9 -72.5132 10 -72.5036
11 -72.7587 12 -73.0644 13 -72.7495 14 -72.7177 15 -73.1656
16 -72.7185 17 -72.9354 18 -72.6256 19 -73.1293 20 -73.0480
21 -72.6085 22 -73.0022 23 -72.5671 24 -72.3868 25 -73.2354
26 -72.6759 27 -73.1063 28 -73.1610 29 -72.9787 30 -72.8971
31 -73.0081 32 -86.1137 33 -85.1506 34 -85.8451 35 -86.9952
36 -86.4589 37 -86.3781 38 -86.3703 39 -86.5454 40 -87.4342
41 -86.6859 42 -86.2893 43 -86.8142 44 -86.0356 45 -86.2191
46 -86.5180 47 -86.8801 48 -87.3714 49 -85.8704 50 -86.7081
51 -86.2168 52 -87.0720 53 -86.9870 54 -86.7877 55 -86.0158
56 -64.9495 57 -64.9809 58 -64.8306 59 -65.0811 60 -64.6566
61 -64.5726 62 -64.7702 63 -64.7969 64 -49.9745 65 -50.1003
66 -50.1649 67 -50.6859 68 -50.2500 69 -49.9420 70 -50.2488
71 -30.7435 72 -30.9155 73 -35.4803 74 -36.3566 75 -35.8193
76 -35.8797 77 -35.4659 78 -35.8460 79 -35.5440 80 -35.3511
81 -34.2679 82 -34.3694 83 -33.7495 84 -34.3814 85 -34.1682
86 -34.2882 87 -34.8444 88 -34.0878 89 -34.0824 90 -34.4442
91 -34.2943 92 -34.3588 93 -33.2764 94 -32.7401 95 -32.6190
96 -31.1695 97 -32.9852 98 -34.3943 99 -33.9621 100 -34.3937
101 -31.9532 102 -33.1472
E-fermi : 4.1600 XC(G=0): -9.1824 alpha+bet :-10.0352
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.3794 2.00000
2 -18.2347 2.00000
3 -18.0464 2.00000
4 -17.9153 2.00000
5 -17.8465 2.00000
6 -17.7755 2.00000
7 -17.6253 2.00000
8 -17.4956 2.00000
9 -17.3772 2.00000
10 -17.2629 2.00000
11 -17.1863 2.00000
12 -17.1826 2.00000
13 -17.0644 2.00000
14 -16.9909 2.00000
15 -16.9044 2.00000
16 -16.8606 2.00000
17 -16.8045 2.00000
18 -16.7931 2.00000
19 -16.7506 2.00000
20 -16.7071 2.00000
21 -16.7036 2.00000
22 -16.6336 2.00000
23 -16.5640 2.00000
24 -16.5361 2.00000
25 -16.4661 2.00000
26 -16.3897 2.00000
27 -16.3414 2.00000
28 -16.2599 2.00000
29 -16.2490 2.00000
30 -16.1719 2.00000
31 -14.6815 2.00000
32 -13.8521 2.00000
33 -13.4876 2.00000
34 -13.2996 2.00000
35 -13.1497 2.00000
36 -12.9995 2.00000
37 -12.6171 2.00000
38 -12.5984 2.00000
39 -12.1629 2.00000
40 -10.0576 2.00000
41 -9.8655 2.00000
42 -9.5843 2.00000
43 -9.4987 2.00000
44 -9.4411 2.00000
45 -9.1926 2.00000
46 -8.2775 2.00000
47 -7.9135 2.00000
48 -7.7163 2.00000
49 -7.3603 2.00000
50 -7.0408 2.00000
51 -7.0054 2.00000
52 -6.8327 2.00000
53 -6.6917 2.00000
54 -6.6050 2.00000
55 -6.5160 2.00000
56 -6.3625 2.00000
57 -6.3189 2.00000
58 -6.0637 2.00000
59 -5.9931 2.00000
60 -5.8544 2.00000
61 -5.7806 2.00000
62 -5.6827 2.00000
63 -5.5044 2.00000
64 -5.2880 2.00000
65 -5.1472 2.00000
66 -5.0228 2.00000
67 -4.9854 2.00000
68 -4.9466 2.00000
69 -4.8010 2.00000
70 -4.6954 2.00000
71 -4.6586 2.00000
72 -4.5866 2.00000
73 -4.5196 2.00000
74 -4.4316 2.00000
75 -4.3550 2.00000
76 -4.2920 2.00000
77 -4.2250 2.00000
78 -4.1517 2.00000
79 -4.1144 2.00000
80 -4.0586 2.00000
81 -3.9688 2.00000
82 -3.9170 2.00000
83 -3.8201 2.00000
84 -3.7319 2.00000
85 -3.6416 2.00000
86 -3.5969 2.00000
87 -3.4769 2.00000
88 -3.4131 2.00000
89 -3.3655 2.00000
90 -3.3113 2.00000
91 -3.2443 2.00000
92 -3.1694 2.00000
93 -3.1047 2.00000
94 -3.0535 2.00000
95 -3.0411 2.00000
96 -2.8864 2.00000
97 -2.8710 2.00000
98 -2.8302 2.00000
99 -2.7388 2.00000
100 -2.7220 2.00000
101 -2.6567 2.00000
102 -2.6094 2.00000
103 -2.4911 2.00000
104 -2.4635 2.00000
105 -2.3878 2.00000
106 -2.3347 2.00000
107 -2.2726 2.00000
108 -2.1531 2.00000
109 -2.1261 2.00000
110 -2.1151 2.00000
111 -2.0536 2.00000
112 -1.9487 2.00000
113 -1.9073 2.00000
114 -1.9051 2.00000
115 -1.8365 2.00000
116 -1.8060 2.00000
117 -1.7179 2.00000
118 -1.6835 2.00000
119 -1.6581 2.00000
120 -1.6112 2.00000
121 -1.5760 2.00000
122 -1.5289 2.00000
123 -1.4763 2.00000
124 -1.4560 2.00000
125 -1.3865 2.00000
126 -1.3332 2.00000
127 -1.3022 2.00000
128 -1.2556 2.00000
129 -1.2040 2.00000
130 -1.1966 2.00000
131 -1.1226 2.00000
132 -1.0923 2.00000
133 -0.9871 2.00000
134 -0.9229 2.00000
135 -0.9175 2.00000
136 -0.8950 2.00000
137 -0.8698 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 498.71028 498.71028 498.71028
Ewald -4190.74029 -4247.20055 -3772.63383 265.93074 -235.25840 32.43607
Hartree 2542.66367 2488.21412 2876.67328 -77.92203 -185.21442 -41.23658
E(xc) -1661.23724 -1661.39932 -1662.10578 0.20030 -0.10550 -0.25528
Local -3622.48461 -3486.60820 -4365.61218 -146.33170 419.15712 32.22432
n-local -172.34050 -164.69990 -160.18907 19.21892 -0.23610 6.14501
augment 98.18414 97.00388 96.24591 -3.65139 -0.19517 -0.36558
Kinetic 6515.73470 6480.27201 6480.91400 -64.68827 -3.55635 -17.93452
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 8.4901458 4.2923422 -7.9973831 -7.2434426 -5.4088258 11.0134307
in kB 12.9701383 6.5572811 -12.2173596 -11.0655877 -8.2628992 16.8248841
external PRESSURE = 2.4366866 kB Pullay stress = 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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0.542E+02 -.172E+02 0.400E+02 -.545E+02 0.118E+02 -.450E+02 0.502E+00 0.535E+01 0.493E+01 0.150E-02 0.170E-03 -.501E-02
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0.111E+03 -.372E+02 0.679E+01 -.115E+03 0.342E+02 -.103E+02 0.327E+01 0.306E+01 0.357E+01 0.516E-03 -.189E-02 0.375E-02
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0.168E+02 -.158E+02 -.628E+02 -.185E+02 0.174E+02 0.650E+02 -.571E+00 -.280E+00 0.918E+00 -.257E-02 0.261E-02 0.968E-03
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0.442E+02 -.159E+02 0.363E+02 -.506E+02 0.171E+02 -.404E+02 0.610E+01 -.161E+01 0.340E+01 0.933E-03 -.324E-03 0.793E-03
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0.335E+02 0.712E+02 0.830E+01 -.360E+02 -.774E+02 -.906E+01 0.254E+01 0.644E+01 0.728E+00 -.770E-03 0.623E-03 -.784E-03
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0.669E+01 0.170E+02 -.473E+02 -.969E+01 -.193E+02 0.534E+02 0.301E+01 0.231E+01 -.603E+01 -.102E-02 -.442E-03 -.129E-02
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0.312E+02 -.400E+02 0.190E+01 -.344E+02 0.461E+02 -.342E+00 0.319E+01 -.602E+01 -.153E+01 0.829E-03 -.489E-03 -.103E-02
0.243E+02 -.458E+02 -.445E+02 -.260E+02 0.502E+02 0.491E+02 0.164E+01 -.467E+01 -.473E+01 -.714E-03 -.116E-02 0.213E-03
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0.173E+02 -.310E+02 -.261E+02 -.213E+02 0.335E+02 0.284E+02 0.393E+01 -.255E+01 -.218E+01 0.942E-03 -.142E-03 -.744E-03
0.241E+02 -.350E+02 0.286E+02 -.257E+02 0.388E+02 -.318E+02 0.174E+01 -.378E+01 0.330E+01 0.471E-03 -.420E-03 0.969E-03
0.273E+02 -.111E+02 0.295E+02 -.312E+02 0.137E+02 -.321E+02 0.396E+01 -.265E+01 0.263E+01 0.142E-02 -.564E-03 -.380E-03
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0.443E+02 0.153E+01 -.325E+02 -.488E+02 -.332E+01 0.356E+02 0.438E+01 0.175E+01 -.313E+01 0.624E-03 -.617E-03 0.901E-03
0.185E+02 0.312E+02 -.158E+02 -.209E+02 -.356E+02 0.180E+02 0.236E+01 0.445E+01 -.224E+01 0.115E-02 0.282E-03 0.901E-04
0.196E+00 -.451E+02 0.340E+01 -.211E+01 0.499E+02 -.387E+01 0.198E+01 -.483E+01 0.466E+00 0.311E-03 -.101E-03 -.113E-02
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0.224E+01 0.332E+01 0.131E+02 -.318E+01 -.327E+01 -.164E+02 0.900E+00 -.720E-02 0.313E+01 0.763E-03 0.308E-03 -.503E-03
0.161E+02 0.198E+02 -.512E+01 -.179E+02 -.235E+02 0.523E+01 0.163E+01 0.322E+01 -.693E-01 0.108E-03 0.827E-03 -.669E-04
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0.281E+01 0.613E+01 -.877E+01 -.231E+01 -.698E+01 0.844E+01 0.205E+00 -.148E+00 -.211E+00 -.463E-03 0.650E-03 -.182E-03
0.178E+02 -.173E+02 -.191E+02 -.192E+02 0.194E+02 0.198E+02 0.155E+01 -.234E+01 -.704E+00 0.504E-03 -.109E-03 0.305E-03
-.430E+02 0.417E+01 0.232E+02 0.467E+02 -.691E+01 -.258E+02 -.375E+01 0.274E+01 0.257E+01 -.255E-03 -.203E-03 0.112E-02
-.136E+02 -.296E+02 0.777E+01 0.145E+02 0.331E+02 -.831E+01 -.119E+01 -.428E+01 0.673E+00 -.538E-03 -.204E-04 0.459E-03
-.865E+01 0.393E+01 -.196E+02 0.777E+01 -.456E+01 0.203E+02 0.152E+01 0.383E+00 -.998E+00 -.128E-03 0.666E-03 0.204E-04
0.227E+02 -.215E+01 0.926E+01 -.241E+02 0.276E+01 -.942E+01 0.178E+01 -.910E+00 -.806E+00 -.970E-03 0.353E-04 0.521E-03
-.565E+01 0.240E+02 0.183E+01 0.557E+01 -.262E+02 -.379E+00 -.228E+00 -.835E-01 -.231E+01 -.220E-03 0.114E-03 0.824E-03
-----------------------------------------------------------------------------------------------
0.512E+02 -.332E+02 -.194E+02 0.282E-12 -.213E-12 0.123E-12 -.512E+02 0.333E+02 0.194E+02 -.151E-01 -.301E-02 -.796E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.59884 6.52983 8.37807 4.983147 -2.184852 -1.755280
2.76973 0.88454 3.24737 0.039828 -0.241961 -0.380687
2.40789 0.92399 0.52876 -0.112946 -0.375371 0.569848
3.59717 3.16784 9.48570 -0.364150 0.060626 -0.066068
5.25386 4.31705 7.06687 0.698554 -2.610583 0.392527
6.30356 8.13282 1.87436 0.779095 1.161364 0.079454
5.42352 6.40759 6.03740 0.794189 2.400737 -2.608416
4.22047 0.56965 8.42786 -0.075855 -0.099648 -0.122085
4.88028 1.42422 0.79591 -0.108156 0.003951 0.372735
8.64679 7.43923 3.28820 0.194941 -0.104441 0.026033
6.17713 2.36414 8.78732 -0.125984 0.133673 0.093411
5.54243 1.56724 6.39556 -0.269698 -0.319069 -0.072671
0.59129 6.70734 9.15999 -0.104572 -0.096740 -0.173910
1.35899 1.76628 8.51242 0.137407 0.065372 0.098199
2.15154 4.82851 4.70108 -0.074879 0.115199 -0.100624
4.41055 4.70374 3.99775 -0.333829 0.075445 0.128293
8.93682 7.40791 7.49172 0.300814 0.162012 0.051472
1.13008 7.34873 1.35355 0.554452 -0.092579 -0.292636
7.60271 3.14208 6.62599 0.369769 0.189527 -0.064054
9.28116 3.10589 8.65336 0.002639 -0.053511 0.032738
7.13358 5.12972 3.50282 0.186482 0.091505 -0.061642
4.85169 7.98639 4.09005 -0.802255 -0.054911 -0.329382
5.16370 8.88324 6.77967 -0.113570 0.231257 0.069291
9.98003 8.85488 5.16713 0.175385 -0.168142 0.016314
3.57282 8.49958 1.81497 0.561740 0.079297 -0.560495
5.58256 0.05552 2.90583 -0.875240 -0.132899 0.334581
0.86227 6.20155 6.48209 0.050055 -0.177975 -0.296207
0.05616 3.73476 6.17078 0.270927 0.234100 -0.316957
9.80593 5.27417 4.09209 0.141175 -0.094815 0.103820
3.27354 2.77685 4.96955 -0.075586 -0.022675 -0.088201
9.64601 1.04030 0.18858 0.030867 0.022058 0.043068
8.19120 6.01365 7.09574 -0.474087 -0.320218 0.046034
6.18217 6.85704 9.37645 -3.963696 1.247506 -0.967722
3.81339 4.35929 0.49580 -0.112119 0.432434 0.143828
2.75770 7.05783 1.60211 -1.080129 -0.107270 0.205424
7.04382 8.51145 0.35781 -1.134728 -1.761115 0.432083
2.55992 1.30518 4.80247 0.022238 0.387522 0.384930
5.74411 4.27500 3.10900 0.174866 -0.099969 -0.356324
5.41509 1.01285 9.48066 -0.185068 0.970320 -0.421965
0.68623 5.05641 5.32384 -0.277813 -0.230764 0.334695
4.58384 0.25441 6.84254 0.511390 0.249656 0.572751
2.21834 2.28927 9.81924 0.135463 0.225249 -0.312091
9.90607 1.56680 8.79544 -0.134863 0.058182 -0.063548
8.71057 8.84014 4.11118 -0.529872 0.005139 -0.159112
5.88228 1.43606 2.11504 0.136011 0.332293 -0.276445
9.95049 6.93963 0.49940 0.080417 -0.057974 -0.474266
8.96570 3.87698 7.24436 -0.197045 -0.106976 -0.016592
6.11866 2.84879 7.22964 -0.738867 1.138796 0.118826
1.74620 0.62622 2.00389 0.057976 0.714078 -0.345973
5.66627 7.99489 5.47402 0.356371 -0.987185 1.408011
0.33941 9.93025 6.29707 -0.090844 0.185815 0.447594
4.95488 8.72167 2.65387 1.882336 0.364647 -0.303031
0.44298 7.29725 7.62187 -0.286979 0.096147 0.288241
8.61329 5.82076 3.09512 -0.506439 0.033379 -0.095247
8.96212 1.41840 1.71007 -0.243564 0.003607 -0.138196
3.46388 5.97213 10.08130 -1.021865 1.988244 3.459968
8.76338 8.16595 0.32423 -0.717325 -0.094415 0.975424
3.41021 0.15519 5.69661 -0.501020 -0.278904 -0.442832
1.21129 8.80232 7.34637 -0.021207 0.111268 -0.152293
5.84819 2.58099 3.36393 -0.005286 0.053358 0.217830
7.33606 1.65258 1.24268 0.132580 -0.137222 0.196092
0.97506 1.14516 5.44522 0.195442 -0.064428 -0.163954
2.47413 3.98836 1.52823 -0.179955 -0.479717 0.789022
5.46975 4.53432 1.28505 -0.083096 0.179201 0.295623
6.67374 9.89863 9.40692 0.234031 -0.393989 0.036980
8.85931 0.34420 3.23167 0.181282 -0.041345 0.085603
1.37182 3.61859 0.63445 -0.205463 0.035076 0.092346
9.20480 0.46977 7.47144 0.138781 -0.029456 -0.145585
7.26323 8.88032 5.27020 0.015854 0.048913 -0.124772
8.97452 5.54004 1.27360 0.232986 -0.031025 0.059661
5.27638 5.65701 7.08862 -2.275503 1.271560 3.130641
3.29159 4.09070 4.53480 0.376956 -0.265860 0.012928
2.58094 6.17925 9.61064 -0.292410 -0.379460 -0.619174
9.07652 9.06557 0.05649 1.327286 1.433759 -0.546921
3.02461 9.36656 5.58968 0.077642 0.160230 -0.026301
1.78870 9.18924 8.09392 0.030355 0.009716 0.028961
5.40703 2.25368 4.22685 0.009070 -0.018979 0.015590
7.24518 2.18906 0.37641 -0.004066 -0.036070 0.015256
0.50000 2.02506 5.67470 -0.019588 0.057737 0.026704
2.22453 4.71416 2.21676 0.014425 -0.283804 -0.129329
6.61459 9.38834 8.42498 0.009230 0.120287 0.356802
8.00402 0.89433 3.67902 -0.041116 0.003220 0.020070
1.02409 4.42396 10.11439 0.110756 -0.016488 0.051109
8.40947 1.01611 6.94658 -0.000193 -0.008702 0.015030
7.71096 8.87037 6.26931 -0.013159 -0.001337 0.079152
9.39340 4.54362 1.12494 0.047973 0.034965 0.003809
7.62214 0.19411 9.49825 1.067074 1.205631 -0.415972
9.71728 0.74346 3.81111 -0.074390 -0.016255 -0.037495
0.51993 3.28880 1.22532 -0.093433 -0.048864 -0.066783
8.74160 9.74856 7.92640 -0.003579 -0.026187 -0.003576
6.82219 9.89191 5.17886 0.062651 -0.012970 -0.007689
7.99969 5.53374 0.75877 0.020277 0.069087 0.050713
7.82520 6.05196 5.67712 -0.037834 0.036719 -0.197525
1.08431 9.51068 2.02405 -0.144648 -0.506058 0.034040
9.37024 2.75546 2.19018 0.017476 0.130567 0.047141
1.83871 8.08094 3.71036 0.706002 -0.996718 -0.534717
0.73614 1.69750 2.25164 0.138786 -0.180617 -0.043272
6.24913 3.96169 0.76188 -0.017890 0.003351 -0.016799
5.76713 5.61865 1.09308 -0.311932 -0.753921 0.136066
6.89545 5.91504 7.94453 0.632755 -0.245156 -0.297718
5.25366 7.95144 0.03678 0.361395 -0.298567 -0.971443
6.47033 6.78944 0.78061 -0.311806 -2.275628 -0.862787
-----------------------------------------------------------------------------------
total drift: -0.032076 0.028531 -0.007362
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -650.6090310497 eV
energy without entropy= -650.6566577356 energy(sigma->0) = -650.62490661
d Force = 0.4913722E+01[ 0.103E+01, 0.880E+01] d Energy = 0.4394982E+01 0.519E+00
d Force = 0.2888859E+02[-0.296E+01, 0.607E+02] d Ewald = 0.2903307E+02-0.144E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -4.394982 1 .order -4.913722 -8.800528 -1.026916
(g-gl).g = 0.100E+02 g.g = 0.104E+02 gl.gl = 0.696E+02
g(Force) = 0.104E+02 g(Stress)= 0.000E+00 ortho = 0.409E+00
gamma = 0.14366
trial = 0.84110
opt step = 1.06687 (harmonic = 0.95221) maximal distance =0.24147299
next E = -650.736823 (d E = -4.52277)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 1) ---------------------------------------
eigenvalue-minimisations : 4008
total energy-change (2. order) : 0.1123169E+00 (-0.1058273E+02)
number of electron 385.9999990 magnetization
augmentation part 19.1101499 magnetization
free energy = -0.650496716475E+03 energy without entropy= -0.650546420516E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 2) ---------------------------------------
eigenvalue-minimisations : 4596
total energy-change (2. order) :-0.2282210E+00 (-0.3055872E+00)
number of electron 385.9999990 magnetization
augmentation part 19.0878300 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7178
0.7178
free energy = -0.650724937471E+03 energy without entropy= -0.650771479758E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 3) ---------------------------------------
eigenvalue-minimisations : 4668
total energy-change (2. order) : 0.2022687E-01 (-0.2583303E-01)
number of electron 385.9999990 magnetization
augmentation part 19.1046443 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7540
0.8249 0.6830
free energy = -0.650704710601E+03 energy without entropy= -0.650752484459E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 4) ---------------------------------------
eigenvalue-minimisations : 4632
total energy-change (2. order) : 0.8593086E-02 (-0.6206341E-02)
number of electron 385.9999990 magnetization
augmentation part 19.0874082 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0602
1.7001 1.0201 0.4604
free energy = -0.650696117515E+03 energy without entropy= -0.650743285281E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 5) ---------------------------------------
eigenvalue-minimisations : 4614
total energy-change (2. order) : 0.1735274E-02 (-0.1662470E-02)
number of electron 385.9999990 magnetization
augmentation part 19.0849835 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0796
2.0326 0.9100 0.9100 0.4659
free energy = -0.650694382240E+03 energy without entropy= -0.650741640099E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 6) ---------------------------------------
eigenvalue-minimisations : 4596
total energy-change (2. order) :-0.1348183E-03 (-0.3318196E-03)
number of electron 385.9999990 magnetization
augmentation part 19.0868596 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1022
2.2486 1.0806 1.0806 0.4622 0.6391
free energy = -0.650694517059E+03 energy without entropy= -0.650741188662E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 7) ---------------------------------------
eigenvalue-minimisations : 4974
total energy-change (2. order) :-0.3608005E-05 (-0.3920778E-04)
number of electron 385.9999990 magnetization
augmentation part 19.0865343 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1425
2.4107 1.2582 1.2582 0.4633 0.7324 0.7324
free energy = -0.650694520667E+03 energy without entropy= -0.650741148237E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 8) ---------------------------------------
eigenvalue-minimisations : 4830
total energy-change (2. order) : 0.2516992E-04 (-0.9158376E-05)
number of electron 385.9999990 magnetization
augmentation part 19.0872790 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1806
2.5775 1.5632 1.1942 0.9210 0.9210 0.4632 0.6243
free energy = -0.650694495497E+03 energy without entropy= -0.650741158583E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 9) ---------------------------------------
eigenvalue-minimisations : 4434
total energy-change (2. order) : 0.6706130E-05 (-0.4683203E-05)
number of electron 385.9999990 magnetization
augmentation part 19.0872790 magnetization
free energy = -0.650694488791E+03 energy without entropy= -0.650741104628E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.7089 0.6991 0.7672 0.5201
(the norm of the test charge is 1.0000)
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6 -72.3270 7 -72.7819 8 -72.7684 9 -72.5260 10 -72.5097
11 -72.6991 12 -73.0309 13 -72.7240 14 -72.7247 15 -73.2206
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21 -72.5862 22 -73.1184 23 -72.5584 24 -72.4461 25 -73.4784
26 -72.7036 27 -73.1436 28 -73.1554 29 -73.0265 30 -72.8988
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51 -86.2368 52 -87.2126 53 -86.9900 54 -86.7999 55 -86.0242
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61 -64.5609 62 -64.8010 63 -64.8016 64 -49.9052 65 -50.1184
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96 -31.3213 97 -33.0191 98 -34.3471 99 -33.8546 100 -34.3429
101 -31.9231 102 -32.9983
E-fermi : 4.0972 XC(G=0): -9.1836 alpha+bet :-10.0352
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 498.71028 498.71028 498.71028
Ewald -4192.34353 -4240.42690 -3774.74810 250.83556 -233.06966 39.16330
Hartree 2549.85269 2491.81183 2869.91012 -91.03073 -185.02421 -40.39316
E(xc) -1661.18824 -1661.38381 -1662.08778 0.16667 -0.12187 -0.24317
Local -3628.72475 -3496.02461 -4355.26834 -117.55457 416.28490 27.19174
n-local -173.57235 -165.02435 -160.38588 19.55615 -0.03155 6.70383
augment 98.31486 97.06834 96.28459 -3.71553 -0.09744 -0.57526
Kinetic 6516.09906 6480.77987 6479.31106 -65.16203 -3.20554 -20.82569
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 7.1480263 5.5106488 -8.2740346 -6.9044846 -5.2653635 11.0215967
in kB 10.9198231 8.4184511 -12.6399918 -10.5477717 -8.0437362 16.8373591
external PRESSURE = 2.2327608 kB Pullay stress = 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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-----------------------------------------------------------------------------------------------
0.543E+02 -.294E+02 -.158E+02 -.371E-12 0.711E-13 0.462E-12 -.544E+02 0.294E+02 0.158E+02 0.540E-02 -.101E-01 -.444E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.56883 6.48781 8.27748 4.906119 -1.860034 -0.563140
2.77062 0.88678 3.24675 0.035833 -0.347014 -0.462923
2.40875 0.92482 0.52877 -0.156640 -0.482122 0.703180
3.59794 3.17069 9.48432 -0.471227 0.016857 -0.041081
5.24931 4.32632 7.07703 0.999381 -3.637469 0.247887
6.32552 8.15335 1.90194 0.486280 1.013705 -0.347903
5.41777 6.41062 6.05091 1.239119 3.063357 -3.844580
4.22252 0.56973 8.42909 -0.141358 -0.128041 -0.176926
4.88072 1.42473 0.79440 -0.145428 -0.002793 0.514380
8.64536 7.43965 3.28804 0.272720 -0.153507 0.034063
6.17635 2.36560 8.78778 -0.139748 0.141293 0.108816
5.54248 1.56840 6.39546 -0.336198 -0.430532 -0.089078
0.58971 6.70719 9.15752 -0.101068 -0.126268 -0.183979
1.35826 1.76671 8.51177 0.189393 0.074494 0.137045
2.15181 4.82756 4.70128 -0.100568 0.166103 -0.135036
4.41115 4.70426 3.99791 -0.426354 0.085024 0.151793
8.93479 7.40774 7.49232 0.412743 0.205028 0.046288
1.14012 7.34592 1.34149 0.405199 -0.031241 -0.122300
7.60047 3.14293 6.62558 0.535482 0.224227 -0.071943
9.28077 3.10597 8.65354 0.008449 -0.055029 0.032219
7.13307 5.13023 3.50271 0.236312 0.103016 -0.078239
4.85440 7.98507 4.09353 -1.066790 -0.045536 -0.529097
5.16225 8.88243 6.78253 -0.111712 0.301214 0.037012
9.97718 8.85562 5.16903 0.277448 -0.228171 -0.012469
3.57579 8.48600 1.80030 0.857638 0.630931 -0.371667
5.58240 0.05763 2.90662 -1.090558 -0.232502 0.405600
0.86134 6.20091 6.48338 0.071152 -0.218484 -0.404799
0.05515 3.73548 6.17137 0.352977 0.280314 -0.401879
9.80373 5.27280 4.09278 0.222070 -0.092870 0.118910
3.27425 2.77620 4.97028 -0.109891 -0.008694 -0.129273
9.64504 1.04039 0.18826 0.056450 0.030673 0.057839
8.19945 6.01205 7.09100 -0.703060 -0.332788 0.124993
6.21451 6.85411 9.37358 -4.135211 1.248647 -0.848912
3.81050 4.35406 0.50018 -0.058214 0.706720 0.068740
2.75076 7.07821 1.63498 -1.420349 -0.768959 -0.281990
7.04511 8.53574 0.37159 -0.981134 -1.888635 0.498275
2.55998 1.30375 4.80078 0.026470 0.507856 0.510616
5.74319 4.27505 3.11009 0.232509 -0.128772 -0.444874
5.41308 1.01446 9.48252 -0.220128 1.196939 -0.577959
0.68833 5.05954 5.32078 -0.380224 -0.342529 0.476288
4.58184 0.25240 6.84145 0.682790 0.358898 0.743166
2.21745 2.28901 9.82077 0.182698 0.274940 -0.420388
9.90662 1.56690 8.79523 -0.179504 0.062444 -0.070510
8.71383 8.83925 4.11119 -0.732869 0.030726 -0.203686
5.88101 1.43628 2.11686 0.200393 0.417980 -0.400163
9.95629 6.93661 0.50161 0.001308 0.030837 -0.612025
8.96668 3.87698 7.24424 -0.271078 -0.165591 -0.013268
6.12049 2.84706 7.22994 -0.969150 1.440456 0.147621
1.74474 0.61964 2.00575 0.108245 1.023450 -0.462216
5.66347 8.00022 5.47281 0.530208 -1.350106 1.823435
0.34081 9.92922 6.29461 -0.137531 0.252301 0.615746
4.93605 8.72590 2.66319 2.647979 0.443048 -0.510623
0.44509 7.29695 7.61937 -0.385752 0.137693 0.429757
8.61600 5.82064 3.09508 -0.679338 0.057852 -0.121015
8.96513 1.41940 1.71171 -0.362331 -0.029332 -0.206470
3.43423 5.98648 10.13240 -1.059037 1.995671 2.885608
8.78367 8.17581 0.33029 -1.259560 -0.385978 1.119137
3.41050 0.15549 5.69794 -0.637019 -0.352651 -0.588943
1.21070 8.80251 7.34740 -0.015479 0.136024 -0.212771
5.84859 2.58028 3.36360 -0.014108 0.090524 0.277841
7.33643 1.65185 1.24251 0.151672 -0.153186 0.248900
0.97477 1.14516 5.44575 0.249800 -0.075445 -0.216351
2.47117 3.98088 1.53165 -0.160146 -0.453783 0.900724
5.46547 4.52785 1.28537 -0.000054 0.331732 0.364620
6.67762 9.92279 9.39945 0.197223 -1.070979 0.160147
8.85824 0.34428 3.23137 0.249566 -0.051277 0.113018
1.37191 3.61779 0.63469 -0.268189 0.050133 0.105075
9.20471 0.46976 7.47182 0.174989 -0.032732 -0.189960
7.26412 8.87995 5.27066 -0.003075 0.070339 -0.165167
8.97461 5.54023 1.27314 0.285800 -0.045973 0.084760
5.28201 5.65500 7.08312 -2.947995 1.438669 3.822466
3.29022 4.09146 4.53382 0.502763 -0.353207 0.045834
2.56931 6.17525 9.59066 0.243536 -0.398116 -0.088563
9.08453 9.06886 0.05529 1.486679 1.763527 -0.686731
3.02417 9.36610 5.58757 0.102749 0.206404 0.010062
1.78867 9.18956 8.09407 0.037824 0.005856 0.034151
5.40685 2.25388 4.22620 0.012970 -0.027383 0.036731
7.24526 2.18892 0.37620 -0.007064 -0.042909 0.024027
0.50000 2.02534 5.67487 -0.023336 0.063595 0.029406
2.22530 4.71374 2.21685 0.007532 -0.344245 -0.176136
6.61441 9.38788 8.42918 0.018060 0.183239 0.375140
8.00370 0.89451 3.67918 -0.045310 0.000699 0.023041
1.02452 4.42444 10.11441 0.132313 -0.029286 0.067396
8.40940 1.01599 6.94657 0.001071 -0.008294 0.018670
7.71121 8.87054 6.26953 -0.021632 -0.003769 0.093682
9.39430 4.54349 1.12511 0.038331 0.047140 0.000705
7.62615 0.20187 9.49425 1.276696 1.323266 -0.422777
9.71755 0.74313 3.81076 -0.099353 -0.013350 -0.039792
0.51991 3.28858 1.22524 -0.116578 -0.056853 -0.080962
8.74159 9.74881 7.92631 -0.003987 -0.038311 -0.001651
6.82200 9.89141 5.17872 0.083569 -0.004085 -0.006512
7.99944 5.53395 0.75938 0.032933 0.075277 0.050590
7.82424 6.05248 5.67690 -0.029063 0.032044 -0.238534
1.08397 9.50963 2.02413 -0.179695 -0.622378 0.041336
9.36948 2.75561 2.18990 0.037131 0.165035 0.065824
1.84434 8.07389 3.70872 0.768016 -1.082769 -0.639885
0.73641 1.69860 2.25139 0.166932 -0.246730 -0.047890
6.24998 3.96212 0.76162 -0.042391 -0.003191 -0.012315
5.76823 5.62080 1.09330 -0.431532 -1.000976 0.179534
6.89095 5.91283 7.94736 0.808272 -0.261032 -0.390549
5.25282 7.96036 0.02939 0.440661 -0.443874 -0.957840
6.46636 6.73163 0.77683 -0.306440 -1.816413 -0.908349
-----------------------------------------------------------------------------------
total drift: -0.024373 -0.004371 0.000766
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -650.6944887907 eV
energy without entropy= -650.7411046276 energy(sigma->0) = -650.71002740
d Force = 0.8708525E-01[-0.101E+00, 0.276E+00] d Energy = 0.8545774E-01 0.163E-02
d Force =-0.3044640E+01[-0.529E+01,-0.794E+00] d Ewald =-0.3056161E+01 0.115E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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----------------------------------------- Iteration 8( 1) ---------------------------------------
eigenvalue-minimisations : 3936
total energy-change (2. order) : 0.2135793E+01 (-0.9484529E+02)
number of electron 386.0000052 magnetization
augmentation part 19.1839800 magnetization
free energy = -0.648558702155E+03 energy without entropy= -0.648579101636E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 2) ---------------------------------------
eigenvalue-minimisations : 4596
total energy-change (2. order) :-0.4239690E+01 (-0.4799383E+01)
number of electron 386.0000053 magnetization
augmentation part 19.2973098 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7498
0.7498
free energy = -0.652798391955E+03 energy without entropy= -0.652814019977E+03
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----------------------------------------- Iteration 8( 3) ---------------------------------------