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 2025.07.03 22:27:26
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = strcuture opt. SiCO V0-Si33C6O61H25
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 = 0.77 1.11 0.32 0.73
NPAR = 4
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
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 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 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
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
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 = 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 = 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
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
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (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 H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 4 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: strcuture opt. SiCO V0-Si33C6O61H25
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 0.657 0.896 0.144- 41 1.09 40 1.09 8 1.85 7 1.87
2 0.398 0.385 0.267- 42 1.09 43 1.10 12 1.89 26 1.90
3 0.139 0.305 0.243- 44 1.09 45 1.09 12 1.83 11 1.84
4 0.228 0.061 0.161- 46 1.09 47 1.09 14 1.91 13 1.94
5 0.464 0.515 0.827- 48 1.08 49 1.09 16 1.89 15 1.90
6 0.994 0.595 0.938- 51 1.09 50 1.09 18 1.86 17 1.90
7 0.781 0.790 0.162- 52 1.43 119 1.84 69 1.85 1 1.87
8 0.719 0.034 0.085- 68 1.81 92 1.82 1 1.85 77 1.93
9 0.602 0.422 0.064- 89 1.79 67 1.83 79 1.84 116 1.86
10 0.457 0.033 0.380- 80 1.83 115 1.84 112 1.88 105 1.90
11 0.033 0.226 0.337- 3 1.84 109 1.84 91 1.85 72 1.85
12 0.265 0.318 0.342- 59 1.42 3 1.83 100 1.84 2 1.89
13 0.131 0.029 0.025- 102 1.78 120 1.79 101 1.89 4 1.94 37 2.65
14 0.225 0.924 0.257- 56 1.43 70 1.87 112 1.90 4 1.91
15 0.600 0.544 0.735- 113 1.80 84 1.86 5 1.90 114 1.91
16 0.456 0.607 0.965- 90 1.81 118 1.84 116 1.86 5 1.89
17 0.976 0.672 0.791- 82 1.78 125 1.86 93 1.89 6 1.90
18 0.130 0.506 0.925- 95 1.85 6 1.86 65 1.88 33 2.30
19 0.144 0.257 0.839- 57 1.43 66 1.72 65 1.74 102 1.81
20 0.661 0.216 0.912- 108 1.82 68 1.84 67 1.84 124 1.86
21 0.098 0.839 0.482- 110 1.84 70 1.87 87 1.90 103 1.90
22 0.905 0.455 0.350- 71 1.84 76 1.85 75 1.86 72 1.88
23 0.488 0.979 0.747- 64 1.57 74 1.79 73 1.81 78 1.82 88 1.85
24 0.715 0.628 0.417- 53 1.43 107 1.84 75 1.84 111 1.87
25 0.730 0.910 0.841- 78 1.82 122 1.86 77 1.89 106 1.90 85 2.04
26 0.522 0.272 0.276- 79 1.82 115 1.86 83 1.90 2 1.90
27 0.004 0.916 0.709- 82 1.78 81 1.80 110 1.82 85 1.88
28 0.531 0.361 0.541- 117 1.78 97 1.78 84 1.84 83 1.86
29 0.881 0.154 0.774- 61 1.40 86 1.82 85 1.84 124 1.86
30 0.314 0.796 0.631- 98 1.81 87 1.81 88 1.83 94 1.90
31 0.714 0.638 0.971- 90 1.79 119 1.82 89 1.82 114 1.84 122 1.84
32 0.934 0.012 0.201- 92 1.76 120 1.81 91 1.82 69 1.85
33 0.198 0.578 0.748- 93 1.81 94 1.85 99 1.91 18 2.30
34 0.233 0.690 0.086- 55 1.43 118 1.79 104 1.80 95 1.83
35 0.474 0.626 0.506- 111 1.82 97 1.83 98 1.85 113 1.88
36 0.307 0.348 0.671- 99 1.76 66 1.78 121 1.80 117 1.82
37 0.224 0.003 0.812- 102 1.67 74 1.76 81 1.82 101 1.90 13 2.65
38 0.107 0.641 0.297- 104 1.80 96 1.83 103 1.87 71 1.87
39 0.700 0.071 0.613- 73 1.77 86 1.82 123 1.86 106 1.86
40 0.616 0.912 0.230- 1 1.09
41 0.592 0.860 0.084- 1 1.09
42 0.423 0.466 0.311- 2 1.09
43 0.378 0.402 0.175- 2 1.10
44 0.105 0.391 0.218- 3 1.09
45 0.161 0.253 0.165- 3 1.09
46 0.193 0.136 0.210- 4 1.09
47 0.318 0.080 0.133- 4 1.09
48 0.459 0.423 0.850- 5 1.08
49 0.388 0.538 0.774- 5 1.09
50 0.919 0.538 0.955- 6 1.09
51 0.003 0.659 0.008- 6 1.09
52 0.741 0.690 0.226- 7 1.43
53 0.712 0.560 0.523- 24 1.43
54 0.064 0.771 0.137- 96 1.06
55 0.327 0.762 0.127- 34 1.43
56 0.225 0.825 0.179- 14 1.43
57 0.088 0.256 0.726- 19 1.43
58 0.316 0.135 0.497- 80 1.05
59 0.296 0.203 0.381- 12 1.42
60 0.117 0.163 0.520- 109 1.05
61 0.997 0.192 0.754- 29 1.40
62 0.885 0.565 0.530- 76 1.05
63 0.879 0.731 0.502- 107 1.06
64 0.533 0.098 0.799- 108 1.04 23 1.57
65 0.071 0.352 0.934- 19 1.74 18 1.88
66 0.284 0.311 0.821- 19 1.72 36 1.78
67 0.605 0.367 0.913- 9 1.83 20 1.84
68 0.605 0.136 0.040- 8 1.81 20 1.84
69 0.905 0.857 0.244- 32 1.85 7 1.85
70 0.084 0.921 0.341- 21 1.87 14 1.87
71 0.035 0.496 0.263- 22 1.84 38 1.87
72 0.885 0.293 0.327- 11 1.85 22 1.88
73 0.553 0.093 0.657- 108 1.64 39 1.77 23 1.81
74 0.366 0.062 0.801- 37 1.76 23 1.79
75 0.773 0.535 0.298- 24 1.84 22 1.86
76 0.931 0.488 0.507- 62 1.05 22 1.85
77 0.817 0.999 0.951- 25 1.89 8 1.93
78 0.577 0.941 0.875- 23 1.82 25 1.82
79 0.631 0.297 0.163- 26 1.82 9 1.84
80 0.407 0.123 0.504- 58 1.05 10 1.83
81 0.132 0.005 0.680- 27 1.80 37 1.82
82 0.053 0.807 0.810- 17 1.78 27 1.78
83 0.603 0.273 0.423- 28 1.86 26 1.90
84 0.643 0.416 0.643- 28 1.84 15 1.86
85 0.877 0.993 0.781- 29 1.84 27 1.88 25 2.04
86 0.786 0.199 0.654- 29 1.82 39 1.82
87 0.220 0.910 0.573- 30 1.81 21 1.90
88 0.464 0.845 0.658- 30 1.83 23 1.85
89 0.722 0.522 0.081- 9 1.79 31 1.82
90 0.575 0.712 0.975- 31 1.79 16 1.81
91 0.045 0.068 0.301- 32 1.82 11 1.85
92 0.803 0.096 0.205- 32 1.76 8 1.82
93 0.059 0.590 0.672- 33 1.81 17 1.89
94 0.248 0.731 0.770- 33 1.85 30 1.90
95 0.233 0.534 0.047- 34 1.83 18 1.85
96 0.027 0.759 0.221- 54 1.06 38 1.83
97 0.441 0.472 0.475- 28 1.78 35 1.83
98 0.326 0.691 0.513- 30 1.81 35 1.85
99 0.325 0.501 0.668- 36 1.76 33 1.91
100 0.213 0.403 0.469- 121 1.50 12 1.84
101 0.190 0.900 0.939- 13 1.89 37 1.90
102 0.163 0.109 0.893- 37 1.67 13 1.78 19 1.81
103 0.124 0.677 0.456- 38 1.87 21 1.90
104 0.251 0.631 0.231- 34 1.80 38 1.80
105 0.609 0.969 0.412- 123 1.49 10 1.90
106 0.769 0.939 0.681- 39 1.86 25 1.90
107 0.814 0.754 0.440- 63 1.06 24 1.84
108 0.611 0.142 0.780- 64 1.04 73 1.64 20 1.82
109 0.084 0.244 0.489- 60 1.05 121 1.74 11 1.84
110 0.962 0.853 0.568- 27 1.82 21 1.84
111 0.563 0.680 0.384- 35 1.82 24 1.87
112 0.354 0.905 0.361- 10 1.88 14 1.90
113 0.562 0.666 0.641- 15 1.80 35 1.88
114 0.739 0.580 0.822- 31 1.84 15 1.91
115 0.460 0.123 0.246- 10 1.84 26 1.86
116 0.464 0.503 0.091- 16 1.86 9 1.86
117 0.436 0.266 0.620- 28 1.78 36 1.82
118 0.321 0.695 0.955- 34 1.79 16 1.84
119 0.827 0.743 0.014- 31 1.82 7 1.84
120 0.976 0.015 0.048- 13 1.79 32 1.81
121 0.188 0.322 0.570- 100 1.50 109 1.74 36 1.80
122 0.760 0.752 0.865- 125 1.50 31 1.84 25 1.86
123 0.696 0.059 0.450- 105 1.49 39 1.86
124 0.825 0.216 0.914- 29 1.86 20 1.86
125 0.818 0.701 0.758- 122 1.50 17 1.86
LATTYP: Found a simple cubic cell.
ALAT = 11.3779099400
Lattice vectors:
A1 = ( 11.3779099400, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 11.3779099400, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 11.3779099400)
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 : 1472.9482
direct lattice vectors reciprocal lattice vectors
11.377909940 0.000000000 0.000000000 0.087889604 0.000000000 0.000000000
0.000000000 11.377909940 0.000000000 0.000000000 0.087889604 0.000000000
0.000000000 0.000000000 11.377909940 0.000000000 0.000000000 0.087889604
length of vectors
11.377909940 11.377909940 11.377909940 0.087889604 0.087889604 0.087889604
position of ions in fractional coordinates (direct lattice)
0.656627040 0.895882620 0.144130230
0.398052880 0.384545800 0.267436430
0.138827460 0.304575580 0.242895330
0.228102290 0.061318300 0.160880340
0.464003930 0.515282080 0.826915360
0.993937860 0.594805520 0.938056050
0.781147860 0.790259560 0.161662320
0.718784770 0.033999120 0.084607030
0.602457230 0.421534060 0.064188740
0.457401690 0.032952620 0.379783310
0.033138390 0.225996160 0.336728570
0.265486430 0.317747500 0.341677570
0.131440980 0.029420200 0.024613880
0.224829200 0.923576520 0.256876630
0.600307880 0.544096870 0.734545530
0.455909410 0.606792010 0.964837740
0.975892530 0.672453450 0.790914960
0.129851320 0.505706820 0.924940590
0.144409790 0.257447590 0.838821740
0.661296660 0.216151920 0.911736110
0.098406820 0.839387730 0.482474070
0.904585720 0.455243480 0.350106240
0.488276910 0.978805300 0.746874450
0.715323640 0.628404960 0.417403290
0.730114730 0.910261150 0.841296480
0.521789200 0.272212460 0.276407250
0.004237450 0.916168190 0.708629470
0.530726740 0.361029600 0.540699740
0.881319930 0.153765740 0.774187500
0.313523590 0.795909480 0.631446760
0.714401520 0.637699420 0.970886110
0.933592260 0.011522490 0.201192600
0.198261470 0.577554980 0.748485870
0.232501730 0.690019150 0.085749370
0.474495580 0.626040090 0.506246130
0.307265330 0.347952940 0.670724600
0.223706760 0.003162080 0.811981590
0.106575840 0.640528020 0.296746720
0.700428260 0.070729740 0.612739440
0.616228040 0.912423590 0.229635430
0.591881180 0.860108660 0.083813940
0.423406540 0.465657620 0.310968970
0.377642640 0.402178870 0.174884040
0.105278310 0.390569650 0.218170690
0.160691570 0.252911130 0.165131080
0.192678040 0.135647940 0.209682180
0.318017730 0.080261110 0.133361140
0.458937750 0.423255720 0.849687640
0.387582920 0.538199550 0.774108330
0.918560530 0.537878290 0.954701400
0.003164040 0.658926060 0.008095180
0.740829880 0.689775870 0.225725170
0.711918500 0.560347220 0.523422360
0.064060040 0.771310750 0.137078650
0.326758140 0.761636930 0.127111650
0.224736450 0.825078510 0.179391730
0.087822790 0.256396690 0.726489470
0.315674860 0.135333820 0.496706070
0.296436430 0.202997820 0.380718030
0.116613990 0.163414740 0.520368180
0.996609530 0.192383570 0.753996430
0.885210810 0.565167820 0.530237800
0.879269200 0.730586430 0.502132510
0.532930280 0.098280230 0.798990400
0.070829020 0.351707970 0.934458230
0.284436080 0.310847480 0.820719280
0.604502750 0.367347250 0.912763580
0.605237010 0.136493150 0.040404380
0.904636640 0.857329040 0.244123360
0.083766560 0.920578980 0.340825390
0.034818410 0.496154200 0.263153350
0.884846630 0.292628330 0.327169030
0.553255220 0.093353610 0.657373510
0.366098250 0.061833940 0.801352520
0.772550110 0.535460770 0.297585700
0.930699520 0.488015260 0.506819840
0.816887350 0.999382520 0.951060530
0.576531100 0.940774870 0.874870220
0.631472420 0.297008580 0.162879180
0.407121540 0.123000850 0.503536870
0.132326320 0.005019890 0.680362440
0.053492340 0.806968060 0.809610990
0.602507720 0.273255960 0.422532570
0.643448470 0.416305880 0.642568390
0.877415990 0.992590660 0.781483780
0.786187480 0.199444970 0.654468390
0.219551080 0.910186090 0.572560770
0.464245170 0.844928860 0.657679160
0.722367900 0.521553790 0.080976840
0.575315920 0.711632530 0.975044410
0.045333640 0.068315500 0.300570380
0.803444020 0.095845150 0.205027840
0.058711930 0.589763060 0.672417080
0.247942740 0.731219360 0.770363710
0.233075140 0.533543660 0.046915030
0.026907660 0.758746660 0.221348110
0.441344930 0.471691700 0.475470530
0.325565090 0.690815470 0.513016420
0.324671630 0.501292230 0.668479540
0.212842300 0.402805820 0.468950070
0.190289460 0.899857540 0.938916720
0.162705400 0.108710290 0.893479220
0.123934870 0.676678870 0.455906630
0.250697720 0.630801420 0.231199390
0.608573050 0.969450330 0.412352660
0.769254340 0.939040530 0.681476720
0.814310860 0.753942490 0.440079310
0.610948530 0.141900530 0.779799300
0.084100070 0.243948790 0.489150980
0.961857850 0.852531690 0.567946980
0.563202790 0.680016200 0.384059460
0.354081350 0.905378580 0.361486880
0.562061040 0.665920030 0.641081240
0.739261940 0.580111500 0.822047710
0.460170510 0.123496090 0.246328780
0.463543490 0.503246640 0.090595360
0.435526020 0.265920000 0.620314740
0.320560770 0.694664680 0.954958370
0.826600570 0.743043750 0.014095450
0.976262900 0.015131280 0.047809850
0.188012580 0.321839520 0.570223170
0.760276000 0.751785370 0.865343490
0.696476100 0.059098310 0.449652120
0.824586660 0.216354480 0.913925890
0.818402770 0.700602730 0.758493770
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
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
----------------------------------------------------------------------------------------
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)
0.043944802 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.043944802 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.043944802 0.000000000 0.000000000 0.500000000
Length of vectors
0.043944802 0.043944802 0.043944802
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
0.043945 0.000000 0.000000 1.000000
0.000000 0.043945 0.000000 1.000000
0.000000 0.000000 0.043945 1.000000
0.043945 0.043945 0.000000 1.000000
0.000000 0.043945 0.043945 1.000000
0.043945 0.000000 0.043945 1.000000
0.043945 0.043945 0.043945 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 336
number of dos NEDOS = 301 number of ions NIONS = 125
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 175616
max r-space proj IRMAX = 1364 max aug-charges IRDMAX= 4185
dimension x,y,z NGX = 56 NGY = 56 NGZ = 56
dimension x,y,z NGXF= 112 NGYF= 112 NGZF= 112
support grid NGXF= 112 NGYF= 112 NGZF= 112
ions per type = 6 33 25 61
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 = strcuture opt. SiCO V0-Si33C6O61H25
POSCAR = strcuture opt. SiCO V0-Si33C6O61H25
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. 18.55 18.55 18.55*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
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= -0.296E-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 = 12.01 28.09 1.00 16.00
Ionic Valenz
ZVAL = 4.00 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 1.11 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 547.0000 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 = 0.74E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 11.78 79.52
Fermi-wavevector in a.u.,A,eV,Ry = 1.176724 2.223687 18.839721 1.384680
Thomas-Fermi vector in A = 2.313083
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 62
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 : 1472.95
direct lattice vectors reciprocal lattice vectors
11.377909940 0.000000000 0.000000000 0.087889604 0.000000000 0.000000000
0.000000000 11.377909940 0.000000000 0.000000000 0.087889604 0.000000000
0.000000000 0.000000000 11.377909940 0.000000000 0.000000000 0.087889604
length of vectors
11.377909940 11.377909940 11.377909940 0.087889604 0.087889604 0.087889604
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.04394480 0.00000000 0.00000000 0.125
0.00000000 0.04394480 0.00000000 0.125
0.00000000 0.00000000 0.04394480 0.125
0.04394480 0.04394480 0.00000000 0.125
0.00000000 0.04394480 0.04394480 0.125
0.04394480 0.00000000 0.04394480 0.125
0.04394480 0.04394480 0.04394480 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)
0.65662704 0.89588262 0.14413023
0.39805288 0.38454580 0.26743643
0.13882746 0.30457558 0.24289533
0.22810229 0.06131830 0.16088034
0.46400393 0.51528208 0.82691536
0.99393786 0.59480552 0.93805605
0.78114786 0.79025956 0.16166232
0.71878477 0.03399912 0.08460703
0.60245723 0.42153406 0.06418874
0.45740169 0.03295262 0.37978331
0.03313839 0.22599616 0.33672857
0.26548643 0.31774750 0.34167757
0.13144098 0.02942020 0.02461388
0.22482920 0.92357652 0.25687663
0.60030788 0.54409687 0.73454553
0.45590941 0.60679201 0.96483774
0.97589253 0.67245345 0.79091496
0.12985132 0.50570682 0.92494059
0.14440979 0.25744759 0.83882174
0.66129666 0.21615192 0.91173611
0.09840682 0.83938773 0.48247407
0.90458572 0.45524348 0.35010624
0.48827691 0.97880530 0.74687445
0.71532364 0.62840496 0.41740329
0.73011473 0.91026115 0.84129648
0.52178920 0.27221246 0.27640725
0.00423745 0.91616819 0.70862947
0.53072674 0.36102960 0.54069974
0.88131993 0.15376574 0.77418750
0.31352359 0.79590948 0.63144676
0.71440152 0.63769942 0.97088611
0.93359226 0.01152249 0.20119260
0.19826147 0.57755498 0.74848587
0.23250173 0.69001915 0.08574937
0.47449558 0.62604009 0.50624613
0.30726533 0.34795294 0.67072460
0.22370676 0.00316208 0.81198159
0.10657584 0.64052802 0.29674672
0.70042826 0.07072974 0.61273944
0.61622804 0.91242359 0.22963543
0.59188118 0.86010866 0.08381394
0.42340654 0.46565762 0.31096897
0.37764264 0.40217887 0.17488404
0.10527831 0.39056965 0.21817069
0.16069157 0.25291113 0.16513108
0.19267804 0.13564794 0.20968218
0.31801773 0.08026111 0.13336114
0.45893775 0.42325572 0.84968764
0.38758292 0.53819955 0.77410833
0.91856053 0.53787829 0.95470140
0.00316404 0.65892606 0.00809518
0.74082988 0.68977587 0.22572517
0.71191850 0.56034722 0.52342236
0.06406004 0.77131075 0.13707865
0.32675814 0.76163693 0.12711165
0.22473645 0.82507851 0.17939173
0.08782279 0.25639669 0.72648947
0.31567486 0.13533382 0.49670607
0.29643643 0.20299782 0.38071803
0.11661399 0.16341474 0.52036818
0.99660953 0.19238357 0.75399643
0.88521081 0.56516782 0.53023780
0.87926920 0.73058643 0.50213251
0.53293028 0.09828023 0.79899040
0.07082902 0.35170797 0.93445823
0.28443608 0.31084748 0.82071928
0.60450275 0.36734725 0.91276358
0.60523701 0.13649315 0.04040438
0.90463664 0.85732904 0.24412336
0.08376656 0.92057898 0.34082539
0.03481841 0.49615420 0.26315335
0.88484663 0.29262833 0.32716903
0.55325522 0.09335361 0.65737351
0.36609825 0.06183394 0.80135252
0.77255011 0.53546077 0.29758570
0.93069952 0.48801526 0.50681984
0.81688735 0.99938252 0.95106053
0.57653110 0.94077487 0.87487022
0.63147242 0.29700858 0.16287918
0.40712154 0.12300085 0.50353687
0.13232632 0.00501989 0.68036244
0.05349234 0.80696806 0.80961099
0.60250772 0.27325596 0.42253257
0.64344847 0.41630588 0.64256839
0.87741599 0.99259066 0.78148378
0.78618748 0.19944497 0.65446839
0.21955108 0.91018609 0.57256077
0.46424517 0.84492886 0.65767916
0.72236790 0.52155379 0.08097684
0.57531592 0.71163253 0.97504441
0.04533364 0.06831550 0.30057038
0.80344402 0.09584515 0.20502784
0.05871193 0.58976306 0.67241708
0.24794274 0.73121936 0.77036371
0.23307514 0.53354366 0.04691503
0.02690766 0.75874666 0.22134811
0.44134493 0.47169170 0.47547053
0.32556509 0.69081547 0.51301642
0.32467163 0.50129223 0.66847954
0.21284230 0.40280582 0.46895007
0.19028946 0.89985754 0.93891672
0.16270540 0.10871029 0.89347922
0.12393487 0.67667887 0.45590663
0.25069772 0.63080142 0.23119939
0.60857305 0.96945033 0.41235266
0.76925434 0.93904053 0.68147672
0.81431086 0.75394249 0.44007931
0.61094853 0.14190053 0.77979930
0.08410007 0.24394879 0.48915098
0.96185785 0.85253169 0.56794698
0.56320279 0.68001620 0.38405946
0.35408135 0.90537858 0.36148688
0.56206104 0.66592003 0.64108124
0.73926194 0.58011150 0.82204771
0.46017051 0.12349609 0.24632878
0.46354349 0.50324664 0.09059536
0.43552602 0.26592000 0.62031474
0.32056077 0.69466468 0.95495837
0.82660057 0.74304375 0.01409545
0.97626290 0.01513128 0.04780985
0.18801258 0.32183952 0.57022317
0.76027600 0.75178537 0.86534349
0.69647610 0.05909831 0.44965212
0.82458666 0.21635448 0.91392589
0.81840277 0.70060273 0.75849377
position of ions in cartesian coordinates (Angst):
7.47104333 10.19327177 1.63990078
4.52900982 4.37532748 3.04286762
1.57956634 3.46543352 2.76364119
2.59532731 0.69767410 1.83048202
5.27939493 5.86283310 9.40856849
11.30893546 6.76764364 10.67311726
8.88783000 8.99150210 1.83937932
8.17826838 0.38683893 0.96265117
6.85470411 4.79617657 0.73033370
5.20427524 0.37493194 4.32114030
0.37704562 2.57136396 3.83126734
3.02068069 3.61530244 3.88757662
1.49552363 0.33474039 0.28005451
2.55808639 10.50837047 2.92271916
6.83024899 6.19068519 8.35759289
5.18729621 6.90402484 10.97783691
11.10361732 7.65111479 8.99895919
1.47743662 5.75388665 10.52389073
1.64308159 2.92921549 9.54403821
7.52417384 2.45935708 10.37365135
1.11966394 9.55047800 5.48954652
10.29229486 5.17971932 3.98347727
5.55557071 11.13675855 8.49787023
8.13888795 7.14993504 4.74917704
8.30717964 10.35686939 9.57219558
5.93687053 3.09720885 3.14493680
0.04821332 10.42407916 8.06272229
6.03856105 4.10776227 6.15203295
10.02757879 1.74953274 8.80863565
3.56724317 9.05578638 7.18454437
8.12839616 7.25568657 11.04665472
10.62232865 0.13110185 2.28915128
2.25580115 6.57136855 8.51620482
2.64538374 7.85097575 0.97564861
5.39876798 7.12302776 5.76002287
3.49603725 3.95897721 7.63144409
2.54531537 0.03597786 9.23865340
1.21261031 7.28787013 3.37635746
7.96940966 0.80475661 6.97169417
7.01138714 10.38147343 2.61277124
6.73437076 9.78623887 0.95362746
4.81748148 5.29821046 3.53817693
4.29678395 4.57595496 1.98981486
1.19784713 4.44386630 2.48232646
1.82833421 2.87760006 1.87884656
2.19227339 1.54339004 2.38574496
3.61837709 0.91320368 1.51737104
5.22175239 4.81576546 9.66766945
4.40988356 6.12358601 8.80773486
10.45129898 6.11993074 10.86250655
0.03600016 7.49720137 0.09210623
8.42909566 7.84820773 2.56828066
8.10014458 6.37558020 5.95545247
0.72886937 8.77590425 1.55966853
3.71782469 8.66583640 1.44626491
2.55703109 9.38766898 2.04110295
0.99923980 2.91725845 8.26593176
3.59172013 1.53981602 5.65147693
3.37282700 2.30969091 4.33177546
1.32682348 1.85931819 5.92070229
11.33933348 2.18892293 8.57890348
10.07184887 6.43042856 6.03299794
10.00424577 8.31254660 5.71321848
6.06363273 1.11822361 9.09084081
0.80588621 4.00170161 10.63218158
3.23628810 3.53679463 9.33807005
6.87797785 4.17964393 10.38534181
6.88633219 1.55300677 0.45971740
10.29287422 9.75461261 2.77761360
0.95308838 10.47426473 3.87788059
0.39616073 5.64519780 2.99413512
10.06770527 3.32949878 3.72249976
6.29488807 1.06216897 7.47953659
4.16543292 0.70354100 9.11771680
8.79000558 6.09242442 3.38590329
10.58941532 5.55259368 5.76655050
9.29447070 11.37088431 10.82108106
6.55971893 10.70405174 9.95419457
7.18483632 3.37933687 1.85322464
4.63219222 1.39949259 5.72919716
1.50559695 0.05711586 7.74110257
0.60863103 9.18160991 9.21168093
6.85527858 3.10908170 4.80753753
7.32109874 4.73669081 7.31108527
9.98316011 11.29360714 8.89165207
8.94517034 2.26926691 7.44648240
2.49803242 10.35601536 6.51454488
5.28213973 9.61352447 7.48301425
8.21903691 5.93419205 0.92134719
6.54589272 8.09689084 11.09396748
0.51580207 0.77728761 3.41986271
9.14151370 1.09051748 2.33278830
0.66801905 6.71027098 7.65070098
2.82107017 8.31974802 8.76512891
2.65190795 6.07061171 0.53379499
0.30615293 8.63295116 2.51847886
5.02158287 5.36686568 5.40986087
3.70425027 7.86003620 5.83705462
3.69408457 5.70365785 7.60590000
2.42170052 4.58308834 5.33567166
2.16509634 10.23849805 10.68290988
1.85124739 1.23689589 10.16592610
1.41011979 7.69919124 5.18726458
2.85241608 7.17720175 2.63056584
6.92428935 11.03031855 4.69171143
8.75250660 10.68431858 7.75378075
9.26515563 8.57828975 5.00718276
6.95131735 1.61453145 8.87248621
0.95688302 2.77562736 5.56551580
10.94393199 9.70002879 6.46204959
6.40807062 7.73716308 4.36979395
4.02870571 10.30131594 4.11296517
6.39507989 7.57677813 7.29416461
8.41125578 6.60045640 9.35318481
5.23577862 1.40512739 2.80270667
5.27415608 5.72589495 1.03078585
4.95537583 3.02561381 7.05788525
3.64731157 7.90383217 10.86543033
9.40498684 8.45428487 0.16037676
11.10783135 0.17216234 0.54397617
2.13919020 3.66186107 6.48794787
8.65035186 8.55374623 9.84580030
7.92444234 0.67241525 5.11610133
9.38207276 2.46166179 10.39856647
9.31171301 7.97139477 8.63007381
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 26865
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 26806
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 26806
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 26806
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 26700
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 26700
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 26700
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 26632
maximum and minimum number of plane-waves per node : 26865 26632
maximum number of plane-waves: 26865
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 18
IXMIN= -19 IYMIN= -19 IZMIN= -19
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 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 80 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 386598. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 11925. kBytes
fftplans : 12713. kBytes
grid : 32714. kBytes
one-center: 384. kBytes
wavefun : 298862. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 37
(NGX =112 NGY =112 NGZ =112)
gives a total of 50653 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 547.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1292
Maximum index for augmentation-charges 993 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.156
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 5376
total energy-change (2. order) : 0.2973723E+04 (-0.2376166E+05)
number of electron 547.0000000 magnetization
augmentation part 547.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 696.13999312
Ewald energy TEWEN = -18710.06614229
-Hartree energ DENC = -11809.35806991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1525.98363344
PAW double counting = 24752.08644178 -24284.86543164
entropy T*S EENTRO = -0.02165931
eigenvalues EBANDS = -160.12953691
atomic energy EATOM = 30963.95374356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2973.72297184 eV
energy without entropy = 2973.74463116 energy(sigma->0) = 2973.73019161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 6576
total energy-change (2. order) :-0.3500812E+04 (-0.3381585E+04)
number of electron 547.0000000 magnetization
augmentation part 547.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 696.13999312
Ewald energy TEWEN = -18710.06614229
-Hartree energ DENC = -11809.35806991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1525.98363344
PAW double counting = 24752.08644178 -24284.86543164
entropy T*S EENTRO = -0.03803086
eigenvalues EBANDS = -3660.92561299
atomic energy EATOM = 30963.95374356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -527.08947578 eV
energy without entropy = -527.05144492 energy(sigma->0) = -527.07679883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 6344
total energy-change (2. order) :-0.3164953E+03 (-0.3122829E+03)
number of electron 547.0000000 magnetization
augmentation part 547.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 696.13999312
Ewald energy TEWEN = -18710.06614229
-Hartree energ DENC = -11809.35806991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1525.98363344
PAW double counting = 24752.08644178 -24284.86543164
entropy T*S EENTRO = -0.05623172
eigenvalues EBANDS = -3977.40268855
atomic energy EATOM = 30963.95374356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.58475220 eV
energy without entropy = -843.52852048 energy(sigma->0) = -843.56600829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 6808
total energy-change (2. order) :-0.9161756E+01 (-0.9103802E+01)
number of electron 547.0000000 magnetization
augmentation part 547.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 696.13999312
Ewald energy TEWEN = -18710.06614229
-Hartree energ DENC = -11809.35806991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1525.98363344
PAW double counting = 24752.08644178 -24284.86543164
entropy T*S EENTRO = -0.05641118
eigenvalues EBANDS = -3986.56426552
atomic energy EATOM = 30963.95374356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -852.74650864 eV
energy without entropy = -852.69009745 energy(sigma->0) = -852.72770491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 6376
total energy-change (2. order) :-0.2061969E+00 (-0.2055534E+00)
number of electron 547.0000049 magnetization
augmentation part 40.8770139 magnetization
Broyden mixing:
rms(total) = 0.62309E+01 rms(broyden)= 0.62234E+01
rms(prec ) = 0.77573E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 696.13999312
Ewald energy TEWEN = -18710.06614229
-Hartree energ DENC = -11809.35806991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1525.98363344
PAW double counting = 24752.08644178 -24284.86543164
entropy T*S EENTRO = -0.05641100
eigenvalues EBANDS = -3986.77046266
atomic energy EATOM = 30963.95374356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -852.95270558 eV
energy without entropy = -852.89629459 energy(sigma->0) = -852.93390192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 6072
total energy-change (2. order) : 0.8949134E+02 (-0.4271739E+02)
number of electron 547.0000048 magnetization
augmentation part 30.2437260 magnetization
Broyden mixing:
rms(total) = 0.31352E+01 rms(broyden)= 0.31317E+01
rms(prec ) = 0.34541E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8936
0.8936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 696.13999312
Ewald energy TEWEN = -18710.06614229
-Hartree energ DENC = -12791.06997199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1591.21058515
PAW double counting = 34345.23876993 -33890.02606633
entropy T*S EENTRO = -0.04093821
eigenvalues EBANDS = -2968.80133792
atomic energy EATOM = 30963.95374356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -763.46136498 eV
energy without entropy = -763.42042677 energy(sigma->0) = -763.44771891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 6552
total energy-change (2. order) : 0.2351090E+01 (-0.4188935E+01)
number of electron 547.0000037 magnetization
augmentation part 31.2826161 magnetization
Broyden mixing:
rms(total) = 0.14642E+01 rms(broyden)= 0.14635E+01
rms(prec ) = 0.16939E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0877
0.9458 1.2296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 696.13999312
Ewald energy TEWEN = -18710.06614229
-Hartree energ DENC = -12732.58415506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1589.49166123
PAW double counting = 41310.07296679 -40849.25719704
entropy T*S EENTRO = -0.04822285
eigenvalues EBANDS = -3028.81292255
atomic energy EATOM = 30963.95374356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -761.11027510 eV
energy without entropy = -761.06205225 energy(sigma->0) = -761.09420082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 7040
total energy-change (2. order) : 0.1150973E+01 (-0.1199342E+01)
number of electron 547.0000043 magnetization
augmentation part 31.2814261 magnetization
Broyden mixing:
rms(total) = 0.78656E+00 rms(broyden)= 0.78622E+00
rms(prec ) = 0.95788E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1567
1.7514 0.9702 0.7485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 696.13999312
Ewald energy TEWEN = -18710.06614229
-Hartree energ DENC = -12787.72084067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1593.48821727
PAW double counting = 44911.46901055 -44449.12996958
entropy T*S EENTRO = -0.04190848
eigenvalues EBANDS = -2978.05140559
atomic energy EATOM = 30963.95374356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -759.95930212 eV
energy without entropy = -759.91739364 energy(sigma->0) = -759.94533262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 6528
total energy-change (2. order) : 0.3267807E+00 (-0.2488490E+00)
number of electron 547.0000040 magnetization
augmentation part 31.2282121 magnetization
Broyden mixing:
rms(total) = 0.32315E+00 rms(broyden)= 0.32278E+00
rms(prec ) = 0.38258E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2233
2.2321 1.0714 0.9310 0.6587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 696.13999312
Ewald energy TEWEN = -18710.06614229
-Hartree energ DENC = -12826.22400677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1596.63346780
PAW double counting = 47290.93360524 -46827.74581838
entropy T*S EENTRO = -0.02760589
eigenvalues EBANDS = -2943.22975781
atomic energy EATOM = 30963.95374356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -759.63252142 eV
energy without entropy = -759.60491553 energy(sigma->0) = -759.62331946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 6584
total energy-change (2. order) : 0.5831678E-02 (-0.6729481E-01)
number of electron 547.0000040 magnetization
augmentation part 31.1704504 magnetization
Broyden mixing:
rms(total) = 0.14283E+00 rms(broyden)= 0.14268E+00
rms(prec ) = 0.17336E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1902
2.2940 1.3584 0.8297 0.8297 0.6392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 696.13999312
Ewald energy TEWEN = -18710.06614229
-Hartree energ DENC = -12855.11585360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1598.71979194
PAW double counting = 48340.85652711 -47877.19046402
entropy T*S EENTRO = -0.01361811
eigenvalues EBANDS = -2916.91066745
atomic energy EATOM = 30963.95374356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -759.62668975 eV
energy without entropy = -759.61307163 energy(sigma->0) = -759.62215037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 6560
total energy-change (2. order) : 0.1944730E-03 (-0.1245062E-01)
number of electron 547.0000040 magnetization
augmentation part 31.1719053 magnetization
Broyden mixing:
rms(total) = 0.88477E-01 rms(broyden)= 0.88428E-01
rms(prec ) = 0.11155E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2098
2.3119 1.7085 0.8951 0.8951 0.8377 0.6103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 696.13999312
Ewald energy TEWEN = -18710.06614229
-Hartree energ DENC = -12860.98362631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1599.06355351
PAW double counting = 48291.32599716 -47827.56257424
entropy T*S EENTRO = -0.00209039
eigenvalues EBANDS = -2911.49534938
atomic energy EATOM = 30963.95374356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -759.62649527 eV
energy without entropy = -759.62440489 energy(sigma->0) = -759.62579848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 6808
total energy-change (2. order) :-0.1649086E-02 (-0.7686927E-02)
number of electron 547.0000041 magnetization
augmentation part 31.1795838 magnetization
Broyden mixing:
rms(total) = 0.61562E-01 rms(broyden)= 0.61436E-01
rms(prec ) = 0.87060E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1778
2.1738 2.1738 0.9008 0.9008 0.7855 0.7855 0.5245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 696.13999312
Ewald energy TEWEN = -18710.06614229
-Hartree energ DENC = -12864.12471388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1599.19956152
PAW double counting = 48147.08786695 -47683.27916888
entropy T*S EENTRO = -0.01144416
eigenvalues EBANDS = -2908.52784030
atomic energy EATOM = 30963.95374356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -759.62814436 eV
energy without entropy = -759.61670020 energy(sigma->0) = -759.62432964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 7424
total energy-change (2. order) : 0.4951930E-03 (-0.3090188E-02)
number of electron 547.0000040 magnetization
augmentation part 31.1888785 magnetization
Broyden mixing:
rms(total) = 0.34239E-01 rms(broyden)= 0.34057E-01
rms(prec ) = 0.49690E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1684
2.3898 2.3898 1.0143 0.8656 0.8656 0.7180 0.6638 0.4401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 696.13999312
Ewald energy TEWEN = -18710.06614229
-Hartree energ DENC = -12865.20413194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1599.26296321
PAW double counting = 48059.09244526 -47595.27255964
entropy T*S EENTRO = 0.00253292
eigenvalues EBANDS = -2907.53649336
atomic energy EATOM = 30963.95374356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -759.62764917 eV
energy without entropy = -759.63018209 energy(sigma->0) = -759.62849347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 7368
total energy-change (2. order) : 0.1053000E-02 (-0.6471969E-03)
number of electron 547.0000041 magnetization
augmentation part 31.1805845 magnetization
Broyden mixing:
rms(total) = 0.14188E-01 rms(broyden)= 0.14061E-01
rms(prec ) = 0.20143E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1524
2.4353 2.4353 1.0212 1.0212 0.8787 0.8787 0.7124 0.5774 0.4116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 696.13999312
Ewald energy TEWEN = -18710.06614229
-Hartree energ DENC = -12867.27587180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1599.36153866
PAW double counting = 47987.68488451 -47523.85494054
entropy T*S EENTRO = -0.00274123
eigenvalues EBANDS = -2905.56706014
atomic energy EATOM = 30963.95374356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -759.62659616 eV
energy without entropy = -759.62385493 energy(sigma->0) = -759.62568242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 6424
total energy-change (2. order) : 0.7903410E-04 (-0.2318389E-03)
number of electron 547.0000041 magnetization
augmentation part 31.1820287 magnetization
Broyden mixing:
rms(total) = 0.79723E-02 rms(broyden)= 0.79579E-02
rms(prec ) = 0.12388E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1500
2.5907 2.2989 1.3009 1.1657 0.8407 0.8407 0.7467 0.7467 0.5535 0.4151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 696.13999312
Ewald energy TEWEN = -18710.06614229
-Hartree energ DENC = -12867.55038800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1599.37245734
PAW double counting = 47967.99354767 -47504.16137130
entropy T*S EENTRO = 0.00021788
eigenvalues EBANDS = -2905.30857510
atomic energy EATOM = 30963.95374356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -759.62651713 eV
energy without entropy = -759.62673501 energy(sigma->0) = -759.62658976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 6576
total energy-change (2. order) : 0.1053939E-03 (-0.5076141E-04)
number of electron 547.0000041 magnetization
augmentation part 31.1810998 magnetization
Broyden mixing:
rms(total) = 0.44743E-02 rms(broyden)= 0.44711E-02
rms(prec ) = 0.72085E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2074
2.5731 2.3849 2.1810 1.0620 0.8752 0.8752 0.8389 0.8389 0.6919 0.5430
0.4170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 696.13999312
Ewald energy TEWEN = -18710.06614229
-Hartree energ DENC = -12867.87748596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1599.38757439
PAW double counting = 47960.46206105 -47496.62698912
entropy T*S EENTRO = 0.00077255
eigenvalues EBANDS = -2904.99993904
atomic energy EATOM = 30963.95374356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -759.62641174 eV
energy without entropy = -759.62718429 energy(sigma->0) = -759.62666925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 6968
total energy-change (2. order) : 0.7999496E-04 (-0.2327069E-04)
number of electron 547.0000041 magnetization
augmentation part 31.1812546 magnetization
Broyden mixing:
rms(total) = 0.21749E-02 rms(broyden)= 0.21686E-02
rms(prec ) = 0.37593E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2244
2.9313 2.4605 2.1932 1.0064 1.0064 0.9671 0.8594 0.8594 0.7233 0.7233
0.5467 0.4158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 696.13999312
Ewald energy TEWEN = -18710.06614229
-Hartree energ DENC = -12868.04962016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1599.39145458
PAW double counting = 47956.22623450 -47492.38925204
entropy T*S EENTRO = 0.00198096
eigenvalues EBANDS = -2904.83472396
atomic energy EATOM = 30963.95374356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -759.62633174 eV
energy without entropy = -759.62831270 energy(sigma->0) = -759.62699206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 7136
total energy-change (2. order) : 0.1803744E-04 (-0.1835104E-04)
number of electron 547.0000041 magnetization
augmentation part 31.1814910 magnetization
Broyden mixing:
rms(total) = 0.17540E-02 rms(broyden)= 0.17479E-02
rms(prec ) = 0.24291E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2109
3.1503 2.4903 2.1875 1.1229 1.1229 0.8742 0.8742 0.8356 0.7387 0.7387
0.6482 0.5431 0.4155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 696.13999312
Ewald energy TEWEN = -18710.06614229
-Hartree energ DENC = -12868.13650676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1599.39327434
PAW double counting = 47954.88630393 -47491.04862669
entropy T*S EENTRO = 0.00235549
eigenvalues EBANDS = -2904.75070839
atomic energy EATOM = 30963.95374356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -759.62631370 eV
energy without entropy = -759.62866919 energy(sigma->0) = -759.62709887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 4920
total energy-change (2. order) : 0.6369617E-05 (-0.3260643E-05)
number of electron 547.0000041 magnetization
augmentation part 31.1814910 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 696.13999312
Ewald energy TEWEN = -18710.06614229
-Hartree energ DENC = -12868.17136651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1599.39373171
PAW double counting = 47956.04175455 -47492.20429040
entropy T*S EENTRO = 0.00268003
eigenvalues EBANDS = -2904.71641110
atomic energy EATOM = 30963.95374356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -759.62630733 eV
energy without entropy = -759.62898736 energy(sigma->0) = -759.62720068
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -50.3027 2 -50.2578 3 -50.1530 4 -51.4422 5 -50.0137
6 -51.0266 7 -86.4982 8 -87.1258 9 -87.9553 10 -88.0714
11 -87.0172 12 -86.0238 13 -88.7339 14 -87.0158 15 -87.3460
16 -86.9976 17 -87.9170 18 -87.1848 19 -88.6974 20 -87.4814
21 -88.5273 22 -87.9672 23 -88.9190 24 -87.2904 25 -88.7403
26 -87.5436 27 -88.7936 28 -88.0680 29 -87.9132 30 -88.2482
31 -87.7612 32 -88.1137 33 -87.8891 34 -86.0002 35 -88.3167
36 -88.1366 37 -89.2269 38 -87.7856 39 -88.1495 40 -34.3037
41 -34.2399 42 -34.1335 43 -34.0483 44 -34.2506 45 -34.9158
46 -35.4199 47 -35.0775 48 -34.3337 49 -34.6674 50 -34.9608
51 -34.9478 52 -33.5425 53 -33.8513 54 -36.3033 55 -32.8552
56 -34.2502 57 -35.5018 58 -36.2847 59 -33.8122 60 -36.5313
61 -35.8716 62 -36.1858 63 -35.8307 64 -38.8679 65 -73.5364
66 -74.0277 67 -72.9376 68 -72.3054 69 -72.7707 70 -72.9641
71 -73.0267 72 -72.3851 73 -73.0183 74 -74.4432 75 -72.5431
76 -72.5669 77 -72.5283 78 -73.4549 79 -72.6142 80 -72.6663
81 -74.0791 82 -73.2164 83 -72.5438 84 -72.5983 85 -73.8621
86 -73.3150 87 -73.2910 88 -73.3495 89 -72.7036 90 -72.5906
91 -73.1472 92 -72.7310 93 -72.9741 94 -72.8463 95 -71.7142
96 -73.2138 97 -73.1673 98 -72.8741 99 -73.1602 100 -73.5113
101 -73.1463 102 -76.6281 103 -72.7359 104 -71.6813 105 -73.7314
106 -72.6645 107 -72.2977 108 -73.9404 109 -72.9796 110 -73.8352
111 -72.7611 112 -72.6943 113 -72.7018 114 -72.1644 115 -72.8923
116 -72.5463 117 -73.0293 118 -71.3993 119 -72.6746 120 -73.6996
121 -74.2399 122 -75.1406 123 -73.6008 124 -72.6155 125 -74.0924
E-fermi : 3.4210 XC(G=0): -9.0466 alpha+bet : -9.3516
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -20.7215 2.00000
3 -19.9324 2.00000
4 -19.6632 2.00000
5 -18.8867 2.00000
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99 -4.7743 2.00000
100 -4.7638 2.00000
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103 -4.5488 2.00000
104 -4.4486 2.00000
105 -4.4159 2.00000
106 -4.3813 2.00000
107 -4.3053 2.00000
108 -4.2892 2.00000
109 -4.2442 2.00000
110 -4.1677 2.00000
111 -4.1239 2.00000
112 -4.0283 2.00000
113 -4.0029 2.00000
114 -3.9170 2.00000
115 -3.8818 2.00000
116 -3.8325 2.00000
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118 -3.6674 2.00000
119 -3.6585 2.00000
120 -3.6313 2.00000
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122 -3.4675 2.00000
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125 -3.3521 2.00000
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128 -3.2285 2.00000
129 -3.2149 2.00000
130 -3.1568 2.00000
131 -3.1196 2.00000
132 -3.0501 2.00000
133 -3.0375 2.00000
134 -2.9552 2.00000
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136 -2.9016 2.00000
137 -2.8921 2.00000
138 -2.8714 2.00000
139 -2.8363 2.00000
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142 -2.6869 2.00000
143 -2.6454 2.00000
144 -2.6256 2.00000
145 -2.6129 2.00000
146 -2.5973 2.00000
147 -2.5346 2.00000
148 -2.5047 2.00000
149 -2.4510 2.00000
150 -2.3628 2.00000
151 -2.3427 2.00000
152 -2.3225 2.00000
153 -2.3113 2.00000
154 -2.2626 2.00000
155 -2.2099 2.00000
156 -2.1924 2.00000
157 -2.1650 2.00000
158 -2.1381 2.00000
159 -2.1047 2.00000
160 -2.0911 2.00000
161 -2.0439 2.00000
162 -2.0194 2.00000
163 -1.9620 2.00000
164 -1.9393 2.00000
165 -1.8682 2.00000
166 -1.8249 2.00000
167 -1.8227 2.00000
168 -1.7687 2.00000
169 -1.7273 2.00000
170 -1.6601 2.00000
171 -1.6496 2.00000
172 -1.5881 2.00000
173 -1.5636 2.00000
174 -1.5432 2.00000
175 -1.5207 2.00000
176 -1.4534 2.00000
177 -1.4453 2.00000
178 -1.4212 2.00000
179 -1.3948 2.00000
180 -1.3608 2.00000
181 -1.2779 2.00000
182 -1.2512 2.00000
183 -1.2286 2.00000
184 -1.2112 2.00000
185 -1.1969 2.00000
186 -1.1613 2.00000
187 -1.1247 2.00000
188 -1.0885 2.00000
189 -1.0611 2.00000
190 -1.0278 2.00000
191 -0.9696 2.00000
192 -0.9191 2.00000
193 -0.8884 2.00000
194 -0.8660 2.00000
195 -0.8520 2.00000
196 -0.8410 2.00000
197 -0.8052 2.00000
198 -0.7586 2.00000
199 -0.7479 2.00000
200 -0.7132 2.00000
201 -0.6901 2.00000
202 -0.6369 2.00000
203 -0.6093 2.00000
204 -0.5740 2.00000
205 -0.5314 2.00000
206 -0.5152 2.00000
207 -0.4894 2.00000
208 -0.4777 2.00000
209 -0.4056 2.00000
210 -0.3785 2.00000
211 -0.3509 2.00000
212 -0.3134 2.00000
213 -0.2510 2.00000
214 -0.2331 2.00000
215 -0.2214 2.00000
216 -0.1445 2.00000
217 -0.1210 2.00000
218 -0.0852 2.00000
219 -0.0626 2.00000
220 -0.0447 2.00000
221 -0.0157 2.00000
222 0.0093 2.00000
223 0.0608 2.00000
224 0.0922 2.00000
225 0.1128 2.00000
226 0.1356 2.00000
227 0.1572 2.00000
228 0.1839 2.00000
229 0.2034 2.00000
230 0.2681 2.00000
231 0.2929 2.00000
232 0.3348 2.00000
233 0.3418 2.00000
234 0.4251 2.00000
235 0.4687 2.00000
236 0.4713 2.00000
237 0.5035 2.00000
238 0.5356 2.00000
239 0.5829 2.00000
240 0.5892 2.00000
241 0.6230 2.00000
242 0.6526 2.00000
243 0.6705 2.00000
244 0.6820 2.00000
245 0.7228 2.00000
246 0.7661 2.00000
247 0.8026 2.00000
248 0.8601 2.00000
249 0.9375 2.00000
250 0.9516 2.00000
251 0.9914 2.00000
252 1.0417 2.00000
253 1.0448 2.00000
254 1.1000 2.00000
255 1.1481 2.00000
256 1.1942 2.00000
257 1.2991 2.00000
258 1.3714 2.00000
259 1.3891 2.00000
260 1.4828 2.00000
261 1.5162 2.00000
262 1.5881 2.00000
263 1.6158 2.00000
264 1.7015 2.00000
265 1.9589 2.00000
266 2.2466 2.00000
267 2.3246 2.00000
268 2.3839 2.00000
269 2.4602 2.00000
270 2.8120 2.00015
271 2.9635 2.00568
272 3.1051 2.04802
273 3.2291 2.04081
274 3.4127 1.07028
275 3.6947 -0.06570
276 4.1841 -0.00000
277 4.5316 -0.00000
278 4.6150 -0.00000
279 4.8857 -0.00000
280 4.9372 -0.00000
281 5.2013 -0.00000
282 5.2356 -0.00000
283 5.4716 -0.00000
284 5.6107 -0.00000
285 5.6716 -0.00000
286 5.7258 -0.00000
287 5.8843 -0.00000
288 5.9149 -0.00000
289 6.0282 -0.00000
290 6.0702 -0.00000
291 6.2067 -0.00000
292 6.2671 -0.00000
293 6.3375 -0.00000
294 6.4528 -0.00000
295 6.5081 -0.00000
296 6.5788 -0.00000
297 6.6666 -0.00000
298 6.7008 -0.00000
299 6.7465 -0.00000
300 6.8193 -0.00000
301 6.8729 -0.00000
302 6.8958 -0.00000
303 6.9692 -0.00000
304 6.9869 -0.00000
305 7.0478 -0.00000
306 7.0651 -0.00000
307 7.1006 -0.00000
308 7.2217 -0.00000
309 7.2255 -0.00000
310 7.2450 -0.00000
311 7.2949 -0.00000
312 7.3362 -0.00000
313 7.3583 -0.00000
314 7.4763 -0.00000
315 7.5318 -0.00000
316 7.5772 -0.00000
317 7.6216 -0.00000
318 7.7138 -0.00000
319 7.7485 -0.00000
320 7.7669 -0.00000
321 7.8102 -0.00000
322 7.8328 -0.00000
323 7.8840 -0.00000
324 7.9989 -0.00000
325 8.0376 -0.00000
326 8.1041 -0.00000
327 8.1351 -0.00000
328 8.2076 -0.00000
329 8.2147 -0.00000
330 8.2407 -0.00000
331 8.2720 -0.00000
332 8.3415 -0.00000
333 8.3899 -0.00000
334 8.4041 -0.00000
335 8.4914 -0.00000
336 8.5074 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -20.8945 2.00000
2 -20.7214 2.00000
3 -19.9324 2.00000
4 -19.6631 2.00000
5 -18.8866 2.00000
6 -18.5221 2.00000
7 -18.1143 2.00000
8 -17.9196 2.00000
9 -17.8414 2.00000
10 -17.7947 2.00000
11 -17.2799 2.00000
12 -17.2077 2.00000
13 -17.1744 2.00000
14 -17.0972 2.00000
15 -16.9316 2.00000
16 -16.8676 2.00000
17 -16.8384 2.00000
18 -16.8143 2.00000
19 -16.7549 2.00000
20 -16.6779 2.00000
21 -16.6403 2.00000
22 -16.6156 2.00000
23 -16.6113 2.00000
24 -16.5360 2.00000
25 -16.5063 2.00000
26 -16.3223 2.00000
27 -16.2324 2.00000
28 -16.2126 2.00000
29 -16.2076 2.00000
30 -16.1374 2.00000
31 -16.1117 2.00000
32 -16.0551 2.00000
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34 -15.9678 2.00000
35 -15.9606 2.00000
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62 -10.6889 2.00000
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66 -9.4990 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
9.737 12.938 0.001 -0.000 -0.000 -0.002 -0.000 0.001
12.938 17.190 0.001 -0.000 -0.000 -0.002 -0.000 0.001
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 696.13999 696.13999 696.13999
Ewald -6243.33908 -6066.20503 -6400.71695 -322.76939 379.38025 585.46518
Hartree 4239.34613 4496.72970 4132.10818 -304.83116 153.10534 532.97687
E(xc) -2413.39206 -2413.61094 -2413.56158 -0.27504 1.44874 0.70611
Local -5758.57493 -6209.62975 -5508.73993 623.54556 -501.02138 -1120.56114
n-local -446.51767 -457.92544 -447.00960 3.67872 -1.26613 -5.90506
augment 214.29809 217.27637 214.41527 0.50957 -1.10545 0.51061
Kinetic 9556.12938 9617.60912 9593.34447 18.87773 -17.63893 18.73860
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -155.9101470 -119.6159701 -134.0201635 18.7359903 12.9024464 11.9311684
in kB -169.5889252 -130.1104784 -145.7784238 20.3797926 14.0344426 12.9779496
external PRESSURE = -148.4926091 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1472.95
direct lattice vectors reciprocal lattice vectors
11.377909940 0.000000000 0.000000000 0.087889604 0.000000000 0.000000000
0.000000000 11.377909940 0.000000000 0.000000000 0.087889604 0.000000000
0.000000000 0.000000000 11.377909940 0.000000000 0.000000000 0.087889604
length of vectors
11.377909940 11.377909940 11.377909940 0.087889604 0.087889604 0.087889604
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.676E+02 0.883E+02 -.332E+02 -.540E-12 0.284E-13 -.171E-12 -.676E+02 -.884E+02 0.331E+02 -.126E-01 0.362E-01 0.222E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.47104 10.19327 1.63990 0.794871 0.634844 -0.347757
4.52901 4.37533 3.04287 -0.073322 -1.840386 0.628902
1.57957 3.46543 2.76364 0.255523 -1.026542 0.089744
2.59533 0.69767 1.83048 -0.613103 -0.848089 -1.058095
5.27939 5.86283 9.40857 1.967436 1.781330 1.374249
11.30894 6.76764 10.67312 0.245387 -0.196504 -1.453624
8.88783 8.99150 1.83938 2.168889 1.434486 -0.616556
8.17827 0.38684 0.96265 -0.523128 2.002734 -0.675367
6.85470 4.79618 0.73033 0.507318 0.058468 0.683884
5.20428 0.37493 4.32114 -0.929804 -0.034707 0.416283
0.37705 2.57136 3.83127 -2.450008 -0.656825 1.258771
3.02068 3.61530 3.88758 -0.275775 2.294301 0.387363
1.49552 0.33474 0.28005 -0.901951 -3.545730 0.606968
2.55809 10.50837 2.92272 0.451599 0.663398 3.651983
6.83025 6.19069 8.35759 1.602001 -0.386944 0.025636
5.18730 6.90402 10.97784 -1.626802 1.417353 0.826027
11.10362 7.65111 8.99896 0.266151 1.076110 -0.563558
1.47744 5.75389 10.52389 1.558459 -1.477060 3.921241
1.64308 2.92922 9.54404 1.390759 3.130261 2.568881
7.52417 2.45936 10.37365 0.558394 0.456302 1.654997
1.11966 9.55048 5.48955 0.441848 -0.744780 -1.644927
10.29229 5.17972 3.98348 -0.784170 -0.490640 0.241973
5.55557 11.13676 8.49787 -0.543289 -3.817423 -2.721375
8.13889 7.14994 4.74918 0.471597 2.404131 -2.684692
8.30718 10.35687 9.57220 0.876355 1.420729 -0.140072
5.93687 3.09721 3.14494 1.821884 -0.701880 -0.083028
0.04821 10.42408 8.06272 -0.497969 -0.746177 0.855524
6.03856 4.10776 6.15203 1.098603 -0.726978 -0.168809
10.02758 1.74953 8.80864 -4.974708 -0.658189 1.971683
3.56724 9.05579 7.18454 0.486345 -0.865110 -0.828288
8.12840 7.25569 11.04665 -0.356940 -0.422773 -0.754326
10.62233 0.13110 2.28915 -0.828586 -0.046623 1.354122
2.25580 6.57137 8.51620 0.858120 1.889881 -2.718619
2.64538 7.85098 0.97565 2.570736 -4.014400 -1.212197
5.39877 7.12303 5.76002 -0.372374 0.608457 -0.293501
3.49604 3.95898 7.63144 1.848361 0.830009 -0.885357
2.54532 0.03598 9.23865 0.685459 -2.781489 -0.336604
1.21261 7.28787 3.37636 1.997044 -0.365722 -0.355443
7.96941 0.80476 6.97169 -0.399738 -1.172429 -0.812564
7.01139 10.38147 2.61277 0.133321 0.033231 0.267422
6.73437 9.78624 0.95363 -0.236170 -0.243848 -0.222338
4.81748 5.29821 3.53818 0.095204 0.046242 -0.397168
4.29678 4.57595 1.98981 -0.282877 -0.209168 0.133146
1.19785 4.44387 2.48233 0.232954 -0.115980 -0.302474
1.82833 2.87760 1.87885 -0.098439 0.547567 -0.148220
2.19227 1.54339 2.38574 0.341683 -0.574259 -0.208697
3.61838 0.91320 1.51737 0.339915 -0.092799 -0.244712
5.22175 4.81577 9.66767 -0.118876 -0.193445 0.069185
4.40988 6.12359 8.80773 1.051600 0.485039 0.705755
10.45130 6.11993 10.86251 -0.094684 -0.314337 0.106017
0.03600 7.49720 0.09211 -0.099720 0.236757 0.085928
8.42910 7.84821 2.56828 -0.052040 -0.419858 0.285463
8.10014 6.37558 5.95545 -0.015806 -0.489117 0.412675
0.72887 8.77590 1.55967 -0.324361 -0.721196 1.261351
3.71782 8.66584 1.44626 1.265227 1.253245 0.097147
2.55703 9.38767 2.04110 -0.158171 0.365023 0.339688
0.99924 2.91726 8.26593 0.820355 0.190164 -0.816230
3.59172 1.53982 5.65148 2.712998 -0.589549 -0.029637
3.37283 2.30969 4.33178 -0.209097 -0.710430 0.288184
1.32682 1.85932 5.92070 -1.312760 2.172136 -1.044833
11.33933 2.18892 8.57890 0.137505 -0.113258 -0.244262
10.07185 6.43043 6.03300 1.452733 -2.477615 -0.743070
10.00425 8.31255 5.71322 -2.116526 0.944328 -1.665112
6.06363 1.11822 9.09084 2.905456 4.730406 2.410690
0.80589 4.00170 10.63218 2.562233 -0.224980 -2.010052
3.23629 3.53679 9.33807 -1.523018 -0.761811 -2.116735
6.87798 4.17964 10.38534 1.724443 -2.928032 3.876889
6.88633 1.55301 0.45972 3.635871 -1.201843 -2.461632
10.29287 9.75461 2.77761 -5.758314 5.778648 -2.501267
0.95309 10.47426 3.87788 5.607786 -6.267595 5.282809
0.39616 5.64520 2.99414 -2.414546 3.857115 3.152705
10.06771 3.32950 3.72250 3.525818 2.899522 0.869531
6.29489 1.06217 7.47954 -3.098426 -8.614813 -10.605004
4.16543 0.70354 9.11772 -0.275224 -2.805546 -0.984073
8.79001 6.09242 3.38590 1.898020 -0.528569 4.040968
10.58942 5.55259 5.76655 -1.848304 1.116137 -2.906670
9.29447 11.37088 10.82108 -7.012606 -2.178104 2.192489
6.55972 10.70405 9.95419 0.566030 -0.596207 -3.570985
7.18484 3.37934 1.85322 -2.896949 3.645560 0.812363
4.63219 1.39949 5.72920 -1.719881 -3.493868 -3.747629
1.50560 0.05712 7.74110 -3.356245 1.964418 6.487953
0.60863 9.18161 9.21168 -3.864185 0.312870 -3.000661
6.85528 3.10908 4.80754 -3.358317 2.289869 -0.139307
7.32110 4.73669 7.31109 -3.287312 1.193969 -0.770701
9.98316 11.29361 8.89165 11.044615 4.033130 1.171710
8.94517 2.26927 7.44648 0.450741 -4.044551 0.973167
2.49803 10.35602 6.51454 1.785918 -6.924201 -3.707686
5.28214 9.61352 7.48301 -3.480834 3.181266 1.985671
8.21904 5.93419 0.92135 -2.484518 0.231597 -2.990195
6.54589 8.09689 11.09397 0.052609 -3.680564 0.270401
0.51580 0.77729 3.41986 -5.609606 7.340920 -2.952763
9.14151 1.09052 2.33279 1.339409 -2.675056 -2.771800
0.66802 6.71027 7.65070 0.308196 1.539576 3.829317
2.82107 8.31975 8.76513 1.384254 -1.554788 -5.291653
2.65191 6.07061 0.53379 -4.218218 -1.043254 -2.778144
0.30615 8.63295 2.51848 4.755042 -5.822016 -1.428074
5.02158 5.36687 5.40986 3.377554 1.486163 2.563345
3.70425 7.86004 5.83705 4.324630 0.676133 2.523664
3.69408 5.70366 7.60590 -4.839264 -1.156802 -0.099792
2.42170 4.58309 5.33567 0.999346 -0.936267 -0.654215
2.16510 10.23850 10.68291 -0.037103 5.145920 -0.232262
1.85125 1.23690 10.16593 -1.399827 3.529855 0.975525
1.41012 7.69919 5.18726 -2.161146 2.812263 -3.100442
2.85242 7.17720 2.63057 -4.220620 0.308951 2.142822
6.92429 11.03032 4.69171 -2.298192 1.085933 0.064487
8.75251 10.68432 7.75378 -9.926142 -0.524103 -4.005506
9.26516 8.57829 5.00718 -0.784941 -3.734125 0.863255
6.95132 1.61453 8.87249 3.962951 5.965463 12.867440
0.95688 2.77563 5.56552 -5.275606 -7.162360 -5.659676
10.94393 9.70003 6.46205 4.416091 1.623053 1.397807
6.40807 7.73716 4.36979 1.192000 -2.261056 3.128764
4.02871 10.30132 4.11297 0.165408 3.552705 -2.133974
6.39508 7.57678 7.29416 -0.655219 -3.979626 -1.375958
8.41126 6.60046 9.35318 -7.559195 -7.687697 2.997030
5.23578 1.40513 2.80271 1.589804 0.818355 3.625799
5.27416 5.72589 1.03079 3.806076 0.492904 -3.469355
4.95538 3.02561 7.05789 -1.240956 5.920200 1.023368
3.64731 7.90383 10.86543 3.629295 -1.373152 0.963088
9.40499 8.45428 0.16038 -1.412294 -1.123068 8.022599
11.10783 0.17216 0.54398 4.936364 0.606853 2.864834
2.13919 3.66186 6.48795 6.112880 3.686403 4.870153
8.65035 8.55375 9.84580 -0.383444 5.355039 -5.937407
7.92444 0.67242 5.11610 -0.032437 0.009436 2.333905
9.38207 2.46166 10.39857 -1.687009 -0.415417 -3.468559
9.31171 7.97139 8.63007 5.825623 4.964569 -3.861054
-----------------------------------------------------------------------------------
total drift: -0.037152 0.003219 0.006122
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -759.6263073347 eV
energy without entropy= -759.6289873640 energy(sigma->0) = -759.62720068
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 5416
total energy-change (2. order) : 0.1877433E+03 (-0.2628743E+04)
number of electron 546.9999879 magnetization
augmentation part 33.6827802 magnetization
free energy = -0.571882969523E+03 energy without entropy= -0.571807412434E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 6304
total energy-change (2. order) :-0.2629393E+03 (-0.2831820E+03)
number of electron 546.9999790 magnetization
augmentation part 38.2714073 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7190
0.7190
free energy = -0.834822265051E+03 energy without entropy= -0.834765194869E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 6312
total energy-change (2. order) : 0.2801762E+02 (-0.1885054E+02)
number of electron 546.9999805 magnetization
augmentation part 36.3229378 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8837
0.8837 0.8837
free energy = -0.806804641898E+03 energy without entropy= -0.806735184510E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 6160
total energy-change (2. order) : 0.6925009E+01 (-0.5278294E+01)
number of electron 546.9999823 magnetization
augmentation part 34.3857182 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8695
0.9962 0.9962 0.6163
free energy = -0.799879632470E+03 energy without entropy= -0.799823519111E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 6480
total energy-change (2. order) : 0.6376547E+00 (-0.9962453E+00)
number of electron 546.9999829 magnetization
augmentation part 34.5375290 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8278
1.0813 1.0813 0.5742 0.5742
free energy = -0.799241977784E+03 energy without entropy= -0.799207862809E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 6888
total energy-change (2. order) : 0.1325933E+00 (-0.9337758E+00)
number of electron 546.9999820 magnetization
augmentation part 34.3358469 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9543
1.4516 1.4516 0.7694 0.7694 0.3296
free energy = -0.799109384478E+03 energy without entropy= -0.799064015657E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 6096
total energy-change (2. order) : 0.5893919E+00 (-0.1338382E+00)
number of electron 546.9999819 magnetization
augmentation part 34.2428886 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0165
1.6719 1.6719 0.8210 0.8210 0.7577 0.3556
free energy = -0.798519992608E+03 energy without entropy= -0.798482791560E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 7072
total energy-change (2. order) :-0.1706265E-01 (-0.2790074E+00)
number of electron 546.9999829 magnetization
augmentation part 34.3110788 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9588
2.0017 1.4106 0.8148 0.8148 0.7735 0.4481 0.4481
free energy = -0.798537055254E+03 energy without entropy= -0.798511498349E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 6912
total energy-change (2. order) : 0.4102445E-01 (-0.3646837E+00)
number of electron 546.9999822 magnetization
augmentation part 34.1448049 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9717
2.3259 0.9980 0.9980 0.9779 0.7828 0.7828 0.4542 0.4542
free energy = -0.798496030808E+03 energy without entropy= -0.798475281116E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 6848
total energy-change (2. order) : 0.4804957E-01 (-0.1192313E+00)
number of electron 546.9999828 magnetization
augmentation part 34.2370795 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0074
2.3666 1.3126 1.3126 0.8494 0.8494 0.8074 0.8074 0.3808 0.3808
free energy = -0.798447981242E+03 energy without entropy= -0.798398826697E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
eigenvalue-minimisations : 6448
total energy-change (2. order) : 0.3553834E-01 (-0.5206137E-01)
number of electron 546.9999824 magnetization
augmentation part 34.1440060 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0427
2.3916 1.5954 1.5634 0.8586 0.8586 0.8267 0.7882 0.7882 0.3781 0.3781
free energy = -0.798412442905E+03 energy without entropy= -0.798360936164E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
eigenvalue-minimisations : 6528
total energy-change (2. order) :-0.1196470E-01 (-0.1730687E-01)
number of electron 546.9999826 magnetization
augmentation part 34.1945926 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0650
2.5153 2.0769 1.2399 0.9755 0.9755 0.8218 0.8218 0.8125 0.7312 0.3726
0.3726
free energy = -0.798424407605E+03 energy without entropy= -0.798363607278E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
eigenvalue-minimisations : 6840
total energy-change (2. order) : 0.1158917E-01 (-0.1088294E-01)
number of electron 546.9999824 magnetization
augmentation part 34.1654564 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0743
2.6967 2.1387 1.1065 1.1065 0.9384 0.8663 0.8663 0.8360 0.8360 0.7554
0.3723 0.3723
free energy = -0.798412818437E+03 energy without entropy= -0.798354263517E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
eigenvalue-minimisations : 5936
total energy-change (2. order) :-0.2107078E-02 (-0.2429471E-03)
number of electron 546.9999825 magnetization
augmentation part 34.1735626 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0809
2.6053 2.1064 1.1426 1.1426 1.1519 1.1519 0.8159 0.8159 0.8756 0.8756
0.6236 0.3724 0.3724
free energy = -0.798414925516E+03 energy without entropy= -0.798354445943E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
eigenvalue-minimisations : 6224
total energy-change (2. order) :-0.7028211E-05 (-0.3743302E-04)
number of electron 546.9999825 magnetization
augmentation part 34.1742806 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1055
2.4472 2.4472 1.4036 1.4036 1.1493 1.1493 0.8195 0.8195 0.8363 0.8363
0.7514 0.6687 0.3723 0.3723
free energy = -0.798414932544E+03 energy without entropy= -0.798353897812E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
eigenvalue-minimisations : 6288
total energy-change (2. order) :-0.4073978E-04 (-0.1558703E-04)
number of electron 546.9999825 magnetization
augmentation part 34.1752715 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1321
2.6758 2.2921 2.0783 1.2760 1.0619 1.0619 0.8184 0.8184 0.8901 0.8901
0.8601 0.8601 0.6530 0.3724 0.3724
free energy = -0.798414973284E+03 energy without entropy= -0.798353457364E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
eigenvalue-minimisations : 4720
total energy-change (2. order) : 0.1174147E-03 (-0.8608812E-04)
number of electron 546.9999824 magnetization
augmentation part 34.1704377 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1486
2.7835 2.5187 1.6511 1.6511 1.1218 1.1218 1.0468 0.8096 0.8096 0.9043
0.9043 0.8373 0.8373 0.6358 0.3724 0.3724
free energy = -0.798414855869E+03 energy without entropy= -0.798354626908E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 18) ---------------------------------------
eigenvalue-minimisations : 5504
total energy-change (2. order) :-0.1980582E-04 (-0.7340432E-05)
number of electron 546.9999825 magnetization
augmentation part 34.1715407 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1370
3.0041 2.3953 1.6773 1.6773 1.1897 1.0117 1.0117 0.9440 0.9440 0.8344
0.8344 0.8289 0.8289 0.7678 0.6344 0.3724 0.3724
free energy = -0.798414875675E+03 energy without entropy= -0.798354280320E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 19) ---------------------------------------
eigenvalue-minimisations : 3352
total energy-change (2. order) : 0.1157197E-05 (-0.6687488E-06)
number of electron 546.9999825 magnetization
augmentation part 34.1715407 magnetization
free energy = -0.798414874517E+03 energy without entropy= -0.798354196213E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -49.7439 2 -50.2228 3 -49.7918 4 -51.1358 5 -49.4046
6 -51.0547 7 -86.2038 8 -86.9763 9 -87.7684 10 -87.9661
11 -86.4534 12 -85.7361 13 -87.9888 14 -87.5090 15 -86.7290
16 -86.7412 17 -87.5405 18 -87.1185 19 -86.9219 20 -87.1969
21 -88.1176 22 -87.1953 23 -88.4286 24 -86.7313 25 -88.8238
26 -87.8267 27 -88.2916 28 -87.9145 29 -87.3157 30 -88.4928
31 -88.5784 32 -88.3767 33 -87.4293 34 -87.7169 35 -87.6779
36 -87.2051 37 -89.4365 38 -86.9924 39 -87.6839 40 -33.5396
41 -33.4325 42 -33.7259 43 -33.8443 44 -33.5110 45 -34.7411
46 -34.9001 47 -34.6036 48 -33.2908 49 -33.5821 50 -34.7692
51 -34.5741 52 -32.6932 53 -31.1406 54 -38.4239 55 -33.2926
56 -33.5376 57 -32.6820 58 -39.1975 59 -32.6958 60 -38.2956
61 -32.4999 62 -38.1263 63 -38.2305 64 -37.8786 65 -73.8897
66 -73.2804 67 -72.9381 68 -73.1196 69 -73.5918 70 -74.4321
71 -72.2409 72 -72.8824 73 -72.5765 74 -74.5729 75 -72.1313
76 -71.9161 77 -73.3775 78 -73.5021 79 -73.6352 80 -73.2285
81 -73.9023 82 -73.8525 83 -73.1605 84 -72.3169 85 -73.9235
86 -73.7533 87 -73.6243 88 -74.5357 89 -72.8719 90 -72.5725
91 -73.7951 92 -73.1734 93 -73.0844 94 -73.9084 95 -74.2000
96 -73.1668 97 -72.3641 98 -73.6681 99 -72.7323 100 -73.7082
101 -74.3114 102 -73.8483 103 -72.7070 104 -72.7548 105 -73.8520
106 -73.0528 107 -72.6351 108 -75.1268 109 -73.4508 110 -73.8289
111 -72.6660 112 -73.5411 113 -71.9192 114 -72.7937 115 -73.0989
116 -72.5963 117 -73.5550 118 -73.2568 119 -73.1795 120 -74.1144
121 -74.0082 122 -74.9112 123 -73.8413 124 -73.3397 125 -74.0065
E-fermi : 2.9006 XC(G=0): -8.8685 alpha+bet : -9.3516
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.3210 2.00000
2 -19.6706 2.00000
3 -19.5041 2.00000
4 -19.3485 2.00000
5 -19.1975 2.00000
6 -19.1182 2.00000
7 -19.0896 2.00000
8 -18.8437 2.00000
9 -18.8213 2.00000
10 -18.7157 2.00000
11 -18.4839 2.00000
12 -18.4215 2.00000
13 -18.4170 2.00000
14 -18.2936 2.00000
15 -18.2579 2.00000
16 -18.1156 2.00000
17 -18.0175 2.00000
18 -17.9733 2.00000
19 -17.9460 2.00000
20 -17.8470 2.00000
21 -17.8030 2.00000
22 -17.7720 2.00000
23 -17.7239 2.00000
24 -17.6606 2.00000
25 -17.6192 2.00000
26 -17.5686 2.00000
27 -17.5017 2.00000
28 -17.4492 2.00000
29 -17.3544 2.00000
30 -17.3141 2.00000
31 -17.2356 2.00000
32 -17.2161 2.00000
33 -17.1915 2.00000
34 -17.1373 2.00000
35 -17.0837 2.00000
36 -17.0753 2.00000
37 -16.9889 2.00000
38 -16.9218 2.00000
39 -16.9142 2.00000
40 -16.8783 2.00000
41 -16.8468 2.00000
42 -16.7685 2.00000
43 -16.6617 2.00000
44 -16.6525 2.00000
45 -16.6345 2.00000
46 -16.5744 2.00000
47 -16.5561 2.00000
48 -16.4935 2.00000
49 -16.4623 2.00000
50 -16.3069 2.00000
51 -16.2293 2.00000
52 -16.1271 2.00000
53 -16.0165 2.00000
54 -15.8535 2.00000
55 -15.7115 2.00000
56 -15.6714 2.00000
57 -15.5718 2.00000
58 -15.5349 2.00000
59 -15.3171 2.00000
60 -15.1876 2.00000
61 -14.2950 2.00000
62 -10.1460 2.00000
63 -9.8485 2.00000
64 -9.5041 2.00000
65 -8.9495 2.00000
66 -8.8554 2.00000
67 -8.7198 2.00000
68 -8.2757 2.00000
69 -7.9769 2.00000
70 -7.8810 2.00000
71 -7.8460 2.00000
72 -7.7015 2.00000
73 -7.6008 2.00000
74 -7.3794 2.00000
75 -7.2952 2.00000
76 -7.2480 2.00000
77 -7.1871 2.00000
78 -7.0871 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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12.887 17.121 0.001 0.000 -0.003 -0.002 -0.001 0.008
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 696.13999 696.13999 696.13999
Ewald -6024.14923 -5579.65112 -6003.99258 -474.30150 777.26501 454.41725
Hartree 4429.78193 4933.48152 4343.21279 -311.23846 264.33916 365.81861
E(xc) -2456.74970 -2457.06268 -2457.62557 0.04576 -0.13569 -0.56625
Local -6175.22723 -7155.31971 -6090.22536 765.95142 -970.25513 -794.42034
n-local -484.20899 -494.40408 -461.77749 -0.15745 31.39022 10.43634
augment 240.43591 243.49804 237.63619 0.45687 -3.67046 -1.19414
Kinetic 9741.02356 9778.70778 9720.16098 7.19347 -62.27686 -16.60150
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -32.9537750 -34.6102547 -16.4710336 -12.0499007 36.6562478 17.8899773
in kB -35.8449748 -37.6467857 -17.9161199 -13.1070989 39.8722841 19.4595546
external PRESSURE = -30.4692935 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1472.95
direct lattice vectors reciprocal lattice vectors
11.377909940 0.000000000 0.000000000 0.087889604 0.000000000 0.000000000
0.000000000 11.377909940 0.000000000 0.000000000 0.087889604 0.000000000
0.000000000 0.000000000 11.377909940 0.000000000 0.000000000 0.087889604
length of vectors
11.377909940 11.377909940 11.377909940 0.087889604 0.087889604 0.087889604
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.595E+02 -.174E+02 -.130E+03 0.435E-12 0.568E-13 -.284E-12 0.594E+02 0.174E+02 0.130E+03 -.271E-02 -.168E-01 -.744E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.50939 10.22390 1.62312 -0.991065 0.564519 -0.106847
4.52547 4.28654 3.07321 1.243745 1.290918 -0.651667
1.59189 3.41591 2.76797 -1.707067 1.988937 1.547401
2.56575 0.65676 1.77944 0.326200 -0.914853 0.840929
5.37431 5.94877 9.47487 -1.306127 -1.163994 -0.734820
11.32077 6.75816 10.60299 -0.057516 0.294188 1.172021
8.99246 9.06071 1.80964 -4.887960 2.909876 7.381013
8.15303 0.48346 0.93007 -0.298102 -2.992558 1.650607
6.87918 4.79900 0.76333 -0.489596 0.881469 -1.260008
5.15942 0.37326 4.34122 0.839087 0.019154 -1.264258
0.25885 2.53968 3.89199 -0.844306 5.516778 -5.684608
3.00738 3.72599 3.90626 0.037605 -2.453909 0.248296
1.45201 0.16368 0.30934 4.424226 3.272503 -0.624107
2.57987 10.54037 3.09890 1.143103 -0.253734 -1.367700
6.90753 6.17202 8.35883 -3.338890 -0.825817 -1.974161
5.10881 6.97240 11.01769 5.900690 -3.383082 -1.253019
11.11646 7.70303 8.97177 0.716098 -1.657445 0.118432
1.55262 5.68263 10.71306 -7.775425 -2.087980 -10.532127
1.71018 3.08023 9.66797 0.893314 -6.467913 -5.906843
7.55111 2.48137 10.45349 16.286373 22.882993 36.622750
1.14098 9.51455 5.41019 0.162969 -6.241378 9.765999
10.25446 5.15605 3.99515 0.683297 2.292899 1.303755
5.52936 10.95260 8.36658 3.336298 6.587548 2.204082
8.16164 7.26592 4.61966 -0.493805 -3.299151 2.096465
8.34946 10.42541 9.56544 -1.948892 1.687275 -1.006305
6.02476 3.06335 3.14093 -1.833481 0.452628 1.442182
0.02419 10.38808 8.10400 0.714667 2.140567 -1.826549
6.09156 4.07269 6.14389 -0.082187 2.904305 0.130813
9.78759 1.71778 8.90375 5.691210 0.784692 -2.225275
3.59071 9.01405 7.14459 0.992868 -1.190564 -0.553164
8.11118 7.23529 11.01026 -1.308243 -0.152480 -0.056439
10.58236 0.12885 2.35448 0.802753 2.197427 -0.976202
2.29720 6.66254 8.38505 -0.080787 -2.468553 0.990286
2.76940 7.65731 0.91717 2.343736 -0.144035 1.732397
5.38080 7.15238 5.74586 3.343921 -2.407782 1.630924
3.58521 3.99902 7.58873 4.498387 3.025510 7.859162
2.57838 -0.09821 9.22241 -1.946221 4.264545 1.547142
1.30895 7.27023 3.35921 -7.131777 -1.409593 4.319350
7.95013 0.74820 6.93249 -2.766917 -0.049066 -1.185333
7.01782 10.38308 2.62567 0.603771 -0.150076 -0.634265
6.72298 9.77447 0.94290 0.787502 0.376739 0.527711
4.82207 5.30044 3.51902 -0.047854 -1.368995 -0.643008
4.28314 4.56586 1.99624 0.106416 -0.610359 1.049531
1.20909 4.43827 2.46773 0.219165 -1.032848 0.229482
1.82359 2.90402 1.87170 0.392780 -0.291509 -0.926796
2.20876 1.51569 2.37568 0.090136 -0.579961 -0.779728
3.63478 0.90873 1.50557 -0.792578 -0.622336 0.100954
5.21602 4.80643 9.67101 0.392829 1.944965 -0.017326
4.46062 6.14699 8.84178 1.665235 0.176197 0.821754
10.44673 6.10477 10.86762 0.396574 0.303041 -0.192112
0.03119 7.50862 0.09625 -0.277107 -0.858273 -1.112279
8.42659 7.82795 2.58205 0.305297 1.075933 0.516994
8.09938 6.35198 5.97536 0.182414 1.081130 -1.790260
0.71322 8.74111 1.62052 0.555501 0.642939 -1.646315
3.77886 8.72630 1.45095 -0.427195 -0.559948 -0.146732
2.54940 9.40528 2.05749 -0.124499 1.327819 1.624465
1.03882 2.92643 8.22655 1.007183 0.376951 1.384481
3.72260 1.51137 5.65005 -5.752928 1.892648 0.483468
3.36274 2.27542 4.34568 -0.807012 1.293221 -0.336009
1.26349 1.96411 5.87030 0.936976 -0.643521 1.190432
11.34597 2.18346 8.56712 -2.891935 -0.038194 0.492945
10.14193 6.31090 5.99715 -3.017372 5.262125 2.699275
9.90214 8.35810 5.63289 3.402763 -0.171342 3.453889
6.20380 1.34643 9.20714 3.844816 2.560461 0.749668
0.92950 3.99085 10.53521 -2.020376 5.862834 4.895441
3.16281 3.50004 9.23595 3.317399 0.943949 -2.151603
6.96117 4.03839 10.57237 0.763785 -0.903848 3.285062
7.06174 1.49503 0.34096 0.669209 1.320255 0.847630
10.01508 10.03339 2.65695 1.814984 -0.037349 0.103970
1.22362 10.17190 4.13274 1.763398 6.306699 -8.180338
0.27968 5.83128 3.14623 -0.496174 1.349107 1.634010
10.23780 3.46938 3.76445 0.430584 1.746152 0.405226
6.14541 0.64657 6.96792 2.320188 -0.665308 5.671090
4.15216 0.56819 9.07024 -0.406548 -3.355128 -1.026601
8.88157 6.06692 3.58085 0.340077 -0.752672 0.394721
10.50025 5.60644 5.62633 3.293467 -7.183070 -4.495899
8.95616 11.26581 10.92685 -0.878383 -1.078219 -1.769878
6.58703 10.67529 9.78192 -0.029268 0.162833 -2.932308
7.04508 3.55521 1.89242 -0.673457 1.031797 0.620946
4.54922 1.23094 5.54840 5.373001 -2.490166 -0.611365
1.34368 0.15188 8.05410 2.153560 -2.318232 1.096486
0.42221 9.19670 9.06692 0.475995 -0.506262 0.925888
6.69326 3.21955 4.80082 -1.223591 0.647715 -0.160504
7.16251 4.79429 7.27390 -0.990648 -0.525447 -0.004077
10.51598 0.11027 8.94818 -2.956696 -0.946691 -0.322235
8.96692 2.07415 7.49343 -2.002865 -3.036694 -0.712209
2.58419 10.02197 6.33568 -1.246933 -1.000243 0.101295
5.11422 9.76700 7.57881 -5.047849 -5.735786 -2.869866
8.09918 5.94536 0.77709 0.081319 0.344066 -1.057160
6.54843 7.91933 11.10701 0.790492 -0.496126 0.158076
0.24518 1.13143 3.27741 -2.841507 -6.285506 -2.942882
9.20613 0.96147 2.19907 -0.864922 1.030677 -2.246273
0.68289 6.78454 7.83544 -0.220095 1.298017 1.015165
2.88785 8.24474 8.50985 1.229403 0.836152 -2.514019
2.44841 6.02028 0.39977 5.599693 2.309301 8.411195
0.53555 8.35208 2.44958 -2.384921 -0.428458 1.150007
5.18453 5.43856 5.53352 1.268740 0.843075 0.796366
3.91288 7.89265 5.95880 1.900054 0.034591 0.251641
3.46063 5.64785 7.60109 -1.589628 2.573670 0.751472
2.46991 4.53792 5.30411 0.070366 0.384958 0.939804
2.16331 10.48675 10.67170 0.913752 -0.989600 -1.590181
1.78372 1.40719 10.21299 0.416844 -0.156852 1.133492
1.30586 7.83486 5.03769 -0.810901 1.197268 -1.398625
2.64880 7.19211 2.73394 5.958297 -1.427392 -3.486791
6.81342 11.08271 4.69482 -0.863651 0.839569 0.166579
8.27364 10.65903 7.56054 1.190337 0.082760 3.774685
9.22729 8.39815 5.04883 -3.903914 1.293359 -4.159466
7.14250 1.90232 9.49325 -20.761525 -24.144987 -39.465507
0.70237 2.43010 5.29248 0.206514 0.161074 5.515012
11.15698 9.77833 6.52948 2.276805 0.739019 -0.435401
6.46558 7.62808 4.52073 0.129352 0.073460 0.212540
4.03669 10.47271 4.01002 0.368875 1.629780 -0.901545
6.36347 7.38479 7.22778 -0.679875 -1.126354 -0.370544
8.04658 6.22958 9.49777 2.093938 2.140334 1.779192
5.31247 1.44461 2.97762 1.767739 0.774254 1.452450
5.45777 5.74967 0.86341 0.556552 0.060802 -0.663580
4.89551 3.31122 7.10726 3.226939 -0.157532 -1.098930
3.82240 7.83759 10.91189 -1.768430 0.697887 0.647156
9.33685 8.40011 0.54741 0.669352 -5.330099 -8.231850
11.34597 0.20144 0.68218 -3.276495 -0.899585 3.019681
2.43409 3.83970 6.72290 -9.092328 -3.344886 -8.137667
8.63185 8.81209 9.55936 -0.539193 -0.655658 1.365088
7.92288 0.67287 5.22870 -0.447600 -0.216524 -0.687537
9.30069 2.44162 10.23123 -2.161515 0.695232 1.460903
9.59276 8.21090 8.44381 0.905215 -0.997622 -1.872221
-----------------------------------------------------------------------------------
total drift: -0.052233 0.000614 -0.010081
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -798.4148745174 eV
energy without entropy= -798.3541962135 energy(sigma->0) = -798.39464842
d Force = 0.3520462E+02[-0.688E+02, 0.139E+03] d Energy = 0.3878857E+02-0.358E+01
d Force =-0.1037111E+04[-0.188E+04,-0.190E+03] d Ewald =-0.1102468E+04 0.654E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: -38.788567 1 .order -35.204624 -139.221647 68.812399
(g-gl).g = 0.139E+03 g.g = 0.139E+03 gl.gl = 0.000E+00
g(Force) = 0.139E+03 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.69128 (harmonic = 0.66923) maximal distance =0.42912151
next E = -808.931148 (d E = -49.30484)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 5376
total energy-change (2. order) :-0.2947539E-02 (-0.3168745E+03)
number of electron 547.0000227 magnetization
augmentation part 33.2659274 magnetization
free energy = -0.798417823213E+03 energy without entropy= -0.798363159689E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 6216
total energy-change (2. order) :-0.1157402E+02 (-0.1492126E+02)
number of electron 547.0000237 magnetization
augmentation part 34.2836819 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6954
0.6954
free energy = -0.809991840830E+03 energy without entropy= -0.809936853407E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 6704
total energy-change (2. order) : 0.1275481E+01 (-0.1485582E+01)
number of electron 547.0000228 magnetization
augmentation part 33.7871403 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7391
0.7391 0.7391
free energy = -0.808716359502E+03 energy without entropy= -0.808661263263E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 6352
total energy-change (2. order) : 0.6853455E+00 (-0.1648023E+00)
number of electron 547.0000225 magnetization
augmentation part 33.5196053 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0685
0.7458 0.7458 1.7137
free energy = -0.808031013997E+03 energy without entropy= -0.808017215788E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 6848
total energy-change (2. order) :-0.6207985E+00 (-0.1126744E+01)
number of electron 547.0000233 magnetization
augmentation part 33.4845005 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0389
2.1079 0.8670 0.5903 0.5903
free energy = -0.808651812463E+03 energy without entropy= -0.808618836932E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 7672
total energy-change (2. order) : 0.7838251E+00 (-0.2146314E+00)
number of electron 547.0000226 magnetization
augmentation part 33.3143490 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0321
2.2836 0.8466 0.8466 0.5918 0.5918
free energy = -0.807867987379E+03 energy without entropy= -0.807836548821E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 6208
total energy-change (2. order) :-0.2782519E-01 (-0.3411685E-01)
number of electron 547.0000224 magnetization
augmentation part 33.3489266 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0355
2.3977 0.9712 0.9712 0.7905 0.5411 0.5411
free energy = -0.807895812570E+03 energy without entropy= -0.807877546887E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 6544
total energy-change (2. order) : 0.2252163E-01 (-0.1056331E-01)
number of electron 547.0000226 magnetization
augmentation part 33.4060014 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0115
2.4868 1.0426 1.0426 0.5473 0.5473 0.7071 0.7071
free energy = -0.807873290937E+03 energy without entropy= -0.807830438423E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
eigenvalue-minimisations : 6080
total energy-change (2. order) :-0.3146610E-02 (-0.4229283E-02)
number of electron 547.0000226 magnetization
augmentation part 33.3949192 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0542
2.6146 1.1888 1.1888 0.9492 0.9492 0.5398 0.5398 0.4637
free energy = -0.807876437547E+03 energy without entropy= -0.807843739779E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
eigenvalue-minimisations : 8400
total energy-change (2. order) :-0.2185854E-01 (-0.3519663E-01)
number of electron 547.0000229 magnetization
augmentation part 33.4785037 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0190
2.6724 1.5735 1.2158 0.8972 0.8972 0.5605 0.5605 0.5108 0.2831
free energy = -0.807898296084E+03 energy without entropy= -0.807842405991E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
eigenvalue-minimisations : 7104
total energy-change (2. order) : 0.3072432E-01 (-0.1963161E-01)
number of electron 547.0000227 magnetization
augmentation part 33.4284247 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0069
2.6280 1.6856 1.2463 0.9114 0.8458 0.8458 0.5651 0.5651 0.4912 0.2844
free energy = -0.807867571765E+03 energy without entropy= -0.807820595435E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
eigenvalue-minimisations : 6304
total energy-change (2. order) :-0.4513426E-02 (-0.8456511E-03)
number of electron 547.0000226 magnetization
augmentation part 33.4122952 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9971
2.5660 1.5830 1.1436 0.9346 0.9346 0.9463 0.9463 0.5668 0.5668 0.4873
0.2923
free energy = -0.807872085191E+03 energy without entropy= -0.807832111269E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
eigenvalue-minimisations : 5944
total energy-change (2. order) : 0.6895657E-04 (-0.1092823E-03)
number of electron 547.0000227 magnetization
augmentation part 33.4168758 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0267
2.5302 1.7954 1.2676 1.2676 0.9410 0.9410 0.8335 0.8335 0.5682 0.5682
0.4829 0.2909
free energy = -0.807872016235E+03 energy without entropy= -0.807830003960E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
eigenvalue-minimisations : 6552
total energy-change (2. order) : 0.1529362E-03 (-0.3770927E-04)
number of electron 547.0000227 magnetization
augmentation part 33.4194935 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0604
2.6046 1.7139 1.7139 1.2460 0.9072 0.9072 1.0106 0.8850 0.8850 0.5674
0.5674 0.4855 0.2911
free energy = -0.807871863298E+03 energy without entropy= -0.807828137878E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 15) ---------------------------------------
eigenvalue-minimisations : 5792
total energy-change (2. order) :-0.6910662E-04 (-0.4824258E-04)
number of electron 547.0000227 magnetization
augmentation part 33.4230532 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0885
2.5350 2.5350 1.4145 1.4145 0.9270 0.9270 0.5670 0.5670 0.8867 0.8867
0.9014 0.9014 0.4848 0.2911
free energy = -0.807871932405E+03 energy without entropy= -0.807826178380E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 16) ---------------------------------------
eigenvalue-minimisations : 5136
total energy-change (2. order) : 0.5152711E-04 (-0.2591687E-04)
number of electron 547.0000227 magnetization
augmentation part 33.4206985 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1102
2.6390 2.6390 1.4742 1.4742 0.9690 0.9690 0.9713 0.9713 0.5671 0.5671
0.8532 0.8532 0.9289 0.4848 0.2912
free energy = -0.807871880878E+03 energy without entropy= -0.807827487418E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 17) ---------------------------------------
eigenvalue-minimisations : 3968
total energy-change (2. order) :-0.6756196E-05 (-0.1666433E-05)
number of electron 547.0000227 magnetization
augmentation part 33.4206985 magnetization
free energy = -0.807871887634E+03 energy without entropy= -0.807827587444E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -49.8934 2 -50.2353 3 -49.8935 4 -51.1908 5 -49.6217
6 -51.0209 7 -86.2267 8 -87.0768 9 -87.8922 10 -88.0438
11 -86.7369 12 -85.8127 13 -88.2040 14 -87.2889 15 -86.9453
16 -86.7918 17 -87.7520 18 -87.1170 19 -87.4819 20 -87.3957
21 -88.3456 22 -87.5161 23 -88.6169 24 -86.9140 25 -88.8532
26 -87.7439 27 -88.5591 28 -87.9896 29 -87.4339 30 -88.4842
31 -88.2786 32 -88.2188 33 -87.5998 34 -87.0350 35 -87.9382
36 -87.6614 37 -89.3981 38 -87.3068 39 -87.7954 40 -33.7537
41 -33.6541 42 -33.8505 43 -33.8972 44 -33.7071 45 -34.7828
46 -35.0372 47 -34.7282 48 -33.6298 49 -33.9517 50 -34.8201
51 -34.6438 52 -32.8876 53 -31.9733 54 -37.7296 55 -32.9773
56 -33.6404 57 -33.4844 58 -38.0765 59 -32.9479 60 -37.9390
61 -33.3460 62 -37.2807 63 -37.3216 64 -37.9369 65 -73.7717
66 -73.6018 67 -73.0527 68 -72.9671 69 -73.0017 70 -73.7804
71 -72.5440 72 -72.7794 73 -72.7121 74 -74.5698 75 -72.3010
76 -72.1318 77 -73.0612 78 -73.4800 79 -73.3415 80 -72.9756
81 -73.9582 82 -73.7326 83 -72.9639 84 -72.4271 85 -73.9323
86 -73.4273 87 -73.5334 88 -74.1481 89 -72.8411 90 -72.5571
91 -73.4941 92 -73.0564 93 -73.0757 94 -73.5630 95 -73.2906
96 -72.9167 97 -72.6733 98 -73.4476 99 -72.9314 100 -73.6698
101 -73.9155 102 -74.7550 103 -72.8047 104 -72.4322 105 -73.8424
106 -72.9090 107 -72.4975 108 -74.3520 109 -73.0509 110 -73.8709
111 -72.7310 112 -73.2515 113 -72.1991 114 -72.5137 115 -73.0482
116 -72.5992 117 -73.3944 118 -72.5402 119 -72.8691 120 -73.9073
121 -74.0537 122 -75.0866 123 -73.7771 124 -73.2322 125 -74.2250
E-fermi : 3.1582 XC(G=0): -8.9234 alpha+bet : -9.3516
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.9350 2.00000
2 -19.5219 2.00000
3 -19.4400 2.00000
4 -19.1608 2.00000
5 -18.8003 2.00000
6 -18.5972 2.00000
7 -18.4594 2.00000
8 -18.3918 2.00000
9 -18.2325 2.00000
10 -18.1051 2.00000
11 -17.9561 2.00000
12 -17.9497 2.00000
13 -17.9273 2.00000
14 -17.8877 2.00000
15 -17.8153 2.00000
16 -17.6811 2.00000
17 -17.6744 2.00000
18 -17.6036 2.00000
19 -17.5789 2.00000
20 -17.4909 2.00000
21 -17.3971 2.00000
22 -17.3385 2.00000
23 -17.3301 2.00000
24 -17.2938 2.00000
25 -17.2755 2.00000
26 -17.2132 2.00000
27 -17.1663 2.00000
28 -17.1420 2.00000
29 -17.0932 2.00000
30 -17.0149 2.00000
31 -17.0086 2.00000
32 -16.9370 2.00000
33 -16.8428 2.00000
34 -16.8158 2.00000
35 -16.7306 2.00000
36 -16.7265 2.00000
37 -16.7069 2.00000
38 -16.6151 2.00000
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40 -16.5804 2.00000
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45 -16.3772 2.00000
46 -16.3043 2.00000
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50 -16.0885 2.00000
51 -16.0449 2.00000
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55 -15.8532 2.00000
56 -15.7440 2.00000
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61 -13.9782 2.00000
62 -10.2822 2.00000
63 -9.9464 2.00000
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66 -8.9999 2.00000
67 -8.9519 2.00000
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74 -7.1023 2.00000
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84 -6.2323 2.00000
85 -6.1626 2.00000
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89 -5.8401 2.00000
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91 -5.7401 2.00000
92 -5.6087 2.00000
93 -5.5484 2.00000
94 -5.4409 2.00000
95 -5.3871 2.00000
96 -5.2732 2.00000
97 -5.1667 2.00000
98 -5.1333 2.00000
99 -5.0862 2.00000
100 -4.9159 2.00000
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104 -4.6936 2.00000
105 -4.6335 2.00000
106 -4.5700 2.00000
107 -4.4621 2.00000
108 -4.4316 2.00000
109 -4.4098 2.00000
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111 -4.3268 2.00000
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113 -4.2402 2.00000
114 -4.1746 2.00000
115 -4.0933 2.00000
116 -4.0457 2.00000
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120 -3.9075 2.00000
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230 -0.1180 2.00000
231 -0.0484 2.00000
232 -0.0436 2.00000
233 -0.0235 2.00000
234 0.0025 2.00000
235 0.0440 2.00000
236 0.0749 2.00000
237 0.0796 2.00000
238 0.1099 2.00000
239 0.1542 2.00000
240 0.1577 2.00000
241 0.1747 2.00000
242 0.2267 2.00000
243 0.2570 2.00000
244 0.2830 2.00000
245 0.3203 2.00000
246 0.3418 2.00000
247 0.4075 2.00000
248 0.4335 2.00000
249 0.4503 2.00000
250 0.4840 2.00000
251 0.5143 2.00000
252 0.5271 2.00000
253 0.6008 2.00000
254 0.6498 2.00000
255 0.6767 2.00000
256 0.6913 2.00000
257 0.7545 2.00000
258 0.7948 2.00000
259 0.8631 2.00000
260 0.8970 2.00000
261 0.9463 2.00000
262 0.9937 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
9.710 12.901 0.001 0.000 -0.001 -0.002 -0.001 0.005
12.901 17.139 0.001 0.000 -0.002 -0.003 -0.001 0.006
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 696.13999 696.13999 696.13999
Ewald -6126.60564 -5785.46346 -6209.00405 -442.00847 625.46202 490.44325
Hartree 4326.56449 4745.48544 4219.51061 -311.61178 226.44708 422.33592
E(xc) -2441.20882 -2441.50357 -2441.60154 -0.11619 0.51132 -0.14997
Local -5967.47168 -6757.57179 -5778.85907 734.57823 -802.28870 -900.63256
n-local -490.32356 -501.04039 -480.24292 0.78265 16.78966 2.85380
augment 236.20452 239.35827 234.35159 0.65510 -2.37917 -0.38069
Kinetic 9664.26534 9711.56487 9654.87891 11.95149 -50.08219 -9.78062
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -102.4353545 -93.0306444 -104.8264820 -5.7689659 14.4600210 4.6891283
in kB -111.4225213 -101.1926888 -114.0234344 -6.2751062 15.7286710 5.1005290
external PRESSURE = -108.8795482 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1472.95
direct lattice vectors reciprocal lattice vectors
11.377909940 0.000000000 0.000000000 0.087889604 0.000000000 0.000000000
0.000000000 11.377909940 0.000000000 0.000000000 0.087889604 0.000000000
0.000000000 0.000000000 11.377909940 0.000000000 0.000000000 0.087889604
length of vectors
11.377909940 11.377909940 11.377909940 0.087889604 0.087889604 0.087889604
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.101E+03 -.100E+03 -.116E+03 -.105E+03 0.127E+03 0.117E+03 0.504E+01 -.279E+02 -.153E+01 0.181E-01 0.210E-02 -.124E-01
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0.504E+02 0.392E+02 0.596E+02 -.771E+02 -.302E+02 -.391E+02 0.262E+02 -.111E+02 -.194E+02 -.176E-01 0.329E-03 0.131E-01
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0.243E+02 -.372E+02 -.175E+02 -.923E+01 0.522E+02 0.361E+01 -.177E+02 -.140E+02 0.143E+02 -.989E-05 -.494E-03 -.204E-02
0.669E+02 -.994E+02 0.147E+03 -.776E+02 0.132E+03 -.149E+03 0.111E+02 -.330E+02 0.248E+01 -.123E-02 0.171E-03 0.401E-02
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0.173E+02 0.107E+03 -.111E+02 -.122E+02 -.127E+03 0.309E+02 -.621E+01 0.221E+02 -.218E+02 -.515E-02 -.355E-02 0.114E-01
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0.153E+02 0.168E+03 0.136E+03 -.871E+01 -.201E+03 -.142E+03 -.800E+01 0.340E+02 0.648E+01 0.222E-02 -.129E-02 0.432E-02
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0.507E+02 -.494E+02 0.366E+02 -.617E+02 0.789E+02 -.565E+02 0.840E+01 -.297E+02 0.175E+02 -.156E-02 -.453E-02 0.122E-01
0.713E+02 -.832E+02 0.412E+02 -.652E+02 0.737E+02 -.804E+02 -.138E+02 0.176E+01 0.270E+02 0.304E-02 -.359E-03 -.102E-02
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0.412E+02 0.313E+02 0.171E+03 -.499E+02 -.376E+02 -.195E+03 0.104E+02 0.700E+01 0.262E+02 0.204E-02 0.349E-02 0.212E-02
0.802E+02 0.192E+02 -.130E+03 -.981E+02 -.210E+02 0.150E+03 0.196E+02 0.184E+01 -.211E+02 0.861E-02 -.420E-02 -.177E-02
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-.859E+02 0.726E+02 -.690E+02 0.107E+03 -.725E+02 0.465E+02 -.224E+02 -.301E+01 0.204E+02 -.110E-01 0.858E-03 -.216E-01
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0.177E+03 0.976E+02 -.705E+02 -.215E+03 -.114E+03 0.708E+02 0.347E+02 0.151E+02 -.360E+01 -.142E-02 0.250E-02 0.807E-03
0.671E+02 0.119E+02 -.457E+02 -.750E+02 -.267E+02 0.592E+02 0.761E+01 0.157E+02 -.138E+02 0.269E-01 -.153E-01 -.387E-01
-.194E+03 -.871E+02 0.101E+03 0.216E+03 0.104E+03 -.124E+03 -.225E+02 -.175E+02 0.243E+02 0.381E-03 -.157E-03 0.427E-02
-.158E+03 -.212E+03 -.983E+02 0.174E+03 0.226E+03 0.121E+03 -.186E+02 -.134E+02 -.235E+02 -.106E-02 0.801E-03 -.408E-02
-.276E+02 0.141E+03 0.181E+03 0.123E+02 -.145E+03 -.212E+03 0.169E+02 0.442E+01 0.292E+02 -.193E-01 0.134E-01 0.344E-01
-----------------------------------------------------------------------------------------------
-.820E+01 0.233E+02 -.798E+02 0.627E-12 -.682E-12 0.000E+00 0.817E+01 -.233E+02 0.798E+02 -.127E-01 -.455E-01 -.206E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.49755 10.21444 1.62830 -0.418148 0.646036 -0.224657
4.52656 4.31395 3.06384 0.828623 0.404525 -0.253422
1.58809 3.43120 2.76663 -1.270825 1.107650 1.083968
2.57488 0.66939 1.79520 0.004571 -0.927353 0.228565
5.34501 5.92224 9.45440 -0.160612 -0.387890 -0.055289
11.31712 6.76109 10.62464 0.099048 0.197939 0.366254
8.96016 9.03934 1.81882 -1.909093 1.357039 3.198505
8.16082 0.45363 0.94013 -0.519497 -1.406801 0.483024
6.87162 4.79813 0.75314 -0.220652 0.687762 -0.473656
5.17327 0.37377 4.33502 -0.074576 0.235658 -0.390983
0.29534 2.54946 3.87325 -0.671207 2.234528 -2.061455
3.01148 3.69182 3.90049 -0.087566 -1.215668 0.505593
1.46544 0.21649 0.30030 2.026366 0.995388 -0.447490
2.57315 10.53049 3.04451 0.972389 -0.064728 0.281321
6.88367 6.17778 8.35845 -1.237564 -0.673018 -0.705930
5.13304 6.95129 11.00538 2.474945 -1.101917 -0.614477
11.11249 7.68700 8.98016 0.702580 -0.831050 -0.056835
1.52941 5.70463 10.65466 -2.571340 -0.762044 -3.559378
1.68946 3.03361 9.62971 0.165128 -2.519157 -2.872121
7.54280 2.47457 10.42884 5.269485 7.815654 12.753090
1.13440 9.52564 5.43469 0.708243 -2.936961 3.078572
10.26614 5.16336 3.99155 0.125360 1.374200 1.039721
5.53745 11.00945 8.40711 1.531680 1.986671 -0.281745
8.15462 7.23011 4.65964 0.074257 -1.500235 1.241761
8.33641 10.40425 9.56752 -0.838309 1.611647 -0.962930
5.99763 3.07380 3.14217 -0.673157 0.148190 0.956055
0.03161 10.39919 8.09125 0.405787 1.243281 -0.736086
6.07520 4.08352 6.14640 0.398492 1.706779 -0.043439
9.86168 1.72758 8.87439 2.584537 1.081249 -0.864185
3.58346 9.02694 7.15692 0.626914 -1.175150 -0.652583
8.11649 7.24159 11.02150 -0.845199 0.214149 -0.353273
10.59470 0.12955 2.33431 -0.099328 0.687486 -0.105971
2.28442 6.63439 8.42554 0.184784 -1.088845 0.073771
2.73112 7.71710 0.93522 2.663876 -1.222960 0.764006
5.38635 7.14332 5.75023 2.010071 -1.318657 1.095316
3.55768 3.98666 7.60192 2.393816 1.782235 3.227829
2.56818 -0.05678 9.22743 -1.515796 2.474131 1.555544
1.27921 7.27567 3.36450 -2.809712 -0.682782 1.487858
7.95608 0.76566 6.94460 -1.856575 -0.569237 -0.647481
7.01583 10.38258 2.62169 0.467441 -0.099887 -0.393394
6.72649 9.77811 0.94621 0.497601 0.194999 0.329586
4.82066 5.29975 3.52493 -0.017547 -0.970687 -0.607983
4.28735 4.56898 1.99426 0.011363 -0.461048 0.796418
1.20562 4.44000 2.47224 0.234661 -0.808021 0.081606
1.82505 2.89586 1.87390 0.226663 -0.031597 -0.667183
2.20367 1.52424 2.37879 0.189201 -0.587811 -0.602625
3.62971 0.91011 1.50921 -0.476578 -0.460361 -0.005998
5.21779 4.80931 9.66998 0.212189 1.396037 -0.035651
4.44495 6.13976 8.83127 1.556543 0.232130 0.783666
10.44814 6.10945 10.86604 0.270674 0.132874 -0.097955
0.03267 7.50510 0.09497 -0.252259 -0.578905 -0.795714
8.42736 7.83421 2.57780 0.291818 0.786054 0.249592
8.09962 6.35927 5.96921 0.120836 0.773738 -1.404756
0.71805 8.75185 1.60173 0.421852 0.007048 -0.743982
3.76002 8.70763 1.44950 0.010381 -0.058835 -0.090727
2.55176 9.39984 2.05243 -0.152371 1.119647 1.268713
1.02660 2.92360 8.23871 1.128654 0.323596 0.960046
3.68220 1.52015 5.65049 -2.481061 0.526916 -0.156795
3.36585 2.28600 4.34139 -0.655230 0.846477 -0.212488
1.28304 1.93176 5.88586 0.699010 -0.983376 0.775604
11.34392 2.18515 8.57076 -2.487007 -0.284778 0.433786
10.12030 6.34780 6.00822 -1.288608 1.940102 0.802541
9.93366 8.34404 5.65769 1.008831 -0.121842 1.378531
6.16053 1.27598 9.17124 3.133071 2.800733 0.614107
0.89134 3.99420 10.56515 0.289531 3.011706 1.926592
3.18550 3.51139 9.26748 1.638055 0.429083 -2.165094
6.93549 4.08200 10.51463 1.152612 -1.993891 3.268420
7.00759 1.51293 0.37762 2.006358 0.521712 -0.643475
10.10084 9.94733 2.69420 0.059731 1.792558 -1.209413
1.14010 10.26524 4.05406 2.187383 1.755379 -1.132375
0.31564 5.77383 3.09928 -1.067017 2.106937 2.154827
10.18529 3.42620 3.75150 1.604879 2.088692 0.629783
6.19156 0.77487 7.12587 1.914795 -2.035219 3.842844
4.15625 0.60998 9.08490 -0.385016 -3.267048 -1.083772
8.85330 6.07480 3.52067 0.990510 -0.734022 1.570308
10.52778 5.58982 5.66961 1.312154 -3.711728 -3.375546
9.06060 11.29825 10.89420 -2.818007 -1.256179 -0.565010
6.57860 10.68417 9.83510 0.213222 -0.190647 -3.165165
7.08822 3.50091 1.88032 -1.442246 1.887666 0.545122
4.57484 1.28297 5.60422 2.940555 -2.416900 -1.408949
1.39367 0.12263 7.95747 0.620391 -1.502843 2.395244
0.47976 9.19204 9.11161 -1.250768 0.004045 -0.717094
6.74328 3.18545 4.80289 -1.939169 1.245832 -0.057341
7.21147 4.77651 7.28538 -1.787290 0.069381 -0.301568
10.35149 0.05020 8.93073 0.135313 -0.889827 -0.956959
8.96020 2.13438 7.47894 -1.060006 -3.318741 -0.105575
2.55759 10.12510 6.39090 -0.671822 -2.583740 -0.445992
5.16606 9.71962 7.54924 -3.694486 -1.109138 -0.250382
8.13618 5.94192 0.82163 -0.885217 0.206820 -1.735111
6.54765 7.97415 11.10299 0.517645 -1.596926 0.174095
0.32873 1.02210 3.32139 -3.271343 -1.986551 -1.821872
9.18618 1.00131 2.24035 0.017299 -0.301940 -2.375955
0.67830 6.76161 7.77841 -0.151370 1.509221 1.928606
2.86723 8.26790 8.58866 1.276385 -0.002019 -3.593874
2.51123 6.03582 0.44115 0.316948 0.220658 2.230585
0.46473 8.43879 2.47085 -0.474639 -2.061935 1.207999
5.13422 5.41643 5.49535 1.996818 1.109107 1.382146
3.84847 7.88258 5.92122 2.799561 0.233616 1.037117
3.53270 5.66508 7.60257 -2.673141 1.082771 0.484218
2.45503 4.55186 5.31385 0.443007 -0.115644 0.498081
2.16386 10.41011 10.67516 0.375464 1.328800 -1.091389
1.80456 1.35461 10.19846 0.064797 0.394349 0.879590
1.33805 7.79298 5.08387 -1.180600 2.111080 -1.993982
2.71166 7.18751 2.70203 0.650358 -0.685271 -0.919209
6.84765 11.06653 4.69386 -1.427668 1.016542 0.278507
8.42148 10.66684 7.62020 -0.863264 0.924569 2.621472
9.23898 8.45376 5.03597 -2.606728 -0.232498 -2.323340
7.08348 1.81348 9.30161 -7.697201 -7.681535 -12.188379
0.78094 2.53677 5.37677 -1.653204 0.371120 0.309125
11.09121 9.75416 6.50867 2.866729 0.954523 0.279198
6.44782 7.66176 4.47414 0.478913 -0.683235 1.156134
4.03422 10.41980 4.04180 0.282777 2.397736 -1.289372
6.37323 7.44406 7.24828 -0.786113 -2.019183 -0.814445
8.15916 6.34408 9.45313 -0.676275 0.589512 1.117339
5.28880 1.43242 2.92362 1.709715 0.743134 2.211702
5.40109 5.74233 0.91508 1.702233 0.096703 -1.567825
4.91399 3.22305 7.09201 0.827342 1.937925 -0.230036
3.76835 7.85804 10.89755 1.024435 -0.673918 0.732318
9.35789 8.41683 0.42793 -0.883061 -2.907986 -2.152637
11.27246 0.19240 0.63952 0.227340 -0.445221 2.473838
2.34305 3.78480 6.65036 -3.076304 -1.423155 -3.338644
8.63756 8.73233 9.64779 -0.195079 0.856671 -0.362408
7.92336 0.67273 5.19394 -0.396764 -0.224693 0.602101
9.32581 2.44781 10.28289 -2.319912 -0.114891 -0.875378
9.50599 8.13696 8.50131 1.548531 -0.072274 -1.396054
-----------------------------------------------------------------------------------
total drift: -0.047283 0.003422 -0.005475
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -807.8718876341 eV
energy without entropy= -807.8275874436 energy(sigma->0) = -807.85712090
d Force = 0.1006769E+02[-0.111E+01, 0.212E+02] d Energy = 0.9457013E+01 0.611E+00
d Force = 0.5123867E+03[ 0.443E+03, 0.582E+03] d Ewald = 0.5132798E+03-0.893E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 5400
total energy-change (2. order) : 0.8704467E+02 (-0.1453480E+04)
number of electron 546.9999924 magnetization
augmentation part 35.3299616 magnetization
free energy = -0.720827212957E+03 energy without entropy= -0.720796859406E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 6136
total energy-change (2. order) :-0.8674204E+02 (-0.9353406E+02)
number of electron 546.9999921 magnetization
augmentation part 37.2554633 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7336
0.7336
free energy = -0.807569248156E+03 energy without entropy= -0.807535315396E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 6248
total energy-change (2. order) : 0.1093725E+02 (-0.4786795E+01)
number of electron 546.9999927 magnetization
augmentation part 35.9913930 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9282
0.9282 0.9282
free energy = -0.796631993719E+03 energy without entropy= -0.796588910135E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 6232
total energy-change (2. order) : 0.2182918E+01 (-0.2825012E+01)
number of electron 546.9999926 magnetization
augmentation part 35.0297160 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8894
1.0569 1.0569 0.5546
free energy = -0.794449076119E+03 energy without entropy= -0.794396814699E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 6472
total energy-change (2. order) : 0.9456972E+00 (-0.7813274E+00)
number of electron 546.9999927 magnetization
augmentation part 35.1656531 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8825
1.1975 1.1975 0.6646 0.4705
free energy = -0.793503378921E+03 energy without entropy= -0.793471673475E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 6584
total energy-change (2. order) : 0.1337494E+00 (-0.3835018E+00)
number of electron 546.9999926 magnetization
augmentation part 35.0446904 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9181
1.3839 1.1883 0.8364 0.8364 0.3454
free energy = -0.793369629529E+03 energy without entropy= -0.793329128195E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 7) ---------------------------------------
eigenvalue-minimisations : 7600
total energy-change (2. order) : 0.1895189E+00 (-0.7446713E+00)
number of electron 546.9999928 magnetization
augmentation part 34.9747833 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9919
1.9494 1.2899 0.8695 0.7599 0.7599 0.3225
free energy = -0.793180110656E+03 energy without entropy= -0.793127350340E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 8) ---------------------------------------
eigenvalue-minimisations : 6248
total energy-change (2. order) :-0.8617291E-01 (-0.1144647E+00)
number of electron 546.9999928 magnetization
augmentation part 34.9094859 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9513
2.1376 1.1766 0.8667 0.8667 0.6482 0.6482 0.3154
free energy = -0.793266283563E+03 energy without entropy= -0.793217709214E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 9) ---------------------------------------
eigenvalue-minimisations : 6688
total energy-change (2. order) :-0.5398597E-02 (-0.2117911E+00)
number of electron 546.9999929 magnetization
augmentation part 35.0366264 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9230
2.1479 1.1881 0.9170 0.9170 0.6823 0.6823 0.5508 0.2985
free energy = -0.793271682160E+03 energy without entropy= -0.793258750398E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 10) ---------------------------------------
eigenvalue-minimisations : 6432
total energy-change (2. order) : 0.1324597E+00 (-0.1064074E-01)
number of electron 546.9999928 magnetization
augmentation part 34.9946635 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9565
2.3739 1.2180 1.2180 0.9086 0.7813 0.7813 0.5118 0.5118 0.3040
free energy = -0.793139222427E+03 energy without entropy= -0.793082978250E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 11) ---------------------------------------
eigenvalue-minimisations : 6192
total energy-change (2. order) : 0.3268775E-01 (-0.9578443E-02)
number of electron 546.9999927 magnetization
augmentation part 34.9446447 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9510
2.3844 1.1867 1.1867 0.9148 0.9148 0.8032 0.8032 0.5060 0.5060 0.3041
free energy = -0.793106534672E+03 energy without entropy= -0.793045422829E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 12) ---------------------------------------
eigenvalue-minimisations : 6352
total energy-change (2. order) : 0.6097135E-02 (-0.4311817E-02)
number of electron 546.9999928 magnetization
augmentation part 34.9669284 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9262
2.3824 1.1591 1.1591 1.0768 1.0768 0.7273 0.7273 0.5868 0.4937 0.4937
0.3049
free energy = -0.793100437537E+03 energy without entropy= -0.793035238458E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 13) ---------------------------------------
eigenvalue-minimisations : 6344
total energy-change (2. order) : 0.5697662E-02 (-0.1011923E-02)
number of electron 546.9999928 magnetization
augmentation part 34.9767000 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9558
2.4139 1.4269 1.4269 1.0978 0.9906 0.7567 0.7567 0.6863 0.6863 0.3044
0.4616 0.4616
free energy = -0.793094739876E+03 energy without entropy= -0.793028537343E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 14) ---------------------------------------
eigenvalue-minimisations : 7200
total energy-change (2. order) : 0.5041493E-02 (-0.1016323E-02)
number of electron 546.9999927 magnetization
augmentation part 34.9664909 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9685
2.3999 1.6269 1.6269 1.0597 1.0597 0.8282 0.8282 0.7702 0.7702 0.4844
0.4844 0.3043 0.3471
free energy = -0.793089698383E+03 energy without entropy= -0.793017001790E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 15) ---------------------------------------
eigenvalue-minimisations : 6368
total energy-change (2. order) : 0.2058752E-02 (-0.6986762E-03)
number of electron 546.9999927 magnetization
augmentation part 34.9772280 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0276
2.3890 1.9316 1.9316 1.1641 1.1641 0.8700 0.8700 0.9096 0.7577 0.7577
0.4802 0.4802 0.3042 0.3768
free energy = -0.793087639631E+03 energy without entropy= -0.793019894020E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 16) ---------------------------------------
eigenvalue-minimisations : 6608
total energy-change (2. order) : 0.3633452E-03 (-0.1735728E-02)
number of electron 546.9999927 magnetization
augmentation part 34.9535142 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0600
2.5687 1.7969 1.7969 1.5981 1.5981 0.8720 0.8720 0.8323 0.8323 0.7550
0.7550 0.4761 0.4761 0.3041 0.3666
free energy = -0.793087276286E+03 energy without entropy= -0.793017862689E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 17) ---------------------------------------
eigenvalue-minimisations : 7576
total energy-change (2. order) : 0.2781940E-02 (-0.2024310E-02)
number of electron 546.9999927 magnetization
augmentation part 34.9676060 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0376
2.2423 2.2423 1.8236 1.8236 1.4641 0.8449 0.8449 0.7753 0.7753 0.8150
0.8150 0.4811 0.4811 0.3042 0.4761 0.3934
free energy = -0.793084494345E+03 energy without entropy= -0.793020153505E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 18) ---------------------------------------
eigenvalue-minimisations : 6264
total energy-change (2. order) : 0.3763501E-03 (-0.3042344E-03)
number of electron 546.9999927 magnetization
augmentation part 34.9673770 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9825
2.2710 2.2710 1.8302 1.8302 1.4330 0.8442 0.8442 0.8222 0.8222 0.7728
0.7728 0.4816 0.4816 0.3042 0.4136 0.4136 0.0949
free energy = -0.793084117995E+03 energy without entropy= -0.793021660823E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 19) ---------------------------------------
eigenvalue-minimisations : 6256
total energy-change (2. order) : 0.1852229E-03 (-0.2919530E-04)
number of electron 546.9999927 magnetization
augmentation part 34.9681123 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0143
2.3705 2.3705 1.7717 1.7717 1.3787 0.6919 0.6919 0.8571 0.8571 0.8023
0.8023 0.8188 0.8188 0.6152 0.4782 0.4782 0.3042 0.3781
free energy = -0.793083932772E+03 energy without entropy= -0.793022604084E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 20) ---------------------------------------
eigenvalue-minimisations : 7312
total energy-change (2. order) : 0.4129509E-03 (-0.5432907E-04)
number of electron 546.9999927 magnetization
augmentation part 34.9674246 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1553
3.8535 2.8262 2.0633 1.5856 1.5856 0.8869 0.8869 1.0131 0.9801 0.9801
0.7864 0.7864 0.7124 0.7124 0.6564 0.4775 0.4775 0.3042 0.3762
free energy = -0.793083519821E+03 energy without entropy= -0.793023801173E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 21) ---------------------------------------
eigenvalue-minimisations : 7824
total energy-change (2. order) : 0.6029781E-03 (-0.7388918E-03)
number of electron 546.9999927 magnetization
augmentation part 34.9679264 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1345
3.1519 3.1519 2.2554 1.5115 1.5115 1.1984 0.9981 0.9981 0.8373 0.8373
0.8152 0.8152 0.9080 0.7039 0.7039 0.6575 0.4776 0.4776 0.3042 0.3762
free energy = -0.793082916843E+03 energy without entropy= -0.793026429710E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 22) ---------------------------------------
eigenvalue-minimisations : 6104
total energy-change (2. order) :-0.5522533E-04 (-0.1807532E-03)
number of electron 546.9999927 magnetization
augmentation part 34.9721203 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1434
3.7271 2.6241 2.6241 1.4759 1.4759 1.2644 1.2644 0.8866 0.8866 0.9822
0.9822 0.8038 0.8038 0.7459 0.7459 0.4777 0.4777 0.5412 0.5412 0.3042
0.3762
free energy = -0.793082972068E+03 energy without entropy= -0.793027797534E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 23) ---------------------------------------
eigenvalue-minimisations : 6104
total energy-change (2. order) : 0.2604868E-04 (-0.1322418E-04)
number of electron 546.9999927 magnetization
augmentation part 34.9711212 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1414
4.2335 2.5132 2.5132 1.4651 1.4651 1.1367 1.1367 0.9612 0.9612 1.1083
0.8093 0.8093 0.8190 0.7329 0.7329 0.7090 0.6847 0.6847 0.4777 0.4777
0.3042 0.3763
free energy = -0.793082946020E+03 energy without entropy= -0.793027329326E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 24) ---------------------------------------
eigenvalue-minimisations : 4384
total energy-change (2. order) : 0.2614330E-04 (-0.9599519E-05)
number of electron 546.9999927 magnetization
augmentation part 34.9693939 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1476
4.3718 2.4739 2.4739 1.4981 1.3369 1.3369 1.1341 1.1341 0.9806 0.9806
0.9095 0.9095 0.7818 0.7818 0.9024 0.7617 0.7617 0.4777 0.4777 0.6142
0.6142 0.3042 0.3763
free energy = -0.793082919876E+03 energy without entropy= -0.793026786945E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 25) ---------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) :-0.1085066E-04 (-0.1658653E-05)
number of electron 546.9999927 magnetization
augmentation part 34.9696700 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2004
4.7597 2.5617 2.1774 2.1774 1.6656 1.6656 1.2135 1.2135 0.9271 0.9271
0.7961 0.7961 0.8659 0.8659 0.9492 0.7738 0.7738 0.7832 0.4777 0.4777
0.6408 0.6408 0.3042 0.3763
free energy = -0.793082930727E+03 energy without entropy= -0.793026976953E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 26) ---------------------------------------
eigenvalue-minimisations : 3832
total energy-change (2. order) : 0.4942296E-05 (-0.3392806E-05)
number of electron 546.9999927 magnetization
augmentation part 34.9696700 magnetization
free energy = -0.793082925785E+03 energy without entropy= -0.793026816820E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -50.1171 2 -50.4740 3 -50.2688 4 -51.0163 5 -50.0335
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116 -73.3907 117 -73.8836 118 -73.1081 119 -72.1117 120 -73.6156
121 -73.5404 122 -73.0284 123 -73.9855 124 -74.1987 125 -72.4997
E-fermi : 3.5281 XC(G=0): -8.7905 alpha+bet : -9.3516
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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250 0.3423 2.00000
251 0.4202 2.00000
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255 0.6271 2.00000
256 0.6726 2.00000
257 0.6878 2.00000
258 0.7392 2.00000
259 0.7810 2.00000
260 0.8176 2.00000
261 0.8621 2.00000
262 0.9750 2.00000
263 1.0347 2.00000
264 1.2810 2.00000
265 1.3441 2.00000
266 1.5018 2.00000
267 1.5253 2.00000
268 1.6896 2.00000
269 1.7049 2.00000
270 1.7959 2.00000
271 2.0166 2.00000
272 2.5567 2.00000
273 2.8470 2.00002
274 3.5676 0.67273
275 3.6013 0.42362
276 3.6795 0.04334
277 3.8017 -0.06574
278 5.1351 -0.00000
279 5.2332 -0.00000
280 5.7151 -0.00000
281 5.8754 -0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
9.728 12.925 0.000 0.001 -0.001 -0.000 -0.004 0.004
12.925 17.172 0.000 0.002 -0.002 -0.000 -0.005 0.006
0.000 0.000 -3.910 -0.001 -0.002 7.652 0.002 0.003
0.001 0.002 -0.001 -3.915 -0.000 0.002 7.661 0.001
-0.001 -0.002 -0.002 -0.000 -3.912 0.003 0.001 7.655
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-0.004 -0.005 0.002 7.661 0.001 -0.003 -17.100 -0.001
0.004 0.006 0.003 0.001 7.655 -0.005 -0.001 -17.089
total augmentation occupancy for first ion, spin component: 1
7.655 -3.306 -0.014 0.057 -0.105 -0.002 0.011 -0.015
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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 696.13999 696.13999 696.13999
Ewald -5661.98793 -5184.33132 -6001.47786 -334.34841 485.50038 168.06007
Hartree 4771.21483 5207.77555 4442.84467 -244.38092 173.75757 349.74327
E(xc) -2472.50342 -2473.09761 -2471.99730 0.05899 0.63250 -0.36125
Local -6840.89529 -7813.43704 -6207.01157 572.89351 -625.93513 -561.12977
n-local -489.50436 -488.82304 -489.12502 -2.85024 11.31498 -5.26912
augment 245.64731 249.89596 245.62324 -0.62805 -1.87232 2.24213
Kinetic 9809.28832 9836.89290 9791.81531 3.27045 -50.26448 12.37352
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 57.3994572 31.0153826 6.8114722 -5.9846771 -6.8665053 -34.3411494
in kB 62.4353991 33.7365174 7.4090768 -6.5097428 -7.4689382 -37.3540705
external PRESSURE = 34.5269978 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1472.95
direct lattice vectors reciprocal lattice vectors
11.377909940 0.000000000 0.000000000 0.087889604 0.000000000 0.000000000
0.000000000 11.377909940 0.000000000 0.000000000 0.087889604 0.000000000
0.000000000 0.000000000 11.377909940 0.000000000 0.000000000 0.087889604
length of vectors
11.377909940 11.377909940 11.377909940 0.087889604 0.087889604 0.087889604
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.298E+02 0.151E+03 0.150E+03 -.480E+02 -.146E+03 -.173E+03 0.185E+02 -.683E+01 0.213E+02 -.120E-01 0.793E-02 0.127E-01
-----------------------------------------------------------------------------------------------
-.651E+02 0.278E+02 0.289E+02 -.405E-12 -.568E-13 0.341E-12 0.651E+02 -.277E+02 -.288E+02 -.298E-02 -.305E-01 -.162E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.49335 10.25545 1.61169 -1.319009 -0.234447 0.708761
4.56271 4.29817 3.06402 -0.558583 -0.905306 0.103714
1.53530 3.46232 2.81736 1.156795 -1.779458 -1.452973
2.56373 0.61170 1.78594 0.981052 -0.191566 0.496995
5.37418 5.93768 9.47735 0.578387 -0.775963 -0.990659
11.32615 6.76641 10.61429 -0.438561 -0.427640 -0.274726
8.91393 9.12734 1.95217 -1.482796 -2.163558 -2.592891
8.12762 0.42705 0.94948 1.048264 -3.192128 -0.089523
6.87103 4.83034 0.74437 -0.341504 3.055082 1.808937
5.15267 0.38380 4.32504 4.094274 -3.792922 -6.068646
0.21957 2.63844 3.80326 1.227001 -1.427869 -2.109468
3.00241 3.67929 3.93056 -0.011173 0.058542 -0.151265
1.54046 0.19586 0.29129 -0.938906 2.560320 2.858219
2.62553 10.53985 3.12490 -0.251054 -0.158676 -1.745282
6.85734 6.14015 8.32697 -1.163158 -0.188838 -0.226658
5.21493 6.92767 10.99287 2.086739 -1.058010 -1.173308
11.14923 7.66932 8.96715 -2.238852 1.317079 1.670762
1.44189 5.64277 10.56619 1.448580 4.023876 -0.353855
1.72270 2.97757 9.54729 -0.265116 1.516865 1.565308
7.79166 2.83680 11.03676 8.786981 -15.186148 -2.172494
1.17464 9.37890 5.54357 1.491353 3.247107 -0.797037
10.25729 5.21647 4.04309 0.657700 -0.443508 -6.489036
5.59672 11.02866 8.34395 0.348580 0.484888 -0.095332
8.16671 7.20674 4.66612 -3.028524 -4.533147 0.268532
8.31469 10.50352 9.52134 -3.048208 -0.693581 -2.885968
6.00091 3.06751 3.18390 -1.968418 0.694762 1.651194
0.04075 10.44165 8.07378 1.178857 -1.124098 -0.199026
6.11359 4.14731 6.14131 -1.108196 1.064890 -0.567953
9.88650 1.76433 8.87180 -0.761202 -1.601559 -2.165011
3.62085 8.95772 7.11204 1.163555 1.253735 -1.230477
8.07162 7.24345 10.99153 1.900062 1.228395 -0.463996
10.57485 0.15980 2.35460 0.030090 0.895055 -4.061349
2.30868 6.62012 8.37852 -2.024460 1.801138 2.597457
2.89932 7.58737 0.94735 1.292485 -0.894897 2.684947
5.47044 7.09490 5.79438 1.035123 0.303091 0.564837
3.70027 4.08270 7.73162 -4.475313 2.006521 -3.004376
2.51226 0.00368 9.29160 2.552911 2.508993 -0.985566
1.18903 7.23799 3.42527 2.191584 -2.409039 1.011452
7.86464 0.71817 6.90024 -2.031352 -0.497926 3.213408
7.03946 10.37868 2.60884 -0.036290 0.106305 0.075240
6.74464 9.78242 0.95701 0.156761 0.010399 0.013680
4.82163 5.25667 3.49005 0.388929 0.361592 0.209261
4.28262 4.54424 2.03277 -0.095858 -0.306024 -0.069120
1.22055 4.40128 2.47033 -0.571895 1.523433 -0.432744
1.83349 2.90457 1.84096 -0.418192 1.055720 1.564768
2.21856 1.48699 2.34764 -0.156545 -0.347418 -0.534104
3.61444 0.88755 1.50441 -0.392284 -0.527071 0.126963
5.22519 4.86892 9.66964 0.205880 -0.118690 0.358698
4.53489 6.15925 8.87982 -0.527257 0.680448 -0.457428
10.45864 6.10964 10.86357 0.232343 0.332186 -0.165495
0.01941 7.48328 0.06055 -0.104255 0.013218 0.034961
8.43960 7.86201 2.59439 0.074296 0.584514 0.773392
8.10479 6.38523 5.91327 0.394756 0.045578 -0.214176
0.73114 8.73881 1.59143 -0.424326 -1.669382 3.093781
3.78393 8.72818 1.44720 -0.324419 -0.353159 -0.050498
2.54193 9.45728 2.11615 0.002102 0.525484 0.885634
1.09288 2.94177 8.26705 0.036114 0.099335 -0.519987
3.62015 1.53308 5.64284 4.488125 -1.604678 -0.936075
3.33232 2.31115 4.33711 -0.371052 -0.199864 0.303670
1.29036 1.92749 5.90161 -2.035656 1.684569 -2.116400
11.23389 2.17016 8.58587 -0.511730 0.931282 0.178512
10.08888 6.38972 6.03078 1.840848 -4.423572 -2.272180
9.94012 8.35602 5.68924 -3.523895 0.397149 -2.515813
6.35617 1.49038 9.24369 -136.497454 -25.643332 77.362800
0.95191 4.12635 10.61512 0.962015 -4.024851 -1.405947
3.23143 3.51670 9.13026 -0.343928 -1.170184 2.076177
7.01960 3.93750 10.73440 -7.689817 11.294791 -2.311048
7.16576 1.51428 0.30289 -1.054179 1.699760 1.096008
9.99687 10.13552 2.59312 0.775569 -3.591202 1.234071
1.34300 10.22859 4.10067 -0.230917 1.387993 1.017102
0.22261 5.94065 3.25522 -0.760013 -0.808174 0.706031
10.32325 3.57445 3.79611 -2.052504 1.607230 -0.709026
6.22083 0.52316 7.10335 -0.574100 -0.330531 -0.249565
4.13373 0.41012 9.01761 -1.849409 -1.219765 -0.038492
8.93330 6.03178 3.66661 -2.053402 0.573661 -0.745522
10.55293 5.44249 5.46298 -0.264128 4.808041 11.030940
8.80314 11.20104 10.90924 0.751794 0.121586 -0.425387
6.59873 10.66449 9.62568 -0.436123 -1.312489 -0.168546
6.96928 3.65389 1.92004 0.405315 0.127112 -0.034989
4.67608 1.10885 5.47102 -8.104116 6.328460 8.433033
1.35957 0.09099 8.18608 1.880818 -0.603306 -1.217458
0.35156 9.19802 9.02356 1.635740 0.324916 1.201100
6.59329 3.28426 4.79772 -0.164869 0.398681 -0.049391
7.06967 4.80177 7.25746 1.410153 0.139118 1.503563
10.56222 0.08464 8.90912 -4.494069 2.160921 0.983647
8.92057 1.90924 7.49219 0.404733 -0.896925 -0.048918
2.56027 9.87987 6.30202 -1.017383 -0.081934 0.346219
4.93435 9.72835 7.57469 0.391247 0.947197 0.864906
8.05009 5.95557 0.68769 0.733410 -1.182311 0.461664
6.57205 7.83368 11.11587 -0.517218 1.358342 0.258366
0.07673 1.06818 3.18422 1.523569 2.702615 2.878802
9.21178 0.93808 2.08146 -2.130449 2.326400 -1.707410
0.67715 6.85845 7.93664 1.696775 -1.076319 -1.881032
2.95065 8.23900 8.32795 -1.793019 -2.920499 1.882511
2.44744 6.02648 0.49065 -1.133250 -0.276289 -0.639633
0.53133 8.23760 2.49908 -3.449530 5.300333 -6.096039
5.28718 5.49416 5.60539 -0.228465 -0.705434 -0.545641
4.05531 7.90568 6.01491 1.809739 -2.159928 -2.316209
3.32205 5.69266 7.62264 1.313900 -0.687631 -1.117035
2.49359 4.52929 5.32428 0.455494 0.277837 0.054664
2.18017 10.56559 10.62146 0.464704 -2.647824 0.320454
1.78156 1.43786 10.25634 0.557674 0.687093 0.437204
1.24457 7.94063 4.93617 -0.690937 -2.948792 0.089175
2.66291 7.16221 2.70012 0.479484 -0.742934 -0.222100
6.74045 11.13266 4.70766 0.683374 0.005109 0.017265
8.19852 10.69898 7.66466 2.762130 -0.606978 2.722586
9.10645 8.37406 4.94680 5.790811 3.888339 3.047348
6.80849 1.57629 8.98828 137.650439 28.562192 -74.768013
0.60838 2.42088 5.28591 1.966920 -2.099246 4.659614
11.30277 9.82743 6.54720 0.199247 0.197888 -1.108221
6.49158 7.58895 4.58443 0.964357 0.104227 -0.830412
4.05009 10.59414 3.94390 0.964176 0.208013 -0.683675
6.32551 7.27894 7.18592 0.889402 -0.339812 1.770558
7.98851 6.22834 9.55923 0.999127 1.279456 -0.544496
5.39564 1.48122 3.09090 1.466013 1.443880 -0.930969
5.54864 5.75584 0.77985 -1.241890 -0.399700 0.362411
4.92845 3.42044 7.10056 2.889913 -0.884652 -1.388193
3.88195 7.80210 10.94854 -0.163578 -0.235464 -0.079099
9.29175 8.26440 0.47911 -1.681049 -0.350125 0.444162
11.37419 0.18349 0.80456 0.624060 -0.856116 -0.208709
2.31705 3.78867 6.58946 0.982775 -1.362911 0.563725
8.62163 8.87031 9.52140 -0.866959 -0.187231 1.437782
7.90480 0.66273 5.26443 -1.080468 -0.322210 -2.517580
9.18955 2.43491 10.17901 -0.416467 1.168586 1.450526
9.68401 8.22566 8.36659 0.372324 -1.896085 -1.917847
-----------------------------------------------------------------------------------
total drift: -0.014553 0.019127 0.048040
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -793.0829257849 eV
energy without entropy= -793.0268168204 energy(sigma->0) = -793.06422280
d Force =-0.9053160E+01[-0.763E+02, 0.582E+02] d Energy =-0.1478896E+02 0.574E+01
d Force =-0.1220542E+04[-0.157E+04,-0.871E+03] d Ewald =-0.1273276E+04 0.527E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: 14.788962 1 .order 9.053160 -58.207107 76.313428
(g-gl).g = 0.570E+02 g.g = 0.606E+02 gl.gl = 0.139E+03
g(Force) = 0.606E+02 g(Stress)= 0.000E+00 ortho = 0.359E+01
gamma = 0.40927
trial = 0.93826
opt step = 0.34985 (harmonic = 0.40598) maximal distance =0.22667731
next E = -818.426557 (d E = -10.55467)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 5376
total energy-change (2. order) :-0.5826408E+01 (-0.5855125E+03)
number of electron 546.9999763 magnetization
augmentation part 33.5669547 magnetization
free energy = -0.798909338724E+03 energy without entropy= -0.798868463641E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 6208
total energy-change (2. order) :-0.2577865E+02 (-0.4193696E+02)
number of electron 546.9999771 magnetization
augmentation part 35.6625635 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6359
0.6359
free energy = -0.824687986271E+03 energy without entropy= -0.824607527318E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 6672
total energy-change (2. order) : 0.4421380E+01 (-0.3415547E+01)
number of electron 546.9999768 magnetization
augmentation part 34.6934122 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6614
0.6614 0.6614
free energy = -0.820266606627E+03 energy without entropy= -0.820213006531E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
eigenvalue-minimisations : 6336
total energy-change (2. order) : 0.1225102E+01 (-0.7024859E+00)
number of electron 546.9999771 magnetization
augmentation part 34.4707523 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8715
1.1060 1.1060 0.4026
free energy = -0.819041504430E+03 energy without entropy= -0.819010070396E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 5) ---------------------------------------
eigenvalue-minimisations : 6112
total energy-change (2. order) : 0.4055263E+00 (-0.1127097E+01)
number of electron 546.9999765 magnetization
augmentation part 33.9299325 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9337
1.4990 0.9386 0.9386 0.3586
free energy = -0.818635978125E+03 energy without entropy= -0.818579572227E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 6) ---------------------------------------
eigenvalue-minimisations : 6480
total energy-change (2. order) : 0.3122795E+00 (-0.7191612E-01)
number of electron 546.9999765 magnetization
augmentation part 33.9361996 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1259
2.3000 1.0355 1.0355 0.8929 0.3657
free energy = -0.818323698596E+03 energy without entropy= -0.818275757510E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 7) ---------------------------------------
eigenvalue-minimisations : 6664
total energy-change (2. order) :-0.3371578E+00 (-0.5906182E+00)
number of electron 546.9999771 magnetization
augmentation part 34.1135720 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0413
2.3797 0.9251 0.9251 0.3790 0.9236 0.7154
free energy = -0.818660856363E+03 energy without entropy= -0.818604758568E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 8) ---------------------------------------
eigenvalue-minimisations : 7432
total energy-change (2. order) : 0.3727010E+00 (-0.3277658E-01)
number of electron 546.9999769 magnetization
augmentation part 34.0348123 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0644
2.4808 1.0431 1.0431 0.8999 0.8999 0.3755 0.7081
free energy = -0.818288155375E+03 energy without entropy= -0.818208667383E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 9) ---------------------------------------
eigenvalue-minimisations : 6280
total energy-change (2. order) :-0.1775299E-01 (-0.2695818E-01)
number of electron 546.9999766 magnetization
augmentation part 33.9894918 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0726
2.5058 1.1576 1.1576 0.9667 0.9667 0.3739 0.7264 0.7264
free energy = -0.818305908363E+03 energy without entropy= -0.818246428927E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 10) ---------------------------------------
eigenvalue-minimisations : 7704
total energy-change (2. order) :-0.2083890E-02 (-0.4894716E-01)
number of electron 546.9999769 magnetization
augmentation part 34.0653390 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0122
2.4800 1.2357 1.2357 0.7633 0.7633 0.8897 0.8897 0.3704 0.4818
free energy = -0.818307992253E+03 energy without entropy= -0.818234603801E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 11) ---------------------------------------
eigenvalue-minimisations : 6664
total energy-change (2. order) : 0.1696179E-01 (-0.2082287E-01)
number of electron 546.9999767 magnetization
augmentation part 34.0130141 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0726
2.6269 1.9450 1.1298 0.8457 0.8457 0.9235 0.9235 0.3700 0.5580 0.5580
free energy = -0.818291030464E+03 energy without entropy= -0.818214801719E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 12) ---------------------------------------
eigenvalue-minimisations : 7240
total energy-change (2. order) :-0.6085109E-02 (-0.6034229E-02)
number of electron 546.9999768 magnetization
augmentation part 34.0437003 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0876
2.6753 1.9220 1.3603 1.0094 1.0094 0.7748 0.7748 0.8275 0.8275 0.3662
0.4168
free energy = -0.818297115573E+03 energy without entropy= -0.818217688114E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 13) ---------------------------------------
eigenvalue-minimisations : 7144
total energy-change (2. order) : 0.5375113E-02 (-0.4082256E-02)
number of electron 546.9999767 magnetization
augmentation part 34.0216905 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0835
2.6749 1.8859 1.5802 0.7989 0.7989 0.9552 0.9552 0.9092 0.8355 0.8355
0.3651 0.4074
free energy = -0.818291740459E+03 energy without entropy= -0.818213676678E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 14) ---------------------------------------
eigenvalue-minimisations : 6224
total energy-change (2. order) :-0.1483720E-02 (-0.2069997E-03)
number of electron 546.9999767 magnetization
augmentation part 34.0155381 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0526
2.5712 1.7902 1.7902 0.9287 0.9287 1.0611 0.7162 0.7162 0.8379 0.8379
0.7179 0.3664 0.4211
free energy = -0.818293224179E+03 energy without entropy= -0.818216992834E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 15) ---------------------------------------
eigenvalue-minimisations : 6120
total energy-change (2. order) : 0.3610811E-03 (-0.3425611E-04)
number of electron 546.9999767 magnetization
augmentation part 34.0175339 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1878
2.8308 2.8308 1.9155 0.9940 0.9940 1.1008 1.0178 1.0178 0.7904 0.7904
0.7839 0.7839 0.3659 0.4138
free energy = -0.818292863098E+03 energy without entropy= -0.818215833150E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 16) ---------------------------------------
eigenvalue-minimisations : 6640
total energy-change (2. order) : 0.2191027E-03 (-0.6841854E-04)
number of electron 546.9999767 magnetization
augmentation part 34.0216750 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2064
3.4647 2.6519 1.9056 1.3461 1.0071 1.0071 0.7839 0.7839 0.9766 0.9766
0.8347 0.8347 0.7432 0.3659 0.4141
free energy = -0.818292643995E+03 energy without entropy= -0.818214450769E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 17) ---------------------------------------
eigenvalue-minimisations : 6184
total energy-change (2. order) :-0.1019650E-03 (-0.2560145E-04)
number of electron 546.9999768 magnetization
augmentation part 34.0241945 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1738
3.7262 2.5669 1.7735 1.4364 0.9820 0.9820 0.7951 0.7951 0.9816 0.9816
0.8973 0.8973 0.7414 0.3659 0.4150 0.4440
free energy = -0.818292745960E+03 energy without entropy= -0.818214087240E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 18) ---------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) : 0.8941792E-05 (-0.1643994E-05)
number of electron 546.9999768 magnetization
augmentation part 34.0241945 magnetization
free energy = -0.818292737018E+03 energy without entropy= -0.818214183085E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -49.9760 2 -50.2945 3 -50.0174 4 -51.1364 5 -49.7718
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121 -73.8528 122 -74.2041 123 -73.8075 124 -73.8808 125 -73.4751
E-fermi : 3.3578 XC(G=0): -8.8742 alpha+bet : -9.3516
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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271 1.6380 2.00000
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275 3.4355 0.39435
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333 9.3550 0.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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 696.13999 696.13999 696.13999
Ewald -5968.60039 -5572.98292 -6190.23576 -401.62269 562.10016 376.74126
Hartree 4470.71347 4893.94439 4280.54684 -288.89075 207.78988 398.17929
E(xc) -2451.26430 -2451.66767 -2451.04598 0.01959 0.76984 -0.04331
Local -6265.63637 -7113.86288 -5872.06999 679.29510 -727.68013 -772.50285
n-local -498.04197 -504.62706 -496.66124 -2.22668 10.83362 -3.51506
augment 240.85596 244.31309 240.21167 -0.02370 -2.10119 0.31152
Kinetic 9704.25738 9747.29055 9697.70853 7.59853 -50.56319 -2.91520
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -71.5762267 -61.4524993 -95.4059395 -5.8505928 1.1489921 -3.7443470
in kB -77.8559676 -66.8440349 -103.7763805 -6.3638946 1.2497990 -4.0728573
external PRESSURE = -82.8254610 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1472.95
direct lattice vectors reciprocal lattice vectors
11.377909940 0.000000000 0.000000000 0.087889604 0.000000000 0.000000000
0.000000000 11.377909940 0.000000000 0.000000000 0.087889604 0.000000000
0.000000000 0.000000000 11.377909940 0.000000000 0.000000000 0.087889604
length of vectors
11.377909940 11.377909940 11.377909940 0.087889604 0.087889604 0.087889604
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.174E+03 0.480E+02 -.501E+01 0.203E+03 -.534E+02 0.873E+01 -.288E+02 0.466E+01 -.423E+01 -.143E-01 0.409E-01 -.717E-01
0.164E+01 0.168E+03 0.144E+03 0.570E+01 -.201E+03 -.150E+03 -.819E+01 0.336E+02 0.562E+01 -.121E-01 0.963E-03 -.134E-01
-.410E+02 0.957E+02 0.133E+03 0.471E+02 -.122E+03 -.141E+03 -.563E+01 0.268E+02 0.109E+02 -.160E-01 0.496E-01 -.372E-01
0.308E+02 -.654E+02 0.264E+02 -.365E+02 0.951E+02 -.423E+02 0.666E+01 -.290E+02 0.162E+02 0.434E-02 0.246E-02 -.404E-01
0.280E+02 -.137E+03 -.158E+02 0.117E+02 0.152E+03 -.356E+01 -.277E+02 -.779E+01 0.212E+02 -.125E-01 0.129E-01 0.500E-02
0.936E+02 0.204E+02 -.966E+02 -.107E+03 0.316E+01 0.111E+03 0.130E+02 -.243E+02 -.121E+02 0.906E-02 -.532E-03 -.833E-02
0.118E+03 -.371E+02 0.114E+03 -.144E+03 0.311E+02 -.123E+03 0.278E+02 0.665E+01 0.971E+01 0.350E-01 0.230E-01 -.370E-01
0.167E+02 -.684E+02 0.189E+03 -.246E+02 0.832E+02 -.212E+03 0.846E+01 -.152E+02 0.230E+02 -.205E-01 0.284E-03 -.194E-01
-.635E+02 0.855E+02 0.118E+03 0.678E+02 -.108E+03 -.107E+03 -.378E+01 0.242E+02 -.122E+02 -.144E-01 -.162E-01 -.257E-01
-.922E+02 -.733E+02 0.264E+01 0.982E+02 0.970E+02 0.200E+01 -.638E+01 -.251E+02 -.480E+01 -.390E-01 -.111E-01 -.184E-01
-.142E+03 0.142E+03 0.431E+02 0.162E+03 -.155E+03 -.434E+02 -.196E+02 0.139E+02 0.831E+00 -.346E-01 -.655E-01 0.225E-01
0.399E+02 0.283E+02 0.187E+03 -.484E+02 -.347E+02 -.210E+03 0.101E+02 0.736E+01 0.247E+02 -.120E-01 -.469E-02 -.464E-02
0.101E+03 0.219E+02 -.141E+03 -.119E+03 -.229E+02 0.161E+03 0.194E+02 0.791E+00 -.205E+02 -.364E-01 0.138E-01 0.791E-02
-.364E+02 0.917E+02 -.503E+02 0.459E+02 -.122E+03 0.537E+02 -.794E+01 0.310E+02 -.403E+01 -.935E-02 0.108E-02 -.163E-02
0.490E+01 -.116E+03 -.375E+02 -.163E+02 0.137E+03 0.191E+02 0.121E+02 -.216E+02 0.187E+02 -.788E-01 0.770E-02 0.667E-01
-.889E+02 0.677E+02 -.705E+02 0.110E+03 -.670E+02 0.525E+02 -.226E+02 -.248E+01 0.171E+02 0.405E-01 -.126E-01 0.746E-01
-.228E+02 -.646E+02 0.203E+02 -.200E+01 0.654E+02 -.344E+02 0.250E+02 -.140E+01 0.156E+02 0.309E-01 -.129E-01 0.139E-01
0.175E+03 0.109E+03 -.761E+02 -.208E+03 -.126E+03 0.817E+02 0.323E+02 0.156E+02 -.694E+01 0.473E-02 0.208E-03 -.325E-02
0.602E+02 0.307E+02 -.429E+02 -.665E+02 -.481E+02 0.525E+02 0.566E+01 0.181E+02 -.900E+01 -.932E-01 0.370E-01 0.124E+00
-.203E+03 -.871E+02 0.113E+03 0.226E+03 0.103E+03 -.139E+03 -.230E+02 -.159E+02 0.248E+02 -.491E-02 0.422E-02 -.125E-01
-.164E+03 -.202E+03 -.818E+02 0.182E+03 0.213E+03 0.994E+02 -.192E+02 -.103E+02 -.174E+02 0.600E-02 0.635E-02 0.893E-02
-.719E+01 0.146E+03 0.168E+03 -.966E+01 -.147E+03 -.195E+03 0.183E+02 -.332E+00 0.255E+02 0.673E-01 -.503E-01 -.115E+00
-----------------------------------------------------------------------------------------------
-.123E+02 0.342E+02 -.234E+02 -.652E-12 0.284E-12 0.568E-12 0.123E+02 -.343E+02 0.233E+02 0.429E-01 0.167E+00 0.479E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.49599 10.22973 1.62211 -0.742533 0.426669 0.073816
4.54004 4.30807 3.06391 0.309084 -0.054656 -0.089525
1.56840 3.44280 2.78555 -0.419630 0.024140 -0.047912
2.57072 0.64788 1.79174 0.335852 -0.666757 0.327421
5.35589 5.92800 9.46296 0.094062 -0.567248 -0.413490
11.32049 6.76307 10.62078 -0.075194 -0.043730 0.130877
8.94292 9.07215 1.86854 -1.522599 -0.114399 0.500301
8.14844 0.44372 0.94362 0.211716 -2.286359 0.415467
6.87140 4.81014 0.74987 -0.338079 1.617155 0.552185
5.16559 0.37751 4.33130 0.992044 -0.632162 -1.365788
0.26709 2.58264 3.84715 -0.181587 1.032203 -2.157897
3.00810 3.68715 3.91170 -0.014221 -0.768133 0.276013
1.49341 0.20880 0.29694 1.047873 1.501682 0.609296
2.59268 10.53398 3.07449 0.553547 -0.139784 -0.300536
6.87385 6.16375 8.34671 -1.247319 -0.453886 -0.624091
5.16358 6.94249 11.00072 2.435177 -1.018545 -0.739152
11.12619 7.68041 8.97531 -0.239453 -0.276692 0.231264
1.49678 5.68156 10.62167 -1.028096 0.494806 -2.064033
1.70186 3.01271 9.59898 -0.410327 -0.641449 -0.958831
7.63559 2.60964 10.65552 -0.368067 -4.551385 -4.664906
1.14941 9.47093 5.47529 1.033314 -0.929793 1.221736
10.26284 5.18316 4.01077 0.499235 1.007961 -0.253266
5.55955 11.01661 8.38356 1.411385 1.401681 -0.401534
8.15913 7.22140 4.66206 -0.790440 -2.261268 0.986541
8.32831 10.44126 9.55030 -1.753671 0.662495 -1.584249
5.99885 3.07145 3.15773 -1.167274 0.379643 1.246322
0.03502 10.41502 8.08474 0.580354 0.476154 -0.416533
6.08951 4.10730 6.14450 -0.030912 1.635908 -0.109409
9.87093 1.74129 8.87342 1.436530 -0.082054 -1.648276
3.59740 9.00113 7.14019 0.899263 -0.604978 -0.445927
8.09976 7.24228 11.01033 -0.003438 0.705820 -0.385500
10.58730 0.14083 2.34188 0.253933 1.008637 -1.120037
2.29347 6.62907 8.40801 -0.256105 -0.499487 0.736836
2.79383 7.66873 0.93974 2.100826 -1.081507 1.425318
5.41770 7.12527 5.76669 1.869346 -0.928533 1.102923
3.61085 4.02247 7.65028 -1.098692 1.362612 0.471740
2.54733 -0.03424 9.25136 -0.400298 2.395914 0.941160
1.24558 7.26162 3.38716 -1.262665 -1.162424 0.927088
7.92198 0.74795 6.92805 -1.978691 -0.557724 0.723934
7.02464 10.38113 2.61690 0.285222 -0.022298 -0.223519
6.73326 9.77971 0.95024 0.366703 0.119827 0.203879
4.82102 5.28369 3.51193 0.126842 -0.513493 -0.315912
4.28559 4.55975 2.00862 -0.015162 -0.401528 0.493086
1.21119 4.42556 2.47153 -0.064964 -0.018709 -0.046439
1.82820 2.89911 1.86162 -0.037630 0.480770 0.311619
2.20922 1.51035 2.36717 0.057537 -0.493639 -0.577787
3.62402 0.90170 1.50742 -0.453891 -0.486310 0.046969
5.22055 4.83154 9.66985 0.203616 0.863722 0.092178
4.47849 6.14703 8.84937 0.885935 0.351991 0.386887
10.45206 6.10952 10.86512 0.255702 0.216114 -0.128454
0.02773 7.49696 0.08214 -0.189449 -0.378255 -0.504835
8.43193 7.84457 2.58399 0.186826 0.712455 0.486273
8.10155 6.36895 5.94836 0.205273 0.542685 -1.027068
0.72293 8.74699 1.59789 0.026059 -0.576397 0.884277
3.76893 8.71530 1.44864 -0.063684 -0.139034 -0.057053
2.54809 9.42126 2.07619 -0.116826 0.913907 1.152977
1.05131 2.93038 8.24928 0.800396 0.227232 0.543698
3.65906 1.52498 5.64764 1.582254 -0.542764 -0.418701
3.35335 2.29538 4.33979 -0.566540 0.504756 -0.043254
1.28577 1.93016 5.89173 -0.322822 0.307088 -0.393544
11.30289 2.17956 8.57639 -1.961244 0.132950 0.434717
10.10858 6.36343 6.01663 0.812458 -2.083475 -0.968541
9.93607 8.34851 5.66945 -1.372172 0.303892 -0.711274
6.23348 1.35593 9.19825 -10.006485 -3.853164 1.044013
0.91392 4.04348 10.58378 1.102459 0.682995 0.278768
3.20262 3.51337 9.21631 1.057209 0.019423 -1.035826
6.96685 4.02812 10.59658 -0.081076 1.255844 2.564238
7.06656 1.51343 0.34976 0.867481 0.745382 0.884440
10.06207 10.01750 2.65651 0.603402 0.118553 -0.360805
1.21576 10.25158 4.07144 1.447920 1.582174 -0.213581
0.28095 5.83603 3.15742 -0.758952 1.219769 1.666056
10.23673 3.48148 3.76813 0.456193 1.839116 0.193781
6.20247 0.68101 7.11747 1.071750 -1.398830 3.032377
4.14785 0.53546 9.05981 -0.980880 -2.633812 -0.761190
8.88313 6.05876 3.57508 0.149614 -0.410493 0.761804
10.53715 5.53488 5.59256 -0.556335 0.913936 0.852985
8.96460 11.26200 10.89981 -1.400922 -0.636862 -0.621241
6.58610 10.67683 9.75702 -0.090345 -0.523205 -2.324966
7.04387 3.55796 1.89513 -0.787609 1.247914 0.255587
4.61259 1.21805 5.55455 -2.113118 0.411093 0.975365
1.38096 0.11083 8.04271 1.317203 -1.272162 1.194445
0.43196 9.19427 9.07878 -0.157470 0.123166 -0.041671
6.68735 3.22229 4.80096 -1.298883 0.940725 -0.067722
7.15860 4.78593 7.27497 -0.809614 0.022309 0.163554
10.43007 0.06304 8.92267 -1.430574 0.082923 -0.383901
8.94543 2.05043 7.48388 -0.507446 -2.400237 -0.144968
2.55859 10.03366 6.35776 -1.041550 -1.632162 -0.108756
5.07966 9.72287 7.55873 -2.639627 -0.685048 0.005745
8.10408 5.94701 0.77169 -0.376376 -0.289830 -0.993788
6.55675 7.92177 11.10779 0.171732 -0.701952 0.187754
0.23476 1.03928 3.27024 -2.004141 -0.946798 -0.650306
9.19573 0.97773 2.18110 -0.819825 0.617232 -2.141399
0.67787 6.79772 7.83741 0.186768 0.801514 0.789462
2.89834 8.25712 8.49145 0.558757 -0.603477 -2.116239
2.48744 6.03234 0.45960 -0.464154 -0.093943 0.905424
0.48957 8.36377 2.48138 -1.372455 0.288417 -1.165329
5.19126 5.44541 5.53638 1.254082 0.655868 0.787112
3.92560 7.89120 5.95615 2.306472 -0.512973 -0.033252
3.45415 5.67536 7.61006 -1.559890 1.068456 0.266155
2.46941 4.54345 5.31774 0.446579 -0.020557 0.457047
2.16994 10.46808 10.65514 0.443750 0.215850 -0.920447
1.79599 1.38565 10.22004 0.269587 0.496464 0.688034
1.30319 7.84804 5.02880 -0.916235 0.663853 -1.014457
2.69348 7.17807 2.70132 0.416434 -0.700451 -0.576771
6.80767 11.09119 4.69901 -0.858928 0.674506 0.158519
8.33834 10.67882 7.63678 0.459737 0.432769 2.759052
9.18956 8.42404 5.00272 0.937398 0.666165 0.248048
6.98094 1.72504 9.18478 11.974359 7.694286 1.844045
0.71660 2.49356 5.34289 -0.255850 -0.758153 2.114480
11.17009 9.78148 6.52303 1.938409 0.599375 -0.285999
6.46414 7.63461 4.51526 0.599939 -0.423861 0.513561
4.04014 10.48481 4.00530 0.506971 1.686677 -1.027627
6.35543 7.38249 7.22503 -0.396235 -1.439786 -0.186525
8.09553 6.30092 9.49269 -0.001731 0.945459 0.525493
5.32864 1.45061 2.98600 1.600607 0.950413 1.122012
5.45611 5.74737 0.86466 0.848178 -0.199968 -0.910720
4.91938 3.29665 7.09520 1.512280 0.869814 -0.574089
3.81071 7.83718 10.91656 0.637933 -0.561664 0.362250
9.33323 8.35999 0.44701 -1.367210 -1.826944 -0.746745
11.31039 0.18908 0.70106 0.235675 -0.575417 1.551563
2.33336 3.78624 6.62766 -0.729690 -1.285907 -1.326872
8.63162 8.78378 9.60066 -0.729254 0.758064 0.701093
7.91644 0.66900 5.22022 -0.587832 -0.216896 -0.308952
9.27500 2.44300 10.24416 -1.169285 0.476566 0.210938
9.57237 8.17003 8.45108 1.526406 -0.994536 -1.750586
-----------------------------------------------------------------------------------
total drift: 0.024326 0.032397 0.008914
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -818.2927370181 eV
energy without entropy= -818.2141830846 energy(sigma->0) = -818.26655237
d Force = 0.2283384E+02[-0.219E+01, 0.479E+02] d Energy = 0.2520981E+02-0.238E+01
d Force = 0.8689938E+03[ 0.753E+03, 0.985E+03] d Ewald = 0.8840220E+03-0.150E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 1) ---------------------------------------
eigenvalue-minimisations : 5440
total energy-change (2. order) : 0.3098192E+02 (-0.8252526E+03)
number of electron 546.9999532 magnetization
augmentation part 35.1511350 magnetization
free energy = -0.787310826483E+03 energy without entropy= -0.787303440941E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 6360
total energy-change (2. order) :-0.3870666E+02 (-0.4340683E+02)
number of electron 546.9999540 magnetization
augmentation part 36.2099368 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7467
0.7467
free energy = -0.826017489533E+03 energy without entropy= -0.825945245733E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 7048
total energy-change (2. order) : 0.5129447E+01 (-0.2528823E+01)
number of electron 546.9999539 magnetization
augmentation part 35.4790959 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9385
0.9385 0.9385
free energy = -0.820888042489E+03 energy without entropy= -0.820831674770E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
eigenvalue-minimisations : 6128
total energy-change (2. order) : 0.1095646E+01 (-0.8738442E+00)
number of electron 546.9999538 magnetization
augmentation part 34.9177447 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8536
1.0349 1.0349 0.4911
free energy = -0.819792396957E+03 energy without entropy= -0.819724730078E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
eigenvalue-minimisations : 6576
total energy-change (2. order) : 0.5562834E-01 (-0.6967800E+00)
number of electron 546.9999542 magnetization
augmentation part 34.9009782 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9686
1.3117 1.3117 0.8369 0.4142
free energy = -0.819736768621E+03 energy without entropy= -0.819680442939E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 6) ---------------------------------------
eigenvalue-minimisations : 6200
total energy-change (2. order) : 0.1274604E+00 (-0.5406271E-01)
number of electron 546.9999544 magnetization
augmentation part 34.9504908 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0876
2.0529 1.0947 0.9264 0.9264 0.4377
free energy = -0.819609308203E+03 energy without entropy= -0.819571719527E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 7) ---------------------------------------
eigenvalue-minimisations : 7024
total energy-change (2. order) : 0.3950359E-01 (-0.7433002E-01)
number of electron 546.9999541 magnetization
augmentation part 34.8157350 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9419
2.1017 1.0619 0.9506 0.9506 0.4292 0.1572
free energy = -0.819569804611E+03 energy without entropy= -0.819498516100E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 8) ---------------------------------------
eigenvalue-minimisations : 6168
total energy-change (2. order) : 0.5430117E-01 (-0.4281601E-01)
number of electron 546.9999542 magnetization
augmentation part 34.8894267 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9261
2.3377 1.0339 1.0339 0.7895 0.7069 0.3998 0.1808
free energy = -0.819515503436E+03 energy without entropy= -0.819473337262E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 9) ---------------------------------------
eigenvalue-minimisations : 6584
total energy-change (2. order) : 0.5603239E-03 (-0.4460429E-02)
number of electron 546.9999542 magnetization
augmentation part 34.8527838 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0057
2.3979 1.3095 1.3095 0.8886 0.7836 0.7836 0.4233 0.1494
free energy = -0.819514943113E+03 energy without entropy= -0.819452485224E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 10) ---------------------------------------
eigenvalue-minimisations : 6424
total energy-change (2. order) : 0.1489660E-01 (-0.2578378E-01)
number of electron 546.9999541 magnetization
augmentation part 34.8891532 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9593
2.4590 1.2394 1.2394 0.7825 0.7825 0.7705 0.7705 0.4409 0.1489
free energy = -0.819500046512E+03 energy without entropy= -0.819435707928E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 11) ---------------------------------------
eigenvalue-minimisations : 8064
total energy-change (2. order) :-0.2214725E-01 (-0.3556367E-01)
number of electron 546.9999542 magnetization
augmentation part 34.9160033 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9463
2.4531 1.2748 1.2748 0.9643 0.9643 0.6867 0.6867 0.5616 0.4477 0.1492
free energy = -0.819522193759E+03 energy without entropy= -0.819502943093E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 12) ---------------------------------------
eigenvalue-minimisations : 6328
total energy-change (2. order) : 0.1796963E-01 (-0.1632178E-02)
number of electron 546.9999543 magnetization
augmentation part 34.9125996 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9780
2.5936 1.6992 1.3337 0.7098 0.7098 0.8326 0.8326 0.7296 0.7296 0.4383
0.1491
free energy = -0.819504224127E+03 energy without entropy= -0.819485462742E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 13) ---------------------------------------
eigenvalue-minimisations : 8280
total energy-change (2. order) : 0.1302066E-01 (-0.2345059E-02)
number of electron 546.9999542 magnetization
augmentation part 34.8989065 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9918
2.6122 1.6310 1.4336 1.0014 1.0014 0.8227 0.8227 0.8016 0.5946 0.5946
0.4366 0.1491
free energy = -0.819491203467E+03 energy without entropy= -0.819439841603E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 14) ---------------------------------------
eigenvalue-minimisations : 5992
total energy-change (2. order) :-0.2056060E-02 (-0.1003739E-02)
number of electron 546.9999542 magnetization
augmentation part 34.9023368 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9963
2.5088 2.0114 1.3232 1.3232 0.8442 0.8442 0.8181 0.7415 0.7415 0.6056
0.6056 0.4361 0.1491
free energy = -0.819493259527E+03 energy without entropy= -0.819451951099E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 15) ---------------------------------------
eigenvalue-minimisations : 6256
total energy-change (2. order) : 0.4084711E-03 (-0.6281426E-04)
number of electron 546.9999542 magnetization
augmentation part 34.9006466 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0444
2.6660 2.2806 1.4392 1.4392 0.8947 0.8947 0.8613 0.8613 0.5970 0.5970
0.7523 0.7523 0.4362 0.1491
free energy = -0.819492851056E+03 energy without entropy= -0.819447505542E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 16) ---------------------------------------
eigenvalue-minimisations : 6424
total energy-change (2. order) : 0.5103784E-04 (-0.2637462E-04)
number of electron 546.9999542 magnetization
augmentation part 34.9014444 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1037
2.7571 2.7571 1.7265 1.2918 1.1067 1.1067 0.8091 0.8091 0.5988 0.5988
0.8095 0.8095 0.7896 0.4361 0.1491
free energy = -0.819492800018E+03 energy without entropy= -0.819447678157E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 17) ---------------------------------------
eigenvalue-minimisations : 6504
total energy-change (2. order) : 0.3278448E-04 (-0.4276950E-04)
number of electron 546.9999542 magnetization
augmentation part 34.9015097 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1453
3.5782 2.5676 1.5785 1.5785 1.1539 1.1539 0.5985 0.5985 0.8017 0.8017
0.8979 0.8979 0.8159 0.7168 0.4361 0.1491
free energy = -0.819492767233E+03 energy without entropy= -0.819446791824E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 18) ---------------------------------------
eigenvalue-minimisations : 5928
total energy-change (2. order) :-0.6068972E-04 (-0.1571123E-04)
number of electron 546.9999542 magnetization
augmentation part 34.9005565 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1216
3.6653 2.5894 1.6057 1.6057 1.0653 1.0653 0.9865 0.9865 0.7802 0.7802
0.6027 0.6027 0.7560 0.6956 0.6956 0.4361 0.1491
free energy = -0.819492827923E+03 energy without entropy= -0.819444496770E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 19) ---------------------------------------
eigenvalue-minimisations : 4200
total energy-change (2. order) : 0.5667061E-04 (-0.1109064E-04)
number of electron 546.9999542 magnetization
augmentation part 34.9006990 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1468
3.6485 2.7454 1.6958 1.6958 1.0307 1.0307 1.0834 1.0834 0.6014 0.6014
0.7698 0.7698 0.8546 0.8546 0.8884 0.7032 0.4361 0.1491
free energy = -0.819492771253E+03 energy without entropy= -0.819445667237E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 20) ---------------------------------------
eigenvalue-minimisations : 4656
total energy-change (2. order) :-0.8184514E-05 (-0.5044928E-05)
number of electron 546.9999542 magnetization
augmentation part 34.9006990 magnetization
free energy = -0.819492779437E+03 energy without entropy= -0.819446676145E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -50.2741 2 -50.3884 3 -50.7476 4 -51.3492 5 -50.0104
6 -50.5173 7 -86.7232 8 -86.6778 9 -86.8269 10 -87.5961
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21 -87.6867 22 -87.0692 23 -87.8075 24 -86.8846 25 -87.0853
26 -87.5515 27 -87.9363 28 -87.6284 29 -88.0793 30 -86.5293
31 -87.0425 32 -87.1261 33 -87.3818 34 -87.4867 35 -87.0450
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96 -72.7866 97 -73.2570 98 -72.8732 99 -74.0558 100 -73.7486
101 -74.4538 102 -76.2943 103 -73.7907 104 -72.4244 105 -73.9617
106 -72.4076 107 -72.5930 108 -72.2141 109 -72.4791 110 -73.9358
111 -72.9814 112 -73.8247 113 -72.9200 114 -72.0773 115 -73.5423
116 -73.2122 117 -73.5260 118 -72.7951 119 -71.8663 120 -73.8306
121 -73.7165 122 -71.9647 123 -74.2450 124 -73.6488 125 -71.5074
E-fermi : 3.6382 XC(G=0): -8.7686 alpha+bet : -9.3516
k-point 1 : 0.0000 0.0000 0.0000
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272 1.9520 2.00000
273 2.2618 2.00000
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331 9.5716 0.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
9.742 12.944 -0.000 0.001 -0.001 0.000 -0.003 0.003
12.944 17.197 -0.000 0.002 -0.001 0.000 -0.004 0.004
-0.000 -0.000 -3.916 -0.001 -0.003 7.660 0.002 0.004
0.001 0.002 -0.001 -3.922 -0.000 0.002 7.671 0.000
-0.001 -0.001 -0.003 -0.000 -3.918 0.004 0.000 7.664
0.000 0.000 7.660 0.002 0.004 -17.092 -0.004 -0.007
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0.003 0.004 0.004 0.000 7.664 -0.007 -0.000 -17.100
total augmentation occupancy for first ion, spin component: 1
8.177 -3.603 0.025 0.035 -0.087 0.001 0.008 -0.012
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0.025 0.001 1.703 -0.004 0.062 0.138 0.003 0.010
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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 696.13999 696.13999 696.13999
Ewald -5594.27407 -5232.05112 -5979.06073 -230.59384 418.64051 193.33496
Hartree 4797.33833 5237.71041 4450.19152 -241.14576 161.05652 324.51880
E(xc) -2473.74906 -2473.95712 -2473.30059 -0.66598 0.75371 -0.21406
Local -6970.71135 -7802.22040 -6256.95482 463.21025 -552.15971 -522.79112
n-local -483.11966 -495.84574 -486.72457 17.04810 5.89004 -8.01952
augment 245.03928 248.56016 244.52810 -1.32392 -1.16536 1.46417
Kinetic 9808.46008 9842.45342 9795.73690 -3.65839 -40.27802 13.64540
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 25.1235444 20.7896086 -9.4441957 2.8704559 -7.2622995 1.9386390
in kB 27.3277588 22.6135851 -10.2727823 3.1222954 -7.8994574 2.1087256
external PRESSURE = 13.2228539 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1472.95
direct lattice vectors reciprocal lattice vectors
11.377909940 0.000000000 0.000000000 0.087889604 0.000000000 0.000000000
0.000000000 11.377909940 0.000000000 0.000000000 0.087889604 0.000000000
0.000000000 0.000000000 11.377909940 0.000000000 0.000000000 0.087889604
length of vectors
11.377909940 11.377909940 11.377909940 0.087889604 0.087889604 0.087889604
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.117E+03 0.315E+02 -.573E+02 -.116E+03 -.317E+02 0.564E+02 -.144E+01 -.123E+01 0.181E+01 -.212E-02 0.688E-02 0.143E-01
0.398E+02 -.667E+01 0.638E+02 -.394E+02 0.470E+01 -.631E+02 -.208E+01 0.754E+00 0.898E-01 0.279E-02 -.515E-02 0.349E-02
-.223E+02 0.173E+01 0.890E+02 0.234E+02 -.198E+01 -.877E+02 0.438E+00 -.716E+00 -.269E+01 -.652E-03 -.361E-02 0.362E-02
-.707E+02 -.285E+02 0.307E+02 0.703E+02 0.254E+02 -.285E+02 0.868E+00 0.312E+01 -.191E+01 0.210E-02 0.319E-02 0.564E-02
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-.221E+03 -.195E+03 -.711E+02 0.243E+03 0.202E+03 0.767E+02 -.144E+02 -.685E+01 -.748E+01 -.203E-02 -.999E-03 -.123E-02
0.445E+02 0.138E+03 0.144E+03 -.672E+02 -.132E+03 -.164E+03 0.231E+02 -.874E+01 0.183E+02 0.694E-02 -.469E-02 -.283E-01
-----------------------------------------------------------------------------------------------
-.204E+02 -.442E+02 0.391E+02 0.284E-12 0.199E-12 -.711E-12 0.204E+02 0.442E+02 -.390E+02 0.616E-01 0.660E-02 -.654E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.46460 10.26602 1.61717 -0.802212 -1.504357 0.933340
4.56938 4.29844 3.06045 -1.681837 -1.221903 0.736236
1.52682 3.45848 2.80765 1.528941 -0.966903 -1.397904
2.57874 0.59420 1.80033 0.545565 0.080840 0.284772
5.37341 5.91285 9.45745 1.365539 0.392838 -0.779485
11.32178 6.76386 10.62106 -0.286000 -0.405869 -0.968131
8.86078 9.10925 1.95143 0.834579 -0.969132 -2.481831
8.14111 0.34064 0.96449 -0.395619 0.904777 -2.599989
6.85774 4.88940 0.76758 2.117224 -1.818325 1.721817
5.19511 0.35723 4.27251 0.615263 1.702163 1.062301
0.22406 2.66559 3.72862 0.723936 -3.195953 3.147019
3.00325 3.65081 3.93685 0.010964 1.262322 -0.221319
1.57038 0.25849 0.31679 -1.461597 -0.210459 1.374231
2.63937 10.53288 3.10062 -0.494291 0.616811 -0.283511
6.81202 6.12798 8.30711 1.205460 -0.423699 1.790298
5.29872 6.89099 10.96554 -1.260489 -0.068371 -0.716465
11.13409 7.66109 8.97831 -2.428769 2.081312 1.010926
1.41468 5.67189 10.49811 2.306102 3.511217 1.412351
1.70134 2.96081 9.52204 1.335212 2.922331 3.121457
7.73874 2.60081 10.75843 -3.624098 -0.312843 -5.350213
1.20935 9.36471 5.57515 0.030030 3.441493 -2.802317
10.27842 5.24819 4.02512 0.242754 -0.186496 -1.406481
5.64346 11.08118 8.33778 -5.364288 -5.033844 2.502569
8.13356 7.12083 4.70417 0.827845 1.319530 -0.878954
8.24862 10.51445 9.46574 0.078643 -2.395655 -0.546534
5.95420 3.08351 3.22681 0.483855 1.851157 -0.656676
0.06231 10.45396 8.05999 0.452555 -1.424018 1.037427
6.10645 4.20224 6.13776 -0.590438 -0.804050 -0.822608
9.93955 1.75542 8.80695 -5.305801 -2.251865 0.671813
3.65069 8.94443 7.10130 -1.760833 -0.438270 -2.866651
8.07840 7.27110 10.98089 2.210481 0.214077 -0.777175
10.58796 0.19507 2.30713 -4.373534 -2.877498 -4.650522
2.29480 6.60255 8.41493 -2.657951 3.697044 2.229146
2.95657 7.56455 1.00190 1.788523 -2.277733 1.322370
5.53148 7.06561 5.83124 -0.714358 1.821815 -1.263023
3.63481 4.12185 7.73031 -0.430159 0.239119 -5.925245
2.50503 0.08921 9.31897 2.654381 0.297690 -0.360194
1.15294 7.19778 3.45260 2.819062 2.568292 -2.180739
7.80040 0.70341 6.93573 2.803883 -0.789323 0.754541
7.04711 10.37840 2.60197 -0.453850 0.207077 0.793810
6.75636 9.78650 0.96342 -0.496787 -0.333786 -0.408502
4.82650 5.24298 3.48292 0.440663 0.813563 0.423380
4.28275 4.53215 2.04636 -0.154467 -0.197360 -0.612344
1.21568 4.40650 2.46879 -0.439224 1.353944 -0.435402
1.83070 2.92226 1.85837 -0.248829 0.716309 0.923260
2.21855 1.47319 2.32957 -0.140843 -0.159214 -0.163651
3.59882 0.87178 1.50700 0.353932 -0.282113 -0.008907
5.23211 4.89393 9.67334 0.058894 -1.632330 0.613146
4.55610 6.17019 8.88765 -1.440982 0.931630 -0.949666
10.46714 6.11816 10.85887 -0.200739 -0.005552 -0.042137
0.01395 7.47167 0.04587 -0.025374 0.451374 0.617570
8.44511 7.88593 2.61108 -0.149599 0.027401 0.937686
8.11212 6.40271 5.88124 0.154580 -1.212959 1.662419
0.73015 8.71800 1.62802 -0.006826 -0.081489 0.439399
3.77772 8.71951 1.44529 -0.249429 0.103758 0.032517
2.53882 9.48461 2.15198 0.055575 -0.433163 0.044339
1.11436 2.94797 8.28420 -0.638051 -0.075577 -1.798188
3.69235 1.50961 5.62745 -0.251846 -0.013779 -0.148453
3.31506 2.32726 4.33605 -0.172717 -0.910616 0.315952
1.27646 1.94030 5.88360 0.859194 -0.518056 0.003620
11.17321 2.17773 8.60075 2.452237 1.941587 -0.422412
10.12588 6.30078 5.98896 0.730021 -1.505927 -0.429197
9.88480 8.36620 5.65622 -1.157869 0.167304 -0.363425
5.92990 1.30482 9.27386 3.821206 2.605170 0.263182
0.98622 4.13303 10.61845 0.925419 -4.233583 -1.793769
3.26620 3.51665 9.11040 -1.798247 -2.049684 3.200630
7.00343 4.00948 10.80205 0.000399 -0.635913 -0.511781
7.17573 1.54358 0.34942 -0.738843 -1.869756 3.077090
10.03677 10.11121 2.59441 -0.305186 -2.186153 0.102989
1.36906 10.29687 4.08503 -0.198013 0.284745 1.883287
0.20690 5.96324 3.29714 -0.961218 -1.844171 0.000518
10.32005 3.62441 3.79691 -0.957963 0.562325 -0.641693
6.25875 0.50656 7.22686 -0.592638 3.171844 -2.988089
4.09837 0.33665 8.99785 -0.409812 -0.097938 -0.149672
8.92690 6.02216 3.67428 -1.999451 0.587160 -0.780934
10.52703 5.50137 5.52858 0.158550 1.363346 4.663983
8.78735 11.19080 10.88233 0.162550 -0.007441 -0.529184
6.59205 10.64681 9.56591 -1.432847 -0.216846 0.676101
6.95642 3.67972 1.92404 -0.687185 -0.002922 1.806226
4.57683 1.15195 5.53015 0.427053 -0.261729 0.940955
1.41697 0.04551 8.19814 0.220477 0.149523 -1.822671
0.36508 9.20198 9.03548 1.189464 0.642169 0.831309
6.56498 3.30627 4.79583 0.002399 0.620180 0.658110
7.05947 4.79876 7.26823 1.943828 0.460473 1.546516
10.47312 0.08261 8.89725 -1.863826 1.461028 -0.128962
8.90659 1.84891 7.48441 1.167200 -0.215016 -0.971150
2.51862 9.85305 6.31141 1.493068 -0.167913 1.171366
4.86555 9.69988 7.57099 4.754692 4.638037 2.473382
8.04845 5.94199 0.66899 1.472908 0.727437 0.486044
6.57509 7.82753 11.12132 -0.369345 2.184840 0.359810
0.03622 1.02360 3.17961 3.614198 6.113515 5.302243
9.17538 0.97226 2.02117 0.124976 1.261476 -0.439895
0.68472 6.87526 7.94351 2.016711 -1.455943 -1.684369
2.95992 8.21956 8.28435 -2.253615 -3.566127 2.650776
2.43889 6.02420 0.51886 -1.771648 0.117549 -1.549216
0.46674 8.28002 2.44860 -1.304975 0.250454 -0.696756
5.31325 5.50815 5.61960 -0.912880 -0.666457 -1.184052
4.11475 7.88182 5.99916 1.323969 -1.525555 -1.953967
3.29276 5.73071 7.63009 1.988473 -2.073384 -1.876601
2.50533 4.53195 5.34077 0.514060 0.218804 -0.670805
2.19522 10.55018 10.59330 -0.383158 -0.593149 2.080139
1.79578 1.44468 10.27466 0.384497 1.127580 0.318364
1.22270 7.94416 4.91877 -0.554559 -2.873686 -0.102027
2.68691 7.13838 2.67758 -1.200365 -0.351743 0.904764
6.72296 11.14918 4.71181 0.191069 -0.687251 0.157720
8.25107 10.71116 7.76703 1.442275 0.512359 0.340738
9.16397 8.41271 4.97036 0.053916 -0.305368 -0.022641
7.32488 1.91743 9.10956 -5.987176 -1.101375 2.599820
0.62484 2.40872 5.38362 -2.393311 0.729643 -2.668198
11.34691 9.83987 6.52994 -0.451206 0.563968 -0.403114
6.50859 7.58339 4.58777 0.892948 -0.123538 -0.654068
4.06771 10.63405 3.91831 0.595166 -0.539690 -1.017206
6.31717 7.24738 7.18815 1.649254 0.432193 2.689844
8.01474 6.28360 9.56369 -0.308684 0.696923 -1.759057
5.44254 1.51132 3.10955 0.733593 0.358584 -0.714020
5.55949 5.74584 0.76463 -3.354059 1.256318 0.505571
4.98609 3.42446 7.07652 -1.321252 0.544603 0.680059
3.88970 7.78848 10.95502 0.964677 -1.106702 0.354839
9.24782 8.21556 0.44166 -1.204938 0.645244 1.724931
11.36785 0.16208 0.84056 2.408449 -0.350465 -1.990215
2.29217 3.73717 6.54632 1.600099 -0.689994 1.683419
8.59522 8.87906 9.56862 -1.263729 0.753153 1.164221
7.88439 0.65569 5.24133 -0.813193 0.068766 -0.111567
9.16426 2.45576 10.20337 7.007222 -0.149943 -1.843903
9.71701 8.17262 8.31805 0.322365 -1.860270 -1.840826
-----------------------------------------------------------------------------------
total drift: 0.030623 0.000269 0.011557
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -819.4927794371 eV
energy without entropy= -819.4466761447 energy(sigma->0) = -819.47741167
d Force = 0.4177000E+01[-0.212E+02, 0.295E+02] d Energy = 0.1200042E+01 0.298E+01
d Force =-0.9151940E+03[-0.108E+04,-0.752E+03] d Ewald =-0.9264329E+03 0.112E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -1.200042 1 .order -4.177000 -29.515100 21.161101
(g-gl).g = 0.328E+02 g.g = 0.340E+02 gl.gl = 0.606E+02
g(Force) = 0.340E+02 g(Stress)= 0.000E+00 ortho = 0.372E+01
gamma = 0.54089
trial = 0.82058
opt step = 0.40563 (harmonic = 0.47792) maximal distance =0.17001727
next E = -825.228103 (d E = -6.93537)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 1) ---------------------------------------
eigenvalue-minimisations : 5376
total energy-change (2. order) :-0.1924298E+00 (-0.2164340E+03)
number of electron 546.9999976 magnetization
augmentation part 34.2767567 magnetization
free energy = -0.819685201087E+03 energy without entropy= -0.819628787407E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 2) ---------------------------------------
eigenvalue-minimisations : 6152
total energy-change (2. order) :-0.6810992E+01 (-0.1008204E+02)
number of electron 546.9999971 magnetization
augmentation part 35.0871722 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7152
0.7152
free energy = -0.826496193127E+03 energy without entropy= -0.826459431814E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 3) ---------------------------------------
eigenvalue-minimisations : 6536
total energy-change (2. order) : 0.1499909E+01 (-0.3582657E+00)
number of electron 546.9999973 magnetization
augmentation part 34.7464304 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0756
1.0756 1.0756
free energy = -0.824996284241E+03 energy without entropy= -0.824945217197E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 4) ---------------------------------------
eigenvalue-minimisations : 6168
total energy-change (2. order) :-0.2515731E+00 (-0.8890993E+00)
number of electron 546.9999979 magnetization
augmentation part 34.2775568 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8290
1.2672 0.8049 0.4148
free energy = -0.825247857335E+03 energy without entropy= -0.825216215268E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 5) ---------------------------------------
eigenvalue-minimisations : 6648
total energy-change (2. order) : 0.4738581E+00 (-0.4979136E-01)
number of electron 546.9999976 magnetization
augmentation part 34.3572265 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8041
1.4783 0.8281 0.4550 0.4550
free energy = -0.824773999264E+03 energy without entropy= -0.824709161609E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 6) ---------------------------------------
eigenvalue-minimisations : 7320
total energy-change (2. order) : 0.4944163E-01 (-0.1013011E+00)
number of electron 546.9999974 magnetization
augmentation part 34.3859010 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8914
2.0839 0.7313 0.7313 0.4553 0.4553
free energy = -0.824724557629E+03 energy without entropy= -0.824644547375E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 7) ---------------------------------------
eigenvalue-minimisations : 6288
total energy-change (2. order) :-0.3273659E-02 (-0.1114301E-01)
number of electron 546.9999972 magnetization
augmentation part 34.4324154 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9747
2.2344 0.9329 0.8823 0.8823 0.4581 0.4581
free energy = -0.824727831288E+03 energy without entropy= -0.824656102986E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 8) ---------------------------------------
eigenvalue-minimisations : 6368
total energy-change (2. order) :-0.1615832E-02 (-0.2326007E-01)
number of electron 546.9999975 magnetization
augmentation part 34.4344878 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9447
2.4770 1.0006 1.0006 0.7790 0.4477 0.4477 0.4603
free energy = -0.824729447119E+03 energy without entropy= -0.824657672313E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 9) ---------------------------------------
eigenvalue-minimisations : 6688
total energy-change (2. order) :-0.4201489E-02 (-0.3278521E-01)
number of electron 546.9999971 magnetization
augmentation part 34.5055494 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9120
2.4452 1.0668 1.0668 0.7522 0.7522 0.4449 0.4449 0.3229
free energy = -0.824733648609E+03 energy without entropy= -0.824679512458E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 10) ---------------------------------------
eigenvalue-minimisations : 6848
total energy-change (2. order) : 0.1573003E-01 (-0.2288904E-02)
number of electron 546.9999973 magnetization
augmentation part 34.4630474 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9976
2.3777 1.5311 1.0927 0.9542 0.9542 0.8838 0.4462 0.4462 0.2919
free energy = -0.824717918581E+03 energy without entropy= -0.824646985788E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 11) ---------------------------------------
eigenvalue-minimisations : 6328
total energy-change (2. order) :-0.3908825E-04 (-0.5243833E-03)
number of electron 546.9999973 magnetization
augmentation part 34.4653852 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0262
2.5930 1.5923 1.5923 0.4461 0.4461 0.8930 0.8930 0.8642 0.6466 0.2951
free energy = -0.824717957669E+03 energy without entropy= -0.824654065148E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 12) ---------------------------------------
eigenvalue-minimisations : 6680
total energy-change (2. order) : 0.1333873E-02 (-0.2452385E-03)
number of electron 546.9999973 magnetization
augmentation part 34.4658942 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0403
2.6621 1.7421 1.7421 0.4463 0.4463 0.9295 0.9295 0.8685 0.6909 0.6909
0.2947
free energy = -0.824716623796E+03 energy without entropy= -0.824657662372E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 13) ---------------------------------------
eigenvalue-minimisations : 6352
total energy-change (2. order) : 0.3708911E-03 (-0.2452436E-03)
number of electron 546.9999972 magnetization
augmentation part 34.4755018 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1182
3.1895 1.8736 1.8736 0.9768 0.9768 0.4461 0.4461 0.8960 0.8960 0.8542
0.6960 0.2942
free energy = -0.824716252905E+03 energy without entropy= -0.824662377036E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 14) ---------------------------------------
eigenvalue-minimisations : 8720
total energy-change (2. order) : 0.2168760E-02 (-0.6503725E-03)
number of electron 546.9999972 magnetization
augmentation part 34.4751424 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0670
2.6785 1.8547 1.5211 1.1614 1.1614 1.1501 1.1501 0.4461 0.4461 0.7352
0.7352 0.5367 0.2943
free energy = -0.824714084145E+03 energy without entropy= -0.824654016091E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 15) ---------------------------------------
eigenvalue-minimisations : 6216
total energy-change (2. order) : 0.6653287E-04 (-0.3801428E-03)
number of electron 546.9999973 magnetization
augmentation part 34.4659373 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0798
2.9223 2.0498 2.0498 1.0980 1.0980 1.0525 1.0525 0.4461 0.4461 0.7628
0.7628 0.5408 0.5408 0.2944
free energy = -0.824714017612E+03 energy without entropy= -0.824652207278E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 16) ---------------------------------------
eigenvalue-minimisations : 6152
total energy-change (2. order) :-0.3574586E-04 (-0.7036111E-04)
number of electron 546.9999973 magnetization
augmentation part 34.4694327 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0929
2.3692 2.1737 2.1737 1.3951 1.1013 1.1013 0.4461 0.4461 1.0456 0.9050
0.9050 0.6901 0.6901 0.6565 0.2944
free energy = -0.824714053358E+03 energy without entropy= -0.824651841455E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 17) ---------------------------------------
eigenvalue-minimisations : 7680
total energy-change (2. order) : 0.1241671E-03 (-0.1107241E-03)
number of electron 546.9999973 magnetization
augmentation part 34.4675894 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1354
2.6129 2.6129 2.0983 1.5828 1.1098 1.1098 0.4461 0.4461 1.1678 0.9536
0.9536 0.6908 0.6908 0.6986 0.6986 0.2944
free energy = -0.824713929191E+03 energy without entropy= -0.824654669456E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 18) ---------------------------------------
eigenvalue-minimisations : 6072
total energy-change (2. order) : 0.4379268E-05 (-0.2819443E-04)
number of electron 546.9999973 magnetization
augmentation part 34.4694243 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1847
2.7220 2.7220 2.7116 1.9906 1.0679 1.0679 0.4461 0.4461 1.0262 1.0262
0.9337 0.8369 0.7004 0.7004 0.7237 0.7237 0.2944
free energy = -0.824713924812E+03 energy without entropy= -0.824654133138E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 19) ---------------------------------------
eigenvalue-minimisations : 4256
total energy-change (2. order) : 0.2009911E-05 (-0.1876457E-05)
number of electron 546.9999973 magnetization
augmentation part 34.4694243 magnetization
free energy = -0.824713922802E+03 energy without entropy= -0.824654033023E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -50.1198 2 -50.3438 3 -50.3706 4 -51.2424 5 -49.8568
6 -50.6069 7 -86.5185 8 -86.9275 9 -87.4564 10 -87.7850
11 -87.0046 12 -86.0609 13 -88.5041 14 -86.9546 15 -87.0636
16 -86.7062 17 -86.6342 18 -86.8817 19 -88.4217 20 -87.5230
21 -87.9305 22 -87.1285 23 -88.0718 24 -86.8447 25 -87.6936
26 -87.7448 27 -88.1120 28 -87.8144 29 -87.8645 30 -87.2766
31 -87.5203 32 -87.5562 33 -87.4154 34 -87.1347 35 -87.3680
36 -87.9836 37 -89.1067 38 -87.2295 39 -87.6014 40 -34.3547
41 -34.1769 42 -34.3472 43 -34.2972 44 -34.5175 45 -34.8085
46 -35.3369 47 -35.0324 48 -34.4950 49 -34.7540 50 -34.6385
51 -34.6283 52 -33.2605 53 -32.5748 54 -37.4807 55 -33.1064
56 -33.4463 57 -34.6372 58 -37.3412 59 -33.4946 60 -37.4632
61 -34.6626 62 -36.5144 63 -36.7185 64 -35.8643 65 -74.1285
66 -74.3516 67 -73.7369 68 -73.5238 69 -73.2175 70 -73.1073
71 -72.9217 72 -73.2304 73 -73.0256 74 -74.2342 75 -72.6351
76 -72.4778 77 -72.8341 78 -73.0067 79 -73.3552 80 -72.9560
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 696.13999 696.13999 696.13999
Ewald -5798.02690 -5414.15030 -6102.00306 -322.35073 492.49117 286.20852
Hartree 4620.99047 5053.99309 4352.08070 -265.10218 186.26007 360.81317
E(xc) -2461.36347 -2461.76402 -2461.04669 -0.25812 0.76894 -0.14603
Local -6593.83103 -7435.12746 -6034.84608 574.42247 -644.15475 -647.82088
n-local -494.79962 -504.22088 -497.33781 6.98830 8.20446 -5.57503
augment 243.85113 247.17418 243.11994 -0.62163 -1.61628 0.82246
Kinetic 9747.41219 9788.58612 9740.27051 0.05812 -45.42711 4.17887
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -39.6272383 -29.3692802 -63.6225010 -6.8637589 -3.4735139 -1.5189210
in kB -43.1039344 -31.9459943 -69.2044217 -7.4659508 -3.7782626 -1.6521835
external PRESSURE = -48.0847835 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1472.95
direct lattice vectors reciprocal lattice vectors
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0.000000000 11.377909940 0.000000000 0.000000000 0.087889604 0.000000000
0.000000000 0.000000000 11.377909940 0.000000000 0.000000000 0.087889604
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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-----------------------------------------------------------------------------------------------
-.187E+02 -.293E+01 0.423E+01 0.220E-12 -.284E-13 -.284E-13 0.187E+02 0.277E+01 -.421E+01 0.250E-01 0.140E+00 0.511E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.48047 10.24767 1.61967 -0.705414 -0.382166 0.435970
4.55454 4.30331 3.06220 -0.649003 -0.629364 0.346217
1.54785 3.45055 2.79647 0.458292 -0.473873 -0.686209
2.57469 0.62134 1.79599 0.426351 -0.296336 0.309069
5.36455 5.92051 9.46024 0.642981 -0.165995 -0.633921
11.32113 6.76346 10.62092 -0.149364 -0.212793 -0.387871
8.90232 9.09049 1.90952 -0.280300 -0.804814 -1.338590
8.14482 0.39276 0.95393 -0.068829 -0.830590 -0.948934
6.86465 4.84932 0.75863 0.591231 0.186508 0.925612
5.18018 0.36749 4.30224 0.552379 0.560159 -0.235615
0.24582 2.62364 3.78856 0.547302 -1.063171 0.843580
3.00570 3.66919 3.92413 0.006792 0.183690 0.033577
1.53146 0.23336 0.30675 -0.236678 0.665251 1.020042
2.61576 10.53344 3.08740 -0.078681 0.142317 -0.276802
6.84329 6.14607 8.32714 0.006135 -0.387880 0.561340
5.23038 6.91703 10.98333 0.745301 -0.419627 -0.633842
11.13009 7.67086 8.97680 -1.333655 0.787473 0.403189
1.45619 5.67678 10.56060 0.859982 1.889867 0.038670
1.70160 2.98706 9.56094 0.291631 1.330614 0.983633
7.68658 2.60527 10.70639 -1.421695 -2.586852 -5.107710
1.17904 9.41842 5.52465 0.857566 1.516502 -1.044323
10.27054 5.21531 4.01786 0.419422 0.525348 -0.672283
5.60103 11.04853 8.36093 -1.204954 -1.860746 -0.160860
8.14649 7.17168 4.68288 0.034866 -0.619411 0.332763
8.28892 10.47744 9.50850 -0.906910 -1.041901 -1.366780
5.97678 3.07741 3.19188 -0.363440 1.090310 0.334046
0.04851 10.43427 8.07250 0.482850 -0.553758 0.361690
6.09789 4.15423 6.14117 -0.324595 0.699712 -0.327938
9.90485 1.74827 8.84056 -1.383789 -0.880876 -0.327643
3.62374 8.97310 7.12096 -0.076864 -0.356232 -1.029492
8.08920 7.25653 10.99577 1.093707 0.601833 -0.581278
10.58762 0.16764 2.32470 -1.351104 -0.335860 -2.353963
2.29413 6.61596 8.41143 -1.143257 1.195102 1.235047
2.87428 7.61723 0.97047 1.804751 -1.545968 1.398224
5.47395 7.09577 5.79860 0.828177 0.189487 0.363833
3.62269 4.07159 7.68984 -1.161098 0.520260 -2.543629
2.52642 0.02678 9.28478 0.755396 1.204694 0.325151
1.19979 7.23007 3.41951 0.658253 0.289947 -0.727093
7.86188 0.72593 6.93185 0.106450 -0.755548 1.189150
7.03575 10.37978 2.60952 -0.077409 0.086188 0.239737
6.74468 9.78307 0.95675 -0.057331 -0.094549 -0.086595
4.82373 5.26357 3.49759 0.273488 0.104174 0.032401
4.28419 4.54611 2.02727 -0.068438 -0.294658 -0.034520
1.21341 4.41614 2.47017 -0.253715 0.631447 -0.215469
1.82943 2.91056 1.86001 -0.146175 0.607664 0.623544
2.21383 1.49198 2.34858 -0.041226 -0.322945 -0.377380
3.61156 0.88691 1.50721 -0.067459 -0.389007 0.022351
5.22626 4.86238 9.67158 0.162855 -0.255952 0.314433
4.51686 6.15848 8.86830 -0.163387 0.588316 -0.207864
10.45951 6.11379 10.86203 0.038254 0.114805 -0.092809
0.02092 7.48446 0.06421 -0.104008 -0.003279 0.015248
8.43845 7.86502 2.59738 0.011072 0.401763 0.719870
8.10678 6.38564 5.91518 0.170659 -0.185277 0.037068
0.72650 8.73266 1.61278 0.027239 -0.348960 0.631199
3.77328 8.71738 1.44699 -0.072002 -0.008242 0.018590
2.54351 9.45258 2.11365 -0.036412 0.301206 0.660840
1.08248 2.93907 8.26654 0.199513 0.061841 -0.399756
3.67552 1.51738 5.63766 0.727340 -0.335809 -0.294514
3.33442 2.31114 4.33794 -0.380789 -0.125863 0.115363
1.28117 1.93517 5.88771 0.272100 -0.195793 -0.153494
11.23879 2.17865 8.58843 -0.308612 0.815856 0.064843
10.11714 6.33246 6.00295 0.775688 -1.794102 -0.704220
9.91073 8.35725 5.66291 -1.267287 0.226930 -0.533560
6.08341 1.33066 9.23563 4.423184 3.148256 0.493007
0.94966 4.08774 10.60092 1.203897 -1.629717 -0.949826
3.23405 3.51499 9.16396 -0.333939 -0.835537 0.697000
6.98494 4.01890 10.69814 -0.115681 0.499360 1.215394
7.12053 1.52833 0.34959 0.134539 -0.372527 1.850847
10.04957 10.06382 2.62581 0.230746 -0.930873 -0.128358
1.29154 10.27397 4.07816 0.734185 0.792219 1.064146
0.24434 5.89891 3.22649 -0.614482 -0.002772 0.933137
10.27792 3.55213 3.78236 -0.265517 1.286013 -0.214525
6.23029 0.59478 7.17154 -0.094038 0.286449 1.100365
4.12339 0.43718 9.02918 -0.549961 -1.278483 -0.460016
8.90477 6.04067 3.62412 -0.769726 0.019949 0.038364
10.53215 5.51831 5.56094 -0.242413 1.119695 2.470713
8.87698 11.22681 10.89117 -0.577888 -0.282078 -0.569511
6.58905 10.66199 9.66255 -0.873424 -0.111852 -1.193208
7.00064 3.61815 1.90942 -0.758018 0.600475 1.001012
4.59491 1.18538 5.54249 -0.833612 0.088673 0.965625
1.39876 0.07854 8.11955 1.074432 -0.507825 -0.114605
0.39890 9.19808 9.05738 0.559215 0.395219 0.371630
6.62686 3.26381 4.79843 -0.682250 0.725793 0.213107
7.10960 4.79227 7.27164 0.390613 0.191854 0.679916
10.45135 0.07272 8.91010 -1.658550 0.791438 -0.267405
8.92623 1.95082 7.48414 0.125725 -1.351672 -0.638685
2.53883 9.94438 6.33485 -0.274080 -0.979417 0.322800
4.97382 9.71151 7.56479 0.485571 1.732787 1.120321
8.07658 5.94453 0.72092 0.423023 0.133411 -0.240226
6.56581 7.87519 11.11448 -0.189959 0.525069 0.235500
0.13662 1.03153 3.22544 0.214068 1.941469 1.589523
9.18567 0.97503 2.10204 -0.510251 0.893492 -1.355736
0.68126 6.83605 7.88986 0.943901 -0.216742 -0.309300
2.92878 8.23856 8.38907 -0.528621 -1.752689 -0.098807
2.46344 6.02832 0.48890 -1.382124 -0.207651 -0.610878
0.47828 8.32237 2.46517 -1.371360 0.305662 -0.872700
5.25156 5.47643 5.57752 0.315613 0.126640 -0.046950
4.01910 7.88656 5.97741 1.794519 -1.000892 -0.954112
3.37437 5.70272 7.61996 -0.151299 -0.085491 -0.482754
2.48717 4.53776 5.32912 0.481553 0.049669 -0.024239
2.18244 10.50866 10.62457 0.086129 -0.047634 0.322792
1.79589 1.41483 10.24704 0.370738 0.769713 0.479716
1.26341 7.89555 4.97441 -0.661484 -1.054416 -0.421798
2.69023 7.15845 2.68958 -0.616013 -0.546937 0.276497
6.76580 11.11985 4.70534 0.052539 0.276496 0.353896
8.29520 10.69481 7.70116 0.815701 0.448571 1.891051
9.17691 8.41844 4.98672 0.470229 0.185853 0.099279
7.15096 1.82014 9.14760 -4.304826 -0.433808 2.331287
0.67124 2.45162 5.36302 -1.486252 0.059986 -0.754640
11.25750 9.81034 6.52645 0.848845 0.518293 -0.439350
6.48611 7.60929 4.55110 0.751657 -0.284937 -0.020134
4.05377 10.55858 3.96230 0.775407 0.713327 -0.902837
6.33652 7.31571 7.20680 0.343965 -0.625110 0.768810
8.05559 6.29236 9.52779 -0.215721 0.837576 -0.599256
5.38494 1.48062 3.04707 1.191845 0.674155 0.257592
5.50721 5.74662 0.81521 -0.827047 0.317671 -0.221689
4.95236 3.35983 7.08596 0.164784 0.750186 0.004214
3.84975 7.81311 10.93557 0.886737 -0.882611 0.294489
9.29101 8.28860 0.44437 -1.497264 -0.559067 0.754363
11.33879 0.17573 0.77002 1.204668 -0.445261 -0.016464
2.31300 3.76199 6.58745 0.736417 -0.945715 0.305209
8.61363 8.83088 9.58482 -1.265075 1.074745 1.194535
7.90060 0.66242 5.23066 -1.125038 -0.353754 -0.531642
9.22026 2.44931 10.22400 2.283435 0.094756 -0.752212
9.64387 8.17131 8.38532 1.313894 -1.610516 -1.955611
-----------------------------------------------------------------------------------
total drift: -0.012289 -0.024927 0.069260
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -824.7139228019 eV
energy without entropy= -824.6540330227 energy(sigma->0) = -824.69395954
d Force = 0.5252450E+01[-0.196E+00, 0.107E+02] d Energy = 0.5221143E+01 0.313E-01
d Force = 0.5078698E+03[ 0.470E+03, 0.546E+03] d Ewald = 0.5087944E+03-0.925E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 1) ---------------------------------------
eigenvalue-minimisations : 5376
total energy-change (2. order) : 0.1885805E+00 (-0.2397937E+03)
number of electron 546.9999732 magnetization
augmentation part 35.1285243 magnetization
free energy = -0.824525344319E+03 energy without entropy= -0.824489913324E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 2) ---------------------------------------
eigenvalue-minimisations : 6168
total energy-change (2. order) :-0.6315129E+01 (-0.7274494E+01)
number of electron 546.9999727 magnetization
augmentation part 35.3113084 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8625
0.8625
free energy = -0.830840473513E+03 energy without entropy= -0.830784085883E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 3) ---------------------------------------
eigenvalue-minimisations : 6304
total energy-change (2. order) : 0.6922765E+00 (-0.1933513E+00)
number of electron 546.9999730 magnetization
augmentation part 35.0279936 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2361
1.0407 1.4314
free energy = -0.830148197034E+03 energy without entropy= -0.830091809044E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 4) ---------------------------------------
eigenvalue-minimisations : 6176
total energy-change (2. order) : 0.2348098E+00 (-0.1008718E+00)
number of electron 546.9999731 magnetization
augmentation part 34.9479943 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2018
1.6592 1.0644 0.8819
free energy = -0.829913387226E+03 energy without entropy= -0.829857005899E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 5) ---------------------------------------
eigenvalue-minimisations : 6512
total energy-change (2. order) : 0.8287824E-02 (-0.2011728E-01)
number of electron 546.9999731 magnetization
augmentation part 34.9451944 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2243
2.0585 1.0162 1.0162 0.8064
free energy = -0.829905099402E+03 energy without entropy= -0.829848713647E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 6) ---------------------------------------
eigenvalue-minimisations : 6184
total energy-change (2. order) : 0.1958466E-02 (-0.6477900E-02)
number of electron 546.9999731 magnetization
augmentation part 34.9369670 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2495
2.2427 1.0188 1.0188 0.9836 0.9836
free energy = -0.829903140935E+03 energy without entropy= -0.829846755303E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 7) ---------------------------------------
eigenvalue-minimisations : 6400
total energy-change (2. order) : 0.1825807E-02 (-0.6954893E-03)
number of electron 546.9999731 magnetization
augmentation part 34.9466678 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2912
2.4274 1.2289 1.2289 1.0533 1.0533 0.7554
free energy = -0.829901315129E+03 energy without entropy= -0.829844929906E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 8) ---------------------------------------
eigenvalue-minimisations : 6312
total energy-change (2. order) : 0.1096713E-02 (-0.3924932E-03)
number of electron 546.9999731 magnetization
augmentation part 34.9474793 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3218
2.6440 1.6434 1.3667 0.9452 0.9452 0.8542 0.8542
free energy = -0.829900218415E+03 energy without entropy= -0.829843834219E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 9) ---------------------------------------
eigenvalue-minimisations : 7256
total energy-change (2. order) : 0.4843020E-03 (-0.1161376E-03)
number of electron 546.9999731 magnetization
augmentation part 34.9459266 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3043
2.6702 1.9471 0.9910 0.9910 1.1353 0.9875 0.9875 0.7245
free energy = -0.829899734113E+03 energy without entropy= -0.829843351022E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 10) ---------------------------------------
eigenvalue-minimisations : 6272
total energy-change (2. order) : 0.8060957E-04 (-0.8649929E-04)
number of electron 546.9999731 magnetization
augmentation part 34.9477573 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3596
2.7090 2.2834 0.9631 0.9631 1.3399 1.2672 0.8304 0.9402 0.9402
free energy = -0.829899653504E+03 energy without entropy= -0.829843271097E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 11) ---------------------------------------
eigenvalue-minimisations : 6576
total energy-change (2. order) : 0.8324398E-04 (-0.9493577E-05)
number of electron 546.9999731 magnetization
augmentation part 34.9470667 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4363
3.2905 2.6069 1.6752 1.3119 0.9824 0.9824 0.8246 0.8626 0.9131 0.9131
free energy = -0.829899570260E+03 energy without entropy= -0.829843188813E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 12) ---------------------------------------
eigenvalue-minimisations : 6520
total energy-change (2. order) : 0.1418489E-04 (-0.1064224E-04)
number of electron 546.9999731 magnetization
augmentation part 34.9468224 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3780
3.5094 2.6532 1.6424 1.3638 0.9745 0.9745 0.8748 0.8748 0.8263 0.8263
0.6377
free energy = -0.829899556075E+03 energy without entropy= -0.829843175150E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 13) ---------------------------------------
eigenvalue-minimisations : 5472
total energy-change (2. order) :-0.4452158E-06 (-0.4068351E-05)
number of electron 546.9999731 magnetization
augmentation part 34.9468224 magnetization
free energy = -0.829899556520E+03 energy without entropy= -0.829843175668E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -50.1521 2 -50.4193 3 -50.4779 4 -51.4531 5 -49.7776
6 -50.7335 7 -86.6071 8 -86.5097 9 -86.8340 10 -87.7833
11 -86.7942 12 -86.1721 13 -88.6880 14 -87.2431 15 -86.8047
16 -86.4869 17 -86.3052 18 -87.0803 19 -88.0045 20 -87.3188
21 -87.9194 22 -86.8844 23 -87.8000 24 -86.6476 25 -87.1489
26 -87.4156 27 -88.0790 28 -87.5420 29 -87.5004 30 -87.6711
31 -87.2507 32 -87.7382 33 -87.1570 34 -88.1080 35 -87.1593
36 -87.9096 37 -88.6690 38 -87.6123 39 -87.8134 40 -34.6890
41 -34.4700 42 -34.4886 43 -34.4928 44 -34.5032 45 -35.3316
46 -35.7107 47 -35.5223 48 -34.5407 49 -34.7793 50 -34.8970
51 -34.8826 52 -33.2531 53 -32.9880 54 -38.5224 55 -33.9481
56 -34.2199 57 -34.3158 58 -38.3589 59 -33.6938 60 -36.8323
61 -34.2792 62 -38.5264 63 -37.1039 64 -37.1796 65 -74.0458
66 -73.9634 67 -72.8699 68 -72.8518 69 -73.2439 70 -73.4457
71 -73.4091 72 -72.9363 73 -73.5864 74 -74.1451 75 -72.6919
76 -72.0630 77 -72.7096 78 -73.1630 79 -72.8964 80 -72.8425
81 -74.0114 82 -72.8171 83 -73.3385 84 -72.7190 85 -73.5758
86 -73.5317 87 -73.8662 88 -73.6648 89 -72.1339 90 -72.5206
91 -73.4185 92 -73.1960 93 -72.8535 94 -73.2691 95 -73.4876
96 -73.0997 97 -73.2419 98 -73.4256 99 -73.5419 100 -73.9281
101 -74.0926 102 -75.7371 103 -73.4976 104 -73.2573 105 -74.1050
106 -73.0011 107 -72.3376 108 -73.5811 109 -72.6691 110 -73.8353
111 -72.9524 112 -73.9195 113 -72.7957 114 -72.0906 115 -73.4569
116 -72.9892 117 -73.4043 118 -72.9473 119 -72.3933 120 -74.4261
121 -74.0472 122 -72.0269 123 -74.2563 124 -73.6136 125 -71.5278
E-fermi : 2.9140 XC(G=0): -8.7682 alpha+bet : -9.3516
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.1741 2.00000
2 -19.7907 2.00000
3 -19.7766 2.00000
4 -19.2377 2.00000
5 -19.0593 2.00000
6 -18.9764 2.00000
7 -18.7841 2.00000
8 -18.6618 2.00000
9 -18.6264 2.00000
10 -18.5068 2.00000
11 -18.4561 2.00000
12 -18.3799 2.00000
13 -18.3175 2.00000
14 -18.1827 2.00000
15 -18.1389 2.00000
16 -18.1060 2.00000
17 -18.0722 2.00000
18 -17.9870 2.00000
19 -17.9094 2.00000
20 -17.8497 2.00000
21 -17.7928 2.00000
22 -17.7821 2.00000
23 -17.7550 2.00000
24 -17.6907 2.00000
25 -17.6551 2.00000
26 -17.6041 2.00000
27 -17.5726 2.00000
28 -17.4956 2.00000
29 -17.4505 2.00000
30 -17.4061 2.00000
31 -17.3627 2.00000
32 -17.3272 2.00000
33 -17.2757 2.00000
34 -17.2432 2.00000
35 -17.1806 2.00000
36 -17.1747 2.00000
37 -17.1356 2.00000
38 -17.1133 2.00000
39 -17.0677 2.00000
40 -17.0367 2.00000
41 -16.9981 2.00000
42 -16.9716 2.00000
43 -16.9268 2.00000
44 -16.9053 2.00000
45 -16.8180 2.00000
46 -16.7789 2.00000
47 -16.7170 2.00000
48 -16.6926 2.00000
49 -16.6701 2.00000
50 -16.6529 2.00000
51 -16.5125 2.00000
52 -16.4951 2.00000
53 -16.4677 2.00000
54 -16.4030 2.00000
55 -16.3153 2.00000
56 -16.0391 2.00000
57 -15.8425 2.00000
58 -15.5167 2.00000
59 -14.4772 2.00000
60 -14.4209 2.00000
61 -14.3975 2.00000
62 -11.0271 2.00000
63 -10.2045 2.00000
64 -10.1243 2.00000
65 -9.9231 2.00000
66 -9.8700 2.00000
67 -9.6128 2.00000
68 -8.5221 2.00000
69 -8.4642 2.00000
70 -8.1962 2.00000
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79 -6.9947 2.00000
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84 -6.5801 2.00000
85 -6.4296 2.00000
86 -6.3801 2.00000
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88 -6.2746 2.00000
89 -6.1984 2.00000
90 -6.1489 2.00000
91 -5.9811 2.00000
92 -5.9277 2.00000
93 -5.8477 2.00000
94 -5.8248 2.00000
95 -5.7651 2.00000
96 -5.6934 2.00000
97 -5.5321 2.00000
98 -5.4494 2.00000
99 -5.4091 2.00000
100 -5.3732 2.00000
101 -5.3129 2.00000
102 -5.1981 2.00000
103 -5.1684 2.00000
104 -5.1501 2.00000
105 -5.1098 2.00000
106 -5.0813 2.00000
107 -5.0021 2.00000
108 -4.9504 2.00000
109 -4.8796 2.00000
110 -4.8315 2.00000
111 -4.8125 2.00000
112 -4.7515 2.00000
113 -4.6666 2.00000
114 -4.6609 2.00000
115 -4.6108 2.00000
116 -4.5869 2.00000
117 -4.5364 2.00000
118 -4.4879 2.00000
119 -4.4157 2.00000
120 -4.3888 2.00000
121 -4.3262 2.00000
122 -4.2967 2.00000
123 -4.2131 2.00000
124 -4.1182 2.00000
125 -4.0923 2.00000
126 -4.0650 2.00000
127 -3.9931 2.00000
128 -3.9443 2.00000
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130 -3.8628 2.00000
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132 -3.7325 2.00000
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135 -3.5618 2.00000
136 -3.5017 2.00000
137 -3.4559 2.00000
138 -3.4350 2.00000
139 -3.4141 2.00000
140 -3.4027 2.00000
141 -3.3007 2.00000
142 -3.2885 2.00000
143 -3.2371 2.00000
144 -3.1242 2.00000
145 -3.1040 2.00000
146 -3.0603 2.00000
147 -3.0061 2.00000
148 -2.9597 2.00000
149 -2.9380 2.00000
150 -2.9209 2.00000
151 -2.8967 2.00000
152 -2.8433 2.00000
153 -2.7712 2.00000
154 -2.7347 2.00000
155 -2.6839 2.00000
156 -2.6403 2.00000
157 -2.5969 2.00000
158 -2.5856 2.00000
159 -2.5687 2.00000
160 -2.5335 2.00000
161 -2.5217 2.00000
162 -2.4784 2.00000
163 -2.4460 2.00000
164 -2.3982 2.00000
165 -2.3870 2.00000
166 -2.3404 2.00000
167 -2.3206 2.00000
168 -2.2916 2.00000
169 -2.2002 2.00000
170 -2.1671 2.00000
171 -2.1482 2.00000
172 -2.1271 2.00000
173 -2.1063 2.00000
174 -2.0608 2.00000
175 -2.0169 2.00000
176 -1.9838 2.00000
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178 -1.9360 2.00000
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180 -1.8719 2.00000
181 -1.8020 2.00000
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186 -1.6716 2.00000
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191 -1.4845 2.00000
192 -1.4686 2.00000
193 -1.4091 2.00000
194 -1.3661 2.00000
195 -1.3586 2.00000
196 -1.3375 2.00000
197 -1.3097 2.00000
198 -1.2617 2.00000
199 -1.2531 2.00000
200 -1.2264 2.00000
201 -1.1941 2.00000
202 -1.1876 2.00000
203 -1.1513 2.00000
204 -1.1378 2.00000
205 -1.1071 2.00000
206 -1.0807 2.00000
207 -1.0360 2.00000
208 -1.0087 2.00000
209 -0.9833 2.00000
210 -0.9387 2.00000
211 -0.9345 2.00000
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213 -0.8870 2.00000
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219 -0.6950 2.00000
220 -0.6829 2.00000
221 -0.6549 2.00000
222 -0.6508 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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12.932 17.182 -0.000 0.001 -0.001 0.001 -0.003 0.004
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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 696.13999 696.13999 696.13999
Ewald -5600.31617 -5350.96489 -5973.46953 -160.77239 463.21266 320.61535
Hartree 4761.80622 5182.77050 4413.90198 -185.87825 184.90368 357.73890
E(xc) -2472.82867 -2473.10928 -2472.66744 -0.34720 0.67626 -0.34000
Local -6923.56805 -7634.18113 -6224.07535 336.91550 -617.57496 -674.97723
n-local -495.64428 -508.73251 -492.43108 13.79650 4.98066 -1.00209
augment 246.58694 249.81168 245.04837 -1.28826 -1.01237 0.57278
Kinetic 9799.12514 9842.46749 9783.45897 -7.76316 -36.00167 3.25451
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 11.3011125 4.2018537 -24.0940854 -5.3372660 -0.8157345 5.8622347
in kB 12.2926157 4.5705034 -26.2079802 -5.8055311 -0.8873030 6.3765579
external PRESSURE = -3.1149537 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1472.95
direct lattice vectors reciprocal lattice vectors
11.377909940 0.000000000 0.000000000 0.087889604 0.000000000 0.000000000
0.000000000 11.377909940 0.000000000 0.000000000 0.087889604 0.000000000
0.000000000 0.000000000 11.377909940 0.000000000 0.000000000 0.087889604
length of vectors
11.377909940 11.377909940 11.377909940 0.087889604 0.087889604 0.087889604
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.577E+02 0.302E+01 0.843E+02 -.889E+02 -.122E+01 -.654E+02 0.301E+02 -.330E+01 -.174E+02 0.500E-02 0.214E-02 0.172E-02
0.314E+02 -.132E+01 0.179E+03 -.522E+02 -.331E+01 -.193E+03 0.200E+02 0.513E+01 0.136E+02 -.521E-02 0.142E-02 -.256E-02
0.301E+02 0.540E-01 0.193E+03 -.508E+02 -.532E+01 -.211E+03 0.203E+02 0.612E+01 0.176E+02 -.489E-02 0.232E-02 -.341E-02
0.472E+02 -.922E+01 -.676E+01 -.349E+02 0.245E+02 -.109E+02 -.126E+02 -.149E+02 0.176E+02 -.192E-02 0.165E-02 -.120E-02
0.677E+02 -.102E+03 0.158E+03 -.746E+02 0.137E+03 -.161E+03 0.721E+01 -.358E+02 0.234E+01 0.326E-03 0.570E-03 -.190E-02
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0.109E+02 0.103E+03 -.213E+02 -.109E+02 -.120E+03 0.386E+02 -.768E-01 0.166E+02 -.169E+02 0.351E-02 0.284E-02 -.986E-03
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0.309E+02 -.870E+02 0.353E+02 -.424E+02 0.114E+03 -.591E+02 0.913E+01 -.272E+02 0.217E+02 0.256E-02 0.100E-02 -.240E-02
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0.341E+02 0.310E+02 0.198E+03 -.384E+02 -.378E+02 -.221E+03 0.487E+01 0.710E+01 0.231E+02 -.608E-02 -.228E-02 -.144E-02
0.138E+03 0.310E+02 -.159E+03 -.159E+03 -.337E+02 0.178E+03 0.194E+02 0.276E+01 -.179E+02 -.448E-02 0.173E-02 0.228E-02
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0.391E+02 -.127E+03 -.377E+02 -.496E+02 0.148E+03 0.200E+02 0.104E+02 -.218E+02 0.186E+02 -.277E-02 0.267E-02 0.218E-02
-.115E+03 0.451E+02 -.859E+02 0.138E+03 -.431E+02 0.777E+02 -.230E+02 -.148E+01 0.901E+01 0.336E-02 0.215E-02 0.128E-02
-.266E+02 -.445E+02 0.465E+02 0.844E+01 0.414E+02 -.620E+02 0.186E+02 0.270E+01 0.147E+02 0.563E-02 -.203E-02 0.179E-02
0.175E+03 0.132E+03 -.783E+02 -.205E+03 -.154E+03 0.853E+02 0.306E+02 0.207E+02 -.718E+01 0.103E-02 -.935E-03 -.163E-02
0.118E+02 0.738E+02 -.185E+02 -.699E+01 -.979E+02 0.202E+02 -.538E+01 0.232E+02 -.815E+00 0.264E-03 0.702E-03 0.253E-02
-.226E+03 -.922E+02 0.112E+03 0.253E+03 0.110E+03 -.134E+03 -.273E+02 -.175E+02 0.224E+02 -.597E-03 -.169E-02 -.273E-02
-.190E+03 -.206E+03 -.840E+02 0.211E+03 0.219E+03 0.100E+03 -.201E+02 -.126E+02 -.169E+02 0.220E-02 -.325E-02 0.226E-02
0.546E+02 0.128E+03 0.138E+03 -.828E+02 -.121E+03 -.159E+03 0.273E+02 -.801E+01 0.192E+02 0.363E-02 0.180E-02 -.208E-02
-----------------------------------------------------------------------------------------------
-.317E+02 -.382E+02 -.544E-01 -.782E-12 -.156E-12 0.881E-12 0.318E+02 0.382E+02 0.177E+00 -.804E-02 -.946E-03 -.112E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.44451 10.24663 1.63347 0.259566 -0.827774 0.167124
4.54161 4.27758 3.07332 -1.094946 0.498979 0.439841
1.54976 3.43912 2.77971 -0.054254 1.262517 0.748577
2.59263 0.59222 1.80996 -0.032328 -0.122105 0.326338
5.39350 5.90936 9.43577 -0.153571 -0.037365 -0.433060
11.31626 6.75616 10.60722 -0.307841 0.464710 -0.223042
8.86390 9.07470 1.89058 0.033688 -0.421391 -0.683602
8.13983 0.32752 0.92739 -0.985828 0.475360 -1.511422
6.88096 4.88339 0.79769 0.660943 -0.890255 1.014429
5.21006 0.38040 4.27350 0.204877 2.032400 1.441689
0.25039 2.61453 3.77754 -0.792054 0.914681 0.769175
3.00426 3.66315 3.93403 -0.303844 0.322315 -0.372873
1.54968 0.27423 0.34992 0.959741 -0.334602 -0.835090
2.62912 10.53812 3.08660 0.346310 1.235464 0.403644
6.82210 6.11988 8.33340 1.217108 -0.480414 0.983056
5.30368 6.88427 10.94860 -0.021433 -0.198376 -0.665568
11.08537 7.69219 8.99218 0.547053 0.148772 -0.329775
1.45837 5.74068 10.51920 0.375517 -0.300638 0.214581
1.71180 3.01644 9.56931 0.877600 0.482297 -0.342190
7.67170 2.51017 10.56026 -1.372210 1.522732 1.816705
1.23030 9.43561 5.52206 -1.500395 -0.239070 -2.209902
10.29086 5.25651 3.99891 -0.772842 0.269658 2.820116
5.58720 11.00467 8.33936 -2.884363 -1.011388 1.088936
8.13888 7.11483 4.70930 1.374666 1.484128 -0.566221
8.22906 10.46570 9.43060 -0.149952 -1.275092 1.627431
5.94839 3.12038 3.22768 0.701422 0.985675 -0.372612
0.07514 10.42804 8.07680 -0.092428 0.802519 0.535478
6.09220 4.21199 6.12717 0.502476 -0.585975 0.589570
9.87936 1.72182 8.80589 -0.327906 -0.531812 -0.027826
3.63945 8.94080 7.07087 0.609779 -1.047440 -0.014666
8.12072 7.28792 10.96490 -0.443144 0.016911 -0.965301
10.53978 0.17447 2.22891 -0.037816 1.204571 1.135610
2.25391 6.64930 8.45777 0.095267 0.138729 0.034067
2.99483 7.52615 1.04174 1.955210 -2.175672 0.193067
5.54280 7.08186 5.83389 1.376172 0.160345 -0.830660
3.58967 4.12451 7.62704 -0.259666 -1.064078 -0.484558
2.53866 0.11239 9.31976 0.119769 -0.022329 0.874788
1.19114 7.21828 3.41629 -0.533633 1.375737 -0.931835
7.82358 0.68363 6.97682 1.209268 -0.662455 -1.082935
7.04077 10.38190 2.61288 -0.466092 0.153781 0.941335
6.75064 9.78205 0.95824 -0.640019 -0.393925 -0.394491
4.83536 5.25318 3.48870 0.100116 -0.180265 -0.002778
4.28077 4.52607 2.03911 -0.077918 -0.340431 -0.126379
1.20594 4.43201 2.46156 -0.009952 -0.138137 0.022088
1.82510 2.94019 1.88108 0.329541 -0.262319 -0.817527
2.21559 1.46763 2.32214 -0.119538 0.044885 0.035622
3.60044 0.86271 1.50787 0.633242 -0.206994 -0.085998
5.23606 4.87487 9.68398 0.077819 -0.681622 0.300227
4.53791 6.18743 8.87415 -0.369017 0.443827 -0.358299
10.46610 6.12087 10.85656 -0.311983 -0.236130 0.010224
0.01245 7.47559 0.05219 -0.093192 -0.008595 0.096595
8.44340 7.89363 2.63237 -0.044506 0.158064 0.776455
8.11651 6.39073 5.89326 0.108760 -1.021874 1.426856
0.72997 8.71021 1.64567 0.666608 0.965518 -1.506009
3.77376 8.71855 1.44649 -0.325319 0.059348 0.080505
2.53900 9.48523 2.16340 -0.050871 -0.760035 -0.087460
1.11140 2.94736 8.26441 -0.006976 -0.090391 -0.322936
3.71292 1.50011 5.62019 -3.489966 1.315871 0.011583
3.30762 2.31769 4.34075 -0.237219 -0.505270 0.227241
1.28763 1.93172 5.87944 -1.276398 1.020870 -1.330035
11.18291 2.20705 8.59917 0.167326 0.994421 -0.240889
10.15073 6.24694 5.96832 -3.306711 6.342616 3.524304
9.84788 8.37145 5.63935 1.018796 -0.060406 1.696052
6.13571 1.42499 9.27934 3.210519 2.234718 0.240948
1.01752 4.06075 10.57912 0.441764 1.095455 0.188364
3.24418 3.48639 9.15210 0.281407 -0.037961 -0.700251
6.99348 4.03022 10.81252 0.945361 -3.005473 -1.195622
7.16310 1.52551 0.41533 0.045961 0.955709 -0.437967
10.04902 10.06314 2.59975 -0.177614 -0.730815 -0.581284
1.37073 10.31784 4.12073 0.294403 0.759039 0.501087
0.19684 5.94285 3.30806 1.099414 0.336306 -0.550976
10.29731 3.64738 3.78469 0.527683 -0.640467 -0.540747
6.24642 0.54458 7.24857 -0.490340 1.705286 -0.480256
4.08669 0.32287 8.99136 0.979077 0.140291 -0.228326
8.89253 6.02871 3.65982 -0.869052 0.065948 -0.457460
10.52002 5.54655 5.62670 3.517195 -7.072060 -3.726016
8.79506 11.19212 10.86485 -0.150528 -0.258608 -1.202464
6.56003 10.64762 9.55394 -0.718432 0.031833 0.823776
6.94340 3.68167 1.95505 -0.555783 0.349944 1.576965
4.55287 1.16565 5.56840 4.119735 -2.231880 -0.249297
1.44946 0.03786 8.16927 -0.042199 -0.189222 -1.039519
0.39565 9.21481 9.05561 0.647868 -0.292140 1.137884
6.56023 3.31871 4.80423 -0.028600 0.486046 0.348215
7.08918 4.80354 7.29350 0.887971 -0.215196 0.418542
10.40724 0.10765 8.89179 0.010248 -0.727683 -0.721547
8.91726 1.83296 7.46160 -0.287173 -0.163817 -0.685428
2.51525 9.84700 6.33029 2.017984 -0.003345 1.072329
4.91698 9.76521 7.60890 -0.613525 -1.010243 -0.724324
8.07238 5.94754 0.67682 1.079753 0.879835 0.166624
6.56541 7.86125 11.12754 0.667282 1.184793 0.168563
0.07551 1.09518 3.25063 -1.422528 -1.382509 -1.070717
9.16047 1.00492 1.99844 0.639915 0.490831 -0.526120
0.71722 6.85518 7.91558 -0.280740 -0.064733 0.010737
2.93129 8.16319 8.31386 0.212671 -0.252348 0.087761
2.39746 6.01811 0.48767 -0.608645 0.937063 0.231566
0.42158 8.30426 2.42277 -1.024377 -1.500578 1.514086
5.30503 5.50265 5.60465 -0.797202 0.500876 -1.021018
4.14843 7.84770 5.95835 -0.457948 0.852194 -0.395972
3.31312 5.71884 7.60971 -0.355121 0.288325 -0.052527
2.51674 4.53555 5.33623 0.317112 -0.039519 -0.034074
2.19425 10.53539 10.61465 -0.336448 0.595338 1.489291
1.80901 1.46266 10.28302 0.408828 0.297549 0.610962
1.21200 7.89131 4.92131 -0.131073 0.072146 0.412240
2.66604 7.12525 2.69120 -0.069360 -0.468303 0.027498
6.73835 11.14977 4.72236 -0.371961 -0.697459 0.119053
8.29401 10.72196 7.81354 0.816579 0.396668 -0.948402
9.18479 8.42113 4.97905 -2.379179 -0.527826 -2.134732
7.11684 1.87130 9.20451 -4.481054 -1.454783 -0.805867
0.58659 2.42439 5.35027 0.608580 -0.921038 1.309496
11.34891 9.84900 6.51320 0.029402 0.641856 -0.104761
6.52825 7.58142 4.57548 0.327388 -0.076850 -0.264410
4.09090 10.63563 3.90006 0.108555 -0.418087 -1.050440
6.33552 7.24669 7.22139 0.862543 0.638794 1.343330
8.01995 6.31617 9.53104 0.153188 0.740822 -0.886834
5.46678 1.52563 3.09901 0.566190 0.262048 -0.221716
5.51357 5.75739 0.77270 -1.290099 0.125521 0.629447
4.98131 3.43077 7.07965 -1.062792 0.519562 0.366646
3.90865 7.76484 10.95937 -0.024752 -0.883706 0.960716
9.20817 8.21871 0.46936 -0.085621 0.466528 0.827893
0.02364 0.15055 0.81772 0.433708 -0.335129 -0.849499
2.32494 3.71135 6.57015 0.337600 -0.780439 -0.223292
8.55601 8.90211 9.61624 -0.560485 -0.855553 0.931292
7.84947 0.64522 5.21905 -0.432505 0.142689 1.020354
9.26317 2.45710 10.18311 0.824762 -0.137594 -0.753001
9.74069 8.11490 8.26968 -0.898023 -1.001727 -1.888168
-----------------------------------------------------------------------------------
total drift: 0.020844 -0.011407 0.111537
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -829.8995565202 eV
energy without entropy= -829.8431756681 energy(sigma->0) = -829.88076290
d Force = 0.4637467E+01[-0.179E+01, 0.111E+02] d Energy = 0.5185634E+01-0.548E+00
d Force =-0.3895159E+03[-0.423E+03,-0.356E+03] d Ewald =-0.3894298E+03-0.861E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -5.185634 1 .order -4.637467 -11.067776 1.792843
(g-gl).g = 0.131E+02 g.g = 0.148E+02 gl.gl = 0.340E+02
g(Force) = 0.148E+02 g(Stress)= 0.000E+00 ortho = 0.472E+00
gamma = 0.38513
trial = 0.73759
opt step = 0.65376 (harmonic = 0.63476) maximal distance =0.11463505
next E = -830.000626 (d E = -5.28670)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 1) ---------------------------------------
eigenvalue-minimisations : 5376
total energy-change (2. order) :-0.4347559E-01 (-0.3125604E+01)
number of electron 546.9999702 magnetization
augmentation part 34.8866423 magnetization
free energy = -0.829943031665E+03 energy without entropy= -0.829889319212E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 2) ---------------------------------------
eigenvalue-minimisations : 6200
total energy-change (2. order) :-0.6560379E-01 (-0.8070874E-01)
number of electron 546.9999702 magnetization
augmentation part 34.9093354 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9130
0.9130
free energy = -0.830008635460E+03 energy without entropy= -0.829954973251E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 3) ---------------------------------------
eigenvalue-minimisations : 6312
total energy-change (2. order) : 0.7780545E-02 (-0.1762317E-02)
number of electron 546.9999702 magnetization
augmentation part 34.9017446 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4033
1.0213 1.7853
free energy = -0.830000854915E+03 energy without entropy= -0.829948121848E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 4) ---------------------------------------
eigenvalue-minimisations : 6200
total energy-change (2. order) : 0.2526978E-02 (-0.1524623E-02)
number of electron 546.9999702 magnetization
augmentation part 34.8908667 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2683
1.9624 0.9213 0.9213
free energy = -0.829998327937E+03 energy without entropy= -0.829946812273E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 5) ---------------------------------------
eigenvalue-minimisations : 6376
total energy-change (2. order) :-0.1384711E-04 (-0.3081579E-03)
number of electron 546.9999702 magnetization
augmentation part 34.8951446 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2772
2.2770 1.0080 1.0080 0.8157
free energy = -0.829998341784E+03 energy without entropy= -0.829947310534E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 6) ---------------------------------------
eigenvalue-minimisations : 6152
total energy-change (2. order) : 0.2204697E-04 (-0.8915042E-04)
number of electron 546.9999702 magnetization
augmentation part 34.8960725 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2570
2.3409 0.9865 0.9865 0.9856 0.9856
free energy = -0.829998319737E+03 energy without entropy= -0.829947952903E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 7) ---------------------------------------
eigenvalue-minimisations : 6352
total energy-change (2. order) : 0.4216813E-04 (-0.1076881E-04)
number of electron 546.9999702 magnetization
augmentation part 34.8967223 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3184
2.5271 1.0268 1.0268 1.2762 1.2762 0.7775
free energy = -0.829998277569E+03 energy without entropy= -0.829948595593E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 8) ---------------------------------------
eigenvalue-minimisations : 6216
total energy-change (2. order) : 0.6313840E-04 (-0.8002626E-05)
number of electron 546.9999702 magnetization
augmentation part 34.8969855 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2165
2.5643 1.3194 1.3194 0.9999 0.9999 0.7177 0.5948
free energy = -0.829998214430E+03 energy without entropy= -0.829949927536E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 9) ---------------------------------------
eigenvalue-minimisations : 5824
total energy-change (2. order) :-0.5124508E-05 (-0.5070450E-05)
number of electron 546.9999702 magnetization
augmentation part 34.8969855 magnetization
free energy = -0.829998219555E+03 energy without entropy= -0.829949907624E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -50.1364 2 -50.4183 3 -50.4773 4 -51.4513 5 -49.7877
6 -50.7187 7 -86.5841 8 -86.5386 9 -86.9019 10 -87.7860
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21 -87.9269 22 -86.9178 23 -87.8196 24 -86.6601 25 -87.1432
26 -87.4537 27 -88.0620 28 -87.5683 29 -87.5243 30 -87.6239
31 -87.2514 32 -87.7198 33 -87.1831 34 -88.1515 35 -87.1791
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91 -73.4427 92 -73.1826 93 -72.8500 94 -73.2614 95 -73.5121
96 -73.1348 97 -73.2113 98 -73.3906 99 -73.5491 100 -73.9045
101 -74.1448 102 -75.7363 103 -73.5057 104 -73.2287 105 -74.0844
106 -72.9015 107 -72.3575 108 -73.4168 109 -72.6825 110 -73.8309
111 -72.9359 112 -73.9048 113 -72.7564 114 -72.0809 115 -73.4545
116 -73.0016 117 -73.4214 118 -72.9900 119 -72.3324 120 -74.3713
121 -74.0220 122 -71.9379 123 -74.2375 124 -73.6105 125 -71.4331
E-fermi : 3.1196 XC(G=0): -8.7739 alpha+bet : -9.3516
k-point 1 : 0.0000 0.0000 0.0000
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256 0.4854 2.00000
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260 0.6892 2.00000
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262 0.7727 2.00000
263 0.7773 2.00000
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265 0.8689 2.00000
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268 1.1803 2.00000
269 1.2249 2.00000
270 1.2875 2.00000
271 1.3917 2.00000
272 1.7473 2.00000
273 1.9520 2.00000
274 3.1145 1.04331
275 3.5119 -0.01809
276 4.3531 -0.00000
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278 5.2355 -0.00000
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280 5.8754 -0.00000
281 6.1373 -0.00000
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300 7.9578 -0.00000
301 8.0159 -0.00000
302 8.0291 -0.00000
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305 8.2870 -0.00000
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309 8.5194 0.00000
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315 8.7753 0.00000
316 8.8373 0.00000
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332 9.6053 0.00000
333 9.7079 0.00000
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335 9.7638 0.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
9.732 12.930 -0.000 0.001 -0.001 0.001 -0.002 0.003
12.930 17.179 -0.000 0.001 -0.001 0.001 -0.003 0.004
-0.000 -0.000 -3.908 -0.002 -0.002 7.646 0.003 0.004
0.001 0.001 -0.002 -3.916 0.000 0.003 7.660 -0.000
-0.001 -0.001 -0.002 0.000 -3.912 0.004 -0.000 7.652
0.001 0.001 7.646 0.003 0.004 -17.068 -0.006 -0.006
-0.002 -0.003 0.003 7.660 -0.000 -0.006 -17.093 0.001
0.003 0.004 0.004 -0.000 7.652 -0.006 0.001 -17.080
total augmentation occupancy for first ion, spin component: 1
8.008 -3.506 0.008 0.027 -0.111 -0.000 0.005 -0.014
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0.008 0.005 1.675 0.008 0.051 0.134 0.005 0.009
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-0.111 0.076 0.051 0.001 1.640 0.009 0.000 0.137
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0.005 -0.003 0.005 0.155 0.000 0.001 0.014 0.000
-0.014 0.006 0.009 0.000 0.137 0.001 0.000 0.012
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 696.13999 696.13999 696.13999
Ewald -5623.88483 -5358.15305 -5990.33177 -179.22463 467.11763 316.07994
Hartree 4746.47301 5169.01222 4404.84673 -194.50592 185.66590 357.87794
E(xc) -2471.48541 -2471.78512 -2471.30335 -0.34056 0.68794 -0.31371
Local -6885.60558 -7612.50958 -6198.79945 363.49374 -622.14793 -670.68601
n-local -496.27107 -508.71049 -493.77285 13.13909 5.24502 -1.50111
augment 246.40037 249.60188 244.95078 -1.24715 -1.03002 0.54812
Kinetic 9792.93111 9835.52417 9778.43515 -6.98531 -36.53980 2.64951
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.6975901 -0.8799712 -29.8347618 -5.6707472 -1.0012723 4.6546778
in kB 5.1097332 -0.9571754 -32.4523149 -6.1682702 -1.0891189 5.0630560
external PRESSURE = -9.4332524 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1472.95
direct lattice vectors reciprocal lattice vectors
11.377909940 0.000000000 0.000000000 0.087889604 0.000000000 0.000000000
0.000000000 11.377909940 0.000000000 0.000000000 0.087889604 0.000000000
0.000000000 0.000000000 11.377909940 0.000000000 0.000000000 0.087889604
length of vectors
11.377909940 11.377909940 11.377909940 0.087889604 0.087889604 0.087889604
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.269E+02 -.457E+02 0.460E+02 0.830E+01 0.430E+02 -.616E+02 0.191E+02 0.238E+01 0.148E+02 0.251E-01 -.282E-02 0.135E-01
0.174E+03 0.131E+03 -.791E+02 -.204E+03 -.152E+03 0.863E+02 0.306E+02 0.204E+02 -.736E+01 -.865E-03 0.126E-02 -.503E-02
0.155E+02 0.708E+02 -.201E+02 -.110E+02 -.944E+02 0.215E+02 -.531E+01 0.232E+02 -.406E+00 -.169E-01 -.846E-02 0.438E-01
-.224E+03 -.916E+02 0.113E+03 0.251E+03 0.109E+03 -.135E+03 -.271E+02 -.172E+02 0.226E+02 0.494E-03 0.127E-01 -.169E-01
-.190E+03 -.205E+03 -.831E+02 0.211E+03 0.217E+03 0.988E+02 -.198E+02 -.121E+02 -.165E+02 0.711E-02 0.150E-01 0.128E-01
0.507E+02 0.130E+03 0.140E+03 -.784E+02 -.123E+03 -.160E+03 0.273E+02 -.810E+01 0.186E+02 0.223E-01 -.203E-01 -.287E-01
-----------------------------------------------------------------------------------------------
-.294E+02 -.349E+02 0.785E+00 -.284E-12 0.142E-13 -.227E-12 0.294E+02 0.349E+02 -.693E+00 0.318E-01 0.627E-01 0.254E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.44859 10.24675 1.63191 0.144249 -0.775105 0.208803
4.54308 4.28050 3.07206 -1.041887 0.369795 0.430822
1.54954 3.44042 2.78161 0.013523 1.060478 0.553309
2.59060 0.59553 1.80837 0.020206 -0.162643 0.321290
5.39021 5.91062 9.43855 -0.067500 -0.045745 -0.452190
11.31681 6.75699 10.60878 -0.243609 0.372787 -0.218142
8.86827 9.07649 1.89273 -0.022199 -0.478867 -0.786399
8.14040 0.33494 0.93041 -0.871026 0.314894 -1.492667
6.87910 4.87952 0.79325 0.687942 -0.792130 0.981707
5.20666 0.37893 4.27677 0.282514 1.875792 1.278543
0.24987 2.61556 3.77879 -0.676695 0.656085 0.774013
3.00443 3.66383 3.93291 -0.266374 0.298728 -0.320418
1.54761 0.26959 0.34502 0.806352 -0.195410 -0.638553
2.62760 10.53759 3.08669 0.282970 1.143353 0.358479
6.82451 6.12286 8.33269 1.110447 -0.445167 0.946852
5.29535 6.88800 10.95254 0.170897 -0.250587 -0.672960
11.09045 7.68977 8.99043 0.111707 0.279910 -0.414520
1.45813 5.73342 10.52390 0.359215 -0.093318 0.102431
1.71064 3.01310 9.56836 0.791182 0.613026 -0.169724
7.67339 2.52098 10.57687 -1.600211 0.949473 0.674590
1.22448 9.43366 5.52236 -1.193564 -0.022217 -1.977514
10.28855 5.25183 4.00107 -0.598098 0.318354 2.463356
5.58877 11.00966 8.34181 -2.631948 -1.153316 0.953089
8.13974 7.12129 4.70629 1.230753 1.248347 -0.422833
8.23586 10.46704 9.43945 -0.190105 -1.436630 1.144501
5.95161 3.11550 3.22361 0.592906 1.004571 -0.288908
0.07212 10.42875 8.07632 -0.084939 0.607090 0.557511
6.09284 4.20543 6.12876 0.403067 -0.406682 0.479587
9.88226 1.72483 8.80983 -0.457383 -0.605443 -0.055733
3.63767 8.94447 7.07656 0.531908 -0.967454 -0.130045
8.11714 7.28435 10.96841 -0.192705 0.202507 -0.974904
10.54522 0.17369 2.23980 -0.130851 1.093306 0.775168
2.25848 6.64551 8.45251 -0.090677 0.279837 0.137259
2.98113 7.53650 1.03364 2.129616 -2.305045 0.375004
5.53498 7.08345 5.82988 1.301218 0.169991 -0.668894
3.59343 4.11850 7.63417 -0.367548 -0.901146 -0.698417
2.53727 0.10266 9.31578 0.201388 0.114983 0.789243
1.19212 7.21962 3.41666 -0.454839 1.231924 -0.818282
7.82793 0.68844 6.97171 1.095488 -0.687068 -0.815177
7.04020 10.38166 2.61250 -0.422541 0.145597 0.858200
6.74996 9.78216 0.95807 -0.568473 -0.359152 -0.360451
4.83403 5.25436 3.48971 0.122127 -0.148740 0.002243
4.28116 4.52835 2.03776 -0.074563 -0.336863 -0.116359
1.20678 4.43021 2.46253 -0.038026 -0.058240 -0.002279
1.82559 2.93683 1.87868 0.266989 -0.152362 -0.630664
2.21539 1.47039 2.32514 -0.112889 0.002276 -0.008384
3.60171 0.86546 1.50779 0.552281 -0.229028 -0.072094
5.23495 4.87345 9.68257 0.088378 -0.635336 0.299825
4.53552 6.18414 8.87349 -0.351554 0.458714 -0.347095
10.46535 6.12007 10.85718 -0.270721 -0.189472 -0.001955
0.01341 7.47659 0.05356 -0.106127 -0.005494 0.091182
8.44284 7.89038 2.62840 -0.041145 0.185094 0.774351
8.11540 6.39016 5.89575 0.111400 -0.914576 1.238386
0.72958 8.71276 1.64194 0.516853 0.817630 -1.222353
3.77370 8.71842 1.44655 -0.352373 0.070134 0.040327
2.53951 9.48152 2.15775 -0.054001 -0.619574 0.012870
1.10811 2.94642 8.26465 0.017403 -0.073465 -0.329887
3.70867 1.50207 5.62217 -2.892564 1.063200 -0.010013
3.31066 2.31695 4.34044 -0.253611 -0.460449 0.211627
1.28689 1.93211 5.88038 -1.108771 0.910137 -1.218570
11.18926 2.20382 8.59795 0.113985 0.975067 -0.203899
10.14691 6.25666 5.97225 -2.552045 4.902907 2.840159
9.85503 8.36984 5.64202 0.710235 -0.030472 1.397604
6.12977 1.41427 9.27437 3.413765 2.361999 0.279826
1.00981 4.06382 10.58160 0.569302 0.782357 0.036479
3.24303 3.48964 9.15344 0.219689 -0.118279 -0.561744
6.99251 4.02894 10.79952 0.856278 -2.639980 -0.869495
7.15826 1.52583 0.40786 0.067297 0.837185 -0.156242
10.04908 10.06322 2.60271 -0.117688 -0.760684 -0.527137
1.36173 10.31285 4.11589 0.356017 0.753750 0.528015
0.20224 5.93786 3.29879 0.884772 0.286224 -0.375326
10.29511 3.63655 3.78442 0.456122 -0.399013 -0.504321
6.24459 0.55029 7.23981 -0.468843 1.525467 -0.281613
4.09086 0.33586 8.99566 0.781342 -0.018024 -0.245169
8.89392 6.03006 3.65576 -0.851881 0.059892 -0.405788
10.52140 5.54334 5.61923 2.798090 -5.634686 -2.867428
8.80437 11.19606 10.86784 -0.192858 -0.217455 -1.082636
6.56332 10.64926 9.56628 -0.820965 0.065333 0.530031
6.94991 3.67445 1.94986 -0.591438 0.376984 1.517533
4.55764 1.16789 5.56546 3.439364 -1.921527 -0.138519
1.44370 0.04248 8.16362 0.108908 -0.213096 -0.923026
0.39602 9.21291 9.05581 0.692932 -0.180183 1.062566
6.56780 3.31247 4.80357 -0.111267 0.515795 0.323542
7.09150 4.80226 7.29102 0.820065 -0.162883 0.450033
10.41225 0.10368 8.89387 -0.165427 -0.528792 -0.689442
8.91828 1.84635 7.46416 -0.244498 -0.303138 -0.681133
2.51793 9.85807 6.33081 1.693865 -0.120628 0.933975
4.92344 9.75911 7.60389 -0.455104 -0.637532 -0.474704
8.07285 5.94720 0.68183 0.992927 0.785373 0.133652
6.56545 7.86283 11.12606 0.494645 1.082915 0.190804
0.08245 1.08795 3.24777 -1.271630 -1.015402 -0.793935
9.16333 1.00153 2.01021 0.510472 0.533460 -0.613712
0.71313 6.85301 7.91266 -0.034048 -0.114559 -0.001797
2.93100 8.17175 8.32241 0.114624 -0.452328 0.085870
2.40495 6.01927 0.48781 -0.698460 0.919864 0.195436
0.42803 8.30631 2.42759 -0.984341 -1.268810 1.169069
5.29895 5.49967 5.60157 -0.658647 0.434284 -0.900280
4.13373 7.85212 5.96052 -0.158349 0.610012 -0.472254
3.32008 5.71701 7.61088 -0.332663 0.243209 -0.095308
2.51338 4.53580 5.33542 0.334916 -0.030558 -0.035318
2.19291 10.53235 10.61578 -0.293719 0.509913 1.386040
1.80751 1.45722 10.27893 0.407265 0.338852 0.605713
1.21785 7.89179 4.92735 -0.188204 -0.077536 0.271871
2.66879 7.12902 2.69102 -0.116122 -0.433599 -0.040015
6.74147 11.14637 4.72043 -0.357909 -0.592482 0.129561
8.29415 10.71888 7.80077 0.790246 0.392005 -0.472218
9.18389 8.42083 4.97993 -2.021091 -0.459921 -1.837584
7.12072 1.86549 9.19804 -4.375200 -1.223651 -0.158962
0.59621 2.42748 5.35172 0.383548 -0.835718 1.090570
11.33853 9.84460 6.51471 0.150154 0.627693 -0.179295
6.52346 7.58458 4.57271 0.371034 -0.101689 -0.239047
4.08668 10.62687 3.90713 0.165124 -0.305535 -1.046930
6.33563 7.25453 7.21973 0.780396 0.483099 1.251066
8.02400 6.31346 9.53067 0.083835 0.725171 -0.853783
5.45748 1.52051 3.09310 0.623511 0.313832 -0.171653
5.51285 5.75617 0.77753 -1.266024 0.169508 0.524034
4.97802 3.42271 7.08036 -0.922143 0.547579 0.323460
3.90196 7.77033 10.95666 -0.016746 -0.836614 0.954894
9.21758 8.22665 0.46652 -0.256777 0.317184 0.839670
0.01651 0.15341 0.81230 0.529451 -0.351779 -0.752656
2.32358 3.71710 6.57212 0.384516 -0.796050 -0.166540
8.56256 8.89401 9.61267 -0.822471 -0.433564 1.075303
7.85528 0.64718 5.22037 -0.503086 0.100545 0.868592
9.25830 2.45621 10.18776 1.018089 -0.103943 -0.753157
9.72968 8.12131 8.28282 -0.380592 -1.208639 -1.921486
-----------------------------------------------------------------------------------
total drift: 0.029307 0.008924 0.117185
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -829.9982195549 eV
energy without entropy= -829.9499076236 energy(sigma->0) = -829.98211558
d Force = 0.9778149E-01[-0.818E-02, 0.204E+00] d Energy = 0.9866303E-01-0.882E-03
d Force = 0.4761930E+02[ 0.472E+02, 0.481E+02] d Ewald = 0.4761898E+02 0.326E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 1) ---------------------------------------
eigenvalue-minimisations : 5376
total energy-change (2. order) : 0.9143963E+00 (-0.1393324E+03)
number of electron 547.0000200 magnetization
augmentation part 35.1023430 magnetization
free energy = -0.829083818085E+03 energy without entropy= -0.829027577766E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 2) ---------------------------------------
eigenvalue-minimisations : 6232
total energy-change (2. order) :-0.3523085E+01 (-0.4125405E+01)
number of electron 547.0000196 magnetization
augmentation part 35.2620646 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8336
0.8336
free energy = -0.832606902842E+03 energy without entropy= -0.832551158217E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 3) ---------------------------------------
eigenvalue-minimisations : 6312
total energy-change (2. order) : 0.3712256E+00 (-0.1208509E+00)
number of electron 547.0000198 magnetization
augmentation part 35.0992931 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1574
1.1574 1.1574
free energy = -0.832235677274E+03 energy without entropy= -0.832179610580E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 4) ---------------------------------------
eigenvalue-minimisations : 6200
total energy-change (2. order) : 0.1061181E+00 (-0.4954456E-01)
number of electron 547.0000196 magnetization
augmentation part 35.0510683 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1292
1.6715 1.0396 0.6764
free energy = -0.832129559212E+03 energy without entropy= -0.832074076984E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 5) ---------------------------------------
eigenvalue-minimisations : 6568
total energy-change (2. order) : 0.1279211E-01 (-0.1546291E-01)
number of electron 547.0000199 magnetization
augmentation part 35.0411612 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1226
2.0052 0.9532 0.9532 0.5790
free energy = -0.832116767099E+03 energy without entropy= -0.832060879441E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 6) ---------------------------------------
eigenvalue-minimisations : 6240
total energy-change (2. order) : 0.3164861E-03 (-0.3683564E-02)
number of electron 547.0000198 magnetization
augmentation part 35.0410957 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1590
2.2665 1.0802 1.0802 0.7849 0.5831
free energy = -0.832116450613E+03 energy without entropy= -0.832060800247E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 7) ---------------------------------------
eigenvalue-minimisations : 6088
total energy-change (2. order) :-0.7515587E-03 (-0.6702436E-03)
number of electron 547.0000198 magnetization
augmentation part 35.0432309 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2129
2.4164 1.2447 1.2447 0.8988 0.8988 0.5738
free energy = -0.832117202172E+03 energy without entropy= -0.832061585965E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 8) ---------------------------------------
eigenvalue-minimisations : 6400
total energy-change (2. order) : 0.2259485E-03 (-0.9532102E-04)
number of electron 547.0000198 magnetization
augmentation part 35.0457474 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2460
2.5158 1.5656 1.2975 0.9711 0.9711 0.5878 0.8134
free energy = -0.832116976223E+03 energy without entropy= -0.832061340053E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 9) ---------------------------------------
eigenvalue-minimisations : 6720
total energy-change (2. order) : 0.1035490E-03 (-0.5933760E-04)
number of electron 547.0000198 magnetization
augmentation part 35.0466310 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2434
2.6273 1.5865 1.4556 0.9776 0.9776 0.5872 0.8676 0.8676
free energy = -0.832116872674E+03 energy without entropy= -0.832061262735E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 10) ---------------------------------------
eigenvalue-minimisations : 6240
total energy-change (2. order) : 0.2357621E-04 (-0.1572352E-04)
number of electron 547.0000198 magnetization
augmentation part 35.0464513 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2461
2.6366 1.9229 1.1605 1.1605 1.0017 1.0017 0.5875 0.8717 0.8717
free energy = -0.832116849098E+03 energy without entropy= -0.832061247076E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 11) ---------------------------------------
eigenvalue-minimisations : 5248
total energy-change (2. order) : 0.1633050E-04 (-0.3593003E-05)
number of electron 547.0000198 magnetization
augmentation part 35.0467769 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3376
2.9858 2.3128 1.4386 1.4386 0.5874 0.9616 0.9616 0.8863 0.9016 0.9016
free energy = -0.832116832767E+03 energy without entropy= -0.832061239828E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 12) ---------------------------------------
eigenvalue-minimisations : 4200
total energy-change (2. order) : 0.1361726E-04 (-0.1329718E-05)
number of electron 547.0000198 magnetization
augmentation part 35.0467404 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3380
2.9517 2.4770 1.7777 1.2235 1.0380 1.0380 0.5874 0.9623 0.9623 0.8498
0.8498
free energy = -0.832116819150E+03 energy without entropy= -0.832061235561E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 13) ---------------------------------------
eigenvalue-minimisations : 4592
total energy-change (2. order) : 0.8163115E-06 (-0.2771464E-05)
number of electron 547.0000198 magnetization
augmentation part 35.0467404 magnetization
free energy = -0.832116818334E+03 energy without entropy= -0.832061236471E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -50.1676 2 -50.4757 3 -50.5179 4 -51.3763 5 -49.8732
6 -50.7883 7 -86.4889 8 -86.5158 9 -87.2342 10 -87.4947
11 -86.8195 12 -86.2531 13 -88.5123 14 -87.0944 15 -86.7404
16 -86.4622 17 -86.4229 18 -87.0985 19 -87.8677 20 -87.4474
21 -87.8451 22 -86.6566 23 -87.4685 24 -86.5936 25 -87.0735
26 -87.3755 27 -88.1170 28 -87.5666 29 -87.2902 30 -87.4517
31 -87.4071 32 -87.6070 33 -86.9464 34 -87.9170 35 -87.0418
36 -87.8415 37 -88.7058 38 -87.3297 39 -87.6021 40 -34.5825
41 -34.4406 42 -34.6158 43 -34.6110 44 -34.5360 45 -35.2532
46 -35.7517 47 -35.5052 48 -34.5676 49 -34.7949 50 -34.9447
51 -34.8931 52 -33.1637 53 -33.0160 54 -37.6092 55 -33.5611
56 -33.9389 57 -34.1539 58 -36.8573 59 -33.8264 60 -37.2832
61 -33.8330 62 -35.8118 63 -36.5626 64 -41.0359 65 -74.0427
66 -73.8770 67 -72.9950 68 -72.8231 69 -72.9848 70 -73.6213
71 -73.1345 72 -72.7653 73 -73.0791 74 -74.2332 75 -72.8004
76 -72.2923 77 -72.9463 78 -73.0657 79 -73.3053 80 -72.8875
81 -73.8791 82 -72.9310 83 -73.4502 84 -72.8165 85 -73.5714
86 -73.5799 87 -73.5333 88 -73.7344 89 -72.2292 90 -72.5499
91 -73.3526 92 -73.1099 93 -72.8712 94 -73.1811 95 -73.4826
96 -73.0200 97 -73.2295 98 -73.3225 99 -73.3455 100 -74.0834
101 -74.0745 102 -75.8185 103 -73.4703 104 -73.2843 105 -74.0193
106 -73.1580 107 -72.6183 108 -74.1411 109 -72.7192 110 -73.7434
111 -73.0199 112 -73.6517 113 -72.7879 114 -72.4311 115 -73.3895
116 -73.1175 117 -73.4275 118 -72.8965 119 -72.6812 120 -74.2930
121 -74.2567 122 -72.4167 123 -74.1828 124 -73.5191 125 -71.8660
E-fermi : 1.9942 XC(G=0): -8.7526 alpha+bet : -9.3516
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.2509 2.00000
2 -19.9489 2.00000
3 -19.9431 2.00000
4 -19.8043 2.00000
5 -19.1679 2.00000
6 -18.8735 2.00000
7 -18.8506 2.00000
8 -18.7862 2.00000
9 -18.6676 2.00000
10 -18.6185 2.00000
11 -18.4530 2.00000
12 -18.4029 2.00000
13 -18.3076 2.00000
14 -18.2853 2.00000
15 -18.1292 2.00000
16 -18.0962 2.00000
17 -18.0653 2.00000
18 -17.9744 2.00000
19 -17.9339 2.00000
20 -17.9226 2.00000
21 -17.8619 2.00000
22 -17.8083 2.00000
23 -17.7354 2.00000
24 -17.6661 2.00000
25 -17.6530 2.00000
26 -17.5927 2.00000
27 -17.5729 2.00000
28 -17.5057 2.00000
29 -17.4637 2.00000
30 -17.3611 2.00000
31 -17.3191 2.00000
32 -17.3014 2.00000
33 -17.2668 2.00000
34 -17.2321 2.00000
35 -17.2202 2.00000
36 -17.1909 2.00000
37 -17.1407 2.00000
38 -17.1138 2.00000
39 -17.0626 2.00000
40 -17.0172 2.00000
41 -16.9908 2.00000
42 -16.9766 2.00000
43 -16.9484 2.00000
44 -16.9223 2.00000
45 -16.8658 2.00000
46 -16.8447 2.00000
47 -16.7810 2.00000
48 -16.7525 2.00000
49 -16.7270 2.00000
50 -16.7113 2.00000
51 -16.5835 2.00000
52 -16.5822 2.00000
53 -16.5484 2.00000
54 -16.4771 2.00000
55 -16.2466 2.00000
56 -16.2220 2.00000
57 -16.1006 2.00000
58 -15.8071 2.00000
59 -15.0168 2.00000
60 -14.6808 2.00000
61 -14.3871 2.00000
62 -11.0580 2.00000
63 -10.2931 2.00000
64 -10.1831 2.00000
65 -9.9820 2.00000
66 -9.8725 2.00000
67 -9.6885 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 696.13999 696.13999 696.13999
Ewald -5615.73497 -5343.70102 -5851.74459 -77.54757 449.59927 364.98492
Hartree 4779.77610 5217.28859 4453.97611 -142.84844 167.79115 376.67337
E(xc) -2476.16531 -2476.56431 -2476.28669 -0.24284 0.43900 -0.31915
Local -6930.55410 -7685.10303 -6382.08751 222.71770 -590.00874 -735.01602
n-local -494.93964 -503.56268 -479.49824 11.61089 7.92520 0.23243
augment 247.16554 250.36655 244.76779 -1.87206 -0.94878 0.30233
Kinetic 9818.94207 9859.92777 9787.92187 -10.26247 -33.75996 2.50193
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 24.6296932 14.7918643 -6.8112780 1.5552172 1.0371439 9.3598165
in kB 26.7905795 16.0896286 -7.4088656 1.6916642 1.1281378 10.1810001
external PRESSURE = 11.8237809 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1472.95
direct lattice vectors reciprocal lattice vectors
11.377909940 0.000000000 0.000000000 0.087889604 0.000000000 0.000000000
0.000000000 11.377909940 0.000000000 0.000000000 0.087889604 0.000000000
0.000000000 0.000000000 11.377909940 0.000000000 0.000000000 0.087889604
length of vectors
11.377909940 11.377909940 11.377909940 0.087889604 0.087889604 0.087889604
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.481E+02 -.214E+02 0.530E+01 -.284E-13 -.313E-12 -.341E-12 0.482E+02 0.214E+02 -.520E+01 0.130E-02 -.468E-03 0.384E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.43049 10.22870 1.64480 0.187661 -0.390672 -0.106851
4.51196 4.27355 3.08835 -0.621341 0.708674 0.078138
1.55098 3.45748 2.78410 -0.111111 0.567619 0.584635
2.60170 0.57457 1.82389 0.073710 0.396833 -0.053141
5.40587 5.90297 9.41386 -0.620826 -0.569135 -0.106872
11.30844 6.76104 10.59573 -0.594633 0.512155 -0.175853
8.84497 9.05634 1.86380 0.192998 0.253240 0.584641
8.11785 0.30329 0.88107 -0.569926 0.517903 -0.276119
6.90426 4.88193 0.83853 0.257972 -0.198069 -0.360979
5.23075 0.42879 4.28847 0.187785 0.248049 -0.247307
0.23737 2.62491 3.78966 -0.810581 0.737621 0.536680
2.99758 3.66697 3.93158 -0.450748 0.163242 -0.287380
1.57657 0.28946 0.35628 0.711188 -0.366800 -0.365744
2.64190 10.56608 3.09428 0.668357 0.642043 -0.078092
6.83690 6.09730 8.35771 0.874048 -0.276619 0.135006
5.34271 6.86291 10.91679 -0.262452 0.560436 -0.243428
11.06642 7.70873 8.99024 1.646177 -0.215300 -0.145752
1.46750 5.76926 10.50163 0.046163 -0.669116 0.559628
1.73449 3.04433 9.56951 0.725969 -0.322744 -1.079009
7.62856 2.48587 10.50529 1.483572 1.727320 3.857094
1.22806 9.44336 5.47634 -0.059930 -0.435445 -0.141877
10.28716 5.28345 4.04523 -0.656486 -0.385341 -0.363097
5.52136 10.95768 8.35045 -0.820325 2.036525 0.156967
8.16291 7.11561 4.71247 0.343023 0.602258 -0.399616
8.19605 10.42775 9.41894 -1.135258 0.543297 1.873638
5.94809 3.16360 3.23837 0.000609 0.171208 0.346394
0.08602 10.43871 8.09141 0.213913 0.740329 0.173668
6.09853 4.23057 6.13124 0.240104 -0.205119 1.032578
9.85684 1.69551 8.78800 0.779946 0.111333 -0.457619
3.65896 8.90353 7.04390 0.450102 -1.288465 0.456996
8.13152 7.30755 10.92815 -1.031689 -0.006958 -0.642191
10.51387 0.20234 2.20037 0.096475 -0.153457 1.052969
2.23256 6.67160 8.48311 1.055817 -0.810031 -0.506039
3.10060 7.43059 1.08439 1.063473 -0.785592 0.041278
5.60513 7.07901 5.83578 0.798982 0.495006 -0.284262
3.56555 4.12964 7.58118 0.025753 -0.343640 0.746996
2.54906 0.15606 9.35430 -0.505232 -0.687684 0.208405
1.17675 7.24034 3.39634 -0.240690 0.550911 -0.543457
7.82983 0.64787 6.98007 -0.513507 -0.767698 -1.463143
7.03368 10.38619 2.63380 -0.333379 0.087401 0.568929
6.74071 9.77348 0.95084 -0.648617 -0.353542 -0.168328
4.84368 5.24485 3.48449 -0.060986 -0.104492 0.060282
4.27745 4.50887 2.04217 -0.139498 -0.333809 -0.039099
1.20149 4.43832 2.45737 -0.108871 0.086352 0.033348
1.82902 2.95099 1.87700 0.235070 -0.134991 -0.461426
2.21390 1.45599 2.30925 -0.118153 0.248424 0.165089
3.60753 0.84594 1.50656 0.584436 -0.187598 0.060177
5.24275 4.86657 9.69667 0.020365 -0.311525 0.120083
4.54011 6.21164 8.86915 -0.180126 0.216722 -0.335470
10.46317 6.12001 10.85389 -0.255977 -0.263055 -0.003534
0.00600 7.47120 0.04848 -0.059809 -0.003733 0.096059
8.44486 7.91153 2.66659 -0.061362 0.129063 0.644529
8.12369 6.37261 5.91060 0.258180 -0.722612 1.098102
0.74326 8.71782 1.63397 -0.386417 -0.321015 1.035599
3.76606 8.72069 1.44716 -0.342337 -0.284534 0.220829
2.53562 9.48696 2.18757 -0.074394 -0.745364 -0.019621
1.12567 2.94969 8.25596 -0.017122 -0.130599 -0.065944
3.66581 1.51573 5.61158 2.238764 -0.914614 -0.300058
3.28905 2.31049 4.34686 -0.229642 -0.454273 0.256128
1.26578 1.95053 5.84805 0.000701 0.111356 -0.289930
11.15865 2.24262 8.59974 -0.122756 0.718621 -0.352997
10.10944 6.31617 6.01558 1.720370 -3.146912 -0.942337
9.83369 8.37759 5.65947 -1.145524 0.238873 -0.579408
6.23761 1.52341 9.30662 -9.404109 -3.860962 0.781619
1.06291 4.06540 10.56948 -0.062999 2.045531 0.779556
3.25398 3.47001 9.13377 0.701707 0.242136 -1.079952
7.01685 3.97627 10.84787 0.457368 -1.425399 -0.525156
7.18506 1.54299 0.44338 -0.347116 1.218348 -1.295544
10.04611 10.04570 2.57538 -0.195508 0.251324 -0.908189
1.41675 10.35585 4.15304 -0.054838 1.095591 -0.169977
0.19395 5.97038 3.33878 0.611897 -0.157550 -0.621195
10.31688 3.68412 3.77446 0.335851 -1.070673 -0.652321
6.24362 0.55480 7.27921 -0.566841 0.671421 0.310525
4.08665 0.26759 8.96769 0.264613 0.868377 0.413539
8.86749 6.02431 3.66783 -0.286595 -0.257369 -0.350146
10.57714 5.43336 5.59377 -1.519350 3.211661 3.797532
8.75140 11.17058 10.82787 0.025012 -0.111316 -1.161390
6.52763 10.64219 9.51372 0.058022 -0.355520 1.788920
6.90262 3.72064 2.01108 0.331370 0.612622 0.764457
4.61005 1.11296 5.57773 -2.712552 1.252772 1.489929
1.47625 0.01353 8.17238 0.184023 0.174950 -0.387714
0.40967 9.21879 9.07866 0.027791 -0.294842 0.877960
6.52573 3.35666 4.81430 0.419251 0.191458 0.165197
7.09782 4.80528 7.31412 0.916988 -0.614209 0.067135
10.38234 0.11253 8.86749 0.834273 -1.371081 -0.607823
8.90745 1.76956 7.43545 -0.014733 0.792158 -0.275844
2.54202 9.79755 6.34911 0.237803 0.167460 -0.303014
4.87946 9.77665 7.61940 -1.087284 -2.914029 -1.794043
8.09269 5.96665 0.65866 0.352548 0.082787 0.208947
6.57634 7.87892 11.13811 0.538820 0.758445 -0.089867
0.01756 1.10290 3.24486 -0.956150 -0.770311 -0.705055
9.15985 1.03128 1.93490 0.144230 0.109546 -0.836962
0.73371 6.86178 7.92789 -1.437811 0.097158 -0.039934
2.93507 8.11684 8.27969 0.795674 0.777726 0.245121
2.35007 6.03390 0.49148 -0.187586 0.615691 0.402192
0.37223 8.26702 2.42871 -0.056035 0.607993 -1.672478
5.31587 5.52501 5.59743 -0.606604 -0.145793 -0.904012
4.20695 7.84277 5.93858 -0.412165 0.805067 -0.435016
3.27623 5.73204 7.60265 -0.348166 -0.370364 0.148076
2.53846 4.53380 5.33885 0.190747 -0.180959 0.153734
2.19332 10.55969 10.64106 0.033119 0.524386 0.883250
1.82446 1.49324 10.31392 0.563336 0.178826 0.306991
1.18310 7.88753 4.90194 0.005596 0.622281 0.732654
2.65181 7.09956 2.69108 0.169981 -0.514781 0.280799
6.71711 11.15080 4.73345 -0.031827 -0.951555 0.101521
8.31122 10.74382 7.85687 0.871053 -0.320369 -1.725652
9.14311 8.41208 4.93404 0.868760 0.197200 0.696513
7.00205 1.86834 9.22826 7.808189 3.887719 -2.682673
0.55458 2.39252 5.36868 -0.615817 0.019006 0.038687
0.01826 9.88167 6.50281 -0.515513 0.609889 0.312207
6.55682 7.56575 4.58181 0.492003 0.126466 -0.530911
4.11245 10.66574 3.84663 0.705186 0.062048 -0.560137
6.35259 7.22443 7.25653 0.796303 0.957746 0.851810
8.00472 6.34391 9.51339 0.817137 0.613303 -0.466851
5.52009 1.55429 3.12008 0.438350 0.524325 -0.405117
5.48814 5.76638 0.76408 -0.055918 -0.778007 0.895167
4.97447 3.47714 7.08389 -0.746898 0.187290 0.125035
3.93655 7.72285 10.99227 0.246392 -1.063264 0.485622
9.16262 8.19229 0.50024 0.644937 0.474322 -0.113341
0.06567 0.13054 0.82369 -0.235359 -0.207113 -0.611469
2.33933 3.66913 6.55811 -0.199197 -0.730865 -0.835516
8.50985 8.92655 9.65551 0.631958 -3.505847 0.642165
7.81361 0.63923 5.23301 -0.035836 0.140598 0.911309
9.30668 2.45850 10.14654 -1.811934 -0.228360 -0.205833
9.77861 8.06063 8.17095 -1.907525 -0.407350 -1.603926
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total drift: 0.074149 0.014809 0.096063
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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
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free energy TOTEN = -832.1168183339 eV
energy without entropy= -832.0612364710 energy(sigma->0) = -832.09829105
d Force = 0.1910046E+01[-0.375E+01, 0.757E+01] d Energy = 0.2118599E+01-0.209E+00
d Force =-0.1611276E+03[-0.180E+03,-0.143E+03] d Ewald =-0.1611890E+03 0.614E-01
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Conjugate gradient step on ions:
trial-energy change: -2.118599 1 .order -1.910046 -7.569232 3.749139
(g-gl).g = 0.139E+02 g.g = 0.161E+02 gl.gl = 0.148E+02
g(Force) = 0.161E+02 g(Stress)= 0.000E+00 ortho = 0.976E-01
gamma = 0.93914
trial = 0.46627
opt step = 0.32280 (harmonic = 0.31182) maximal distance =0.08271268
next E = -832.687535 (d E = -2.68932)
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