vasp.6.1.1 19Jun20 (build Jun 25 2020 02:42:34) complex
MD_VERSION_INFO: Compiled 2020-06-25T09:42:34-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gpu from
svn 13539
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2021.06.20 20:29:17
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 7.94, 16.07] = [ 17.64, 72.34] Ry
Optimized for a Real-space Cutoff 1.55 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 7.937 159.560 0.97E-04 0.31E-03 0.13E-06
0 7 7.937 115.863 0.95E-04 0.31E-03 0.13E-06
1 7 7.937 88.339 0.40E-03 0.66E-03 0.12E-06
1 7 7.937 48.592 0.39E-03 0.64E-03 0.12E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 7.87, 16.08] = [ 17.33, 72.37] Ry
Optimized for a Real-space Cutoff 1.85 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 7.867 18.925 0.30E-03 0.75E-03 0.10E-05
0 9 7.867 11.611 0.29E-03 0.73E-03 0.99E-06
1 8 7.867 4.196 0.27E-03 0.13E-02 0.91E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0052 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0868 (will be added to EATOM!!)
POSCAR: No title
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 0.063 0.131 0.603- 13 2.36 4 2.39 100 2.39 5 2.41
2 0.188 0.125 0.405- 6 2.35 14 2.35 3 2.36 35 2.36
3 0.063 0.125 0.340- 2 2.36 98 2.36 15 2.36 7 2.36
4 0.189 0.131 0.670- 8 2.35 33 2.37 16 2.38 1 2.39
5 0.063 0.000 0.539- 102 2.39 6 2.40 25 2.40 1 2.41
6 0.188 0.000 0.470- 37 2.31 26 2.35 2 2.35 5 2.40
7 0.063 0.000 0.274- 3 2.36 27 2.36
8 0.140 0.003 0.720- 104 2.28 28 2.33 4 2.35
9 0.063 0.375 0.607- 13 2.38 21 2.38 108 2.39 12 2.39
10 0.188 0.375 0.405- 14 2.35 22 2.35 11 2.36 43 2.36
11 0.063 0.375 0.340- 10 2.36 106 2.36 23 2.36 15 2.36
12 0.193 0.367 0.670- 24 2.32 16 2.37 41 2.39 9 2.39
13 0.063 0.254 0.536- 1 2.36 110 2.36 14 2.36 9 2.38
14 0.188 0.250 0.470- 45 2.35 10 2.35 2 2.35 13 2.36
15 0.063 0.250 0.274- 3 2.36 11 2.36
16 0.230 0.249 0.737- 48 2.34 12 2.37 4 2.38
17 0.061 0.625 0.606- 29 2.37 21 2.37 20 2.38 116 2.39
18 0.188 0.625 0.405- 22 2.35 30 2.35 19 2.36 51 2.36
19 0.063 0.625 0.340- 18 2.36 114 2.36 31 2.36 23 2.36
20 0.191 0.624 0.667- 32 2.32 24 2.32 17 2.38 49 2.41
21 0.062 0.499 0.540- 17 2.37 9 2.38 118 2.40 22 2.40
22 0.188 0.500 0.470- 53 2.32 18 2.35 10 2.35 21 2.40
23 0.063 0.500 0.274- 11 2.36 19 2.36
24 0.257 0.497 0.702- 12 2.32 20 2.32 56 2.33
25 0.061 0.869 0.601- 29 2.33 28 2.36 124 2.38 5 2.40
26 0.188 0.875 0.405- 6 2.35 30 2.35 27 2.36 59 2.36
27 0.063 0.875 0.340- 26 2.36 122 2.36 31 2.36 7 2.36
28 0.186 0.877 0.667- 8 2.33 32 2.34 25 2.36 57 2.39
29 0.063 0.745 0.535- 25 2.33 126 2.35 30 2.35 17 2.37
30 0.188 0.750 0.470- 29 2.35 26 2.35 18 2.35 61 2.36
31 0.063 0.750 0.274- 19 2.36 27 2.36
32 0.257 0.751 0.703- 20 2.32 64 2.33 28 2.34
33 0.312 0.119 0.602- 37 2.32 4 2.37 36 2.37 45 2.38
34 0.438 0.125 0.405- 38 2.35 46 2.35 35 2.36 67 2.36
35 0.313 0.125 0.340- 2 2.36 34 2.36 39 2.36 47 2.36
36 0.439 0.125 0.665- 40 2.34 48 2.34 65 2.36 33 2.37
37 0.312 0.001 0.533- 6 2.31 38 2.32 33 2.32 57 2.33
38 0.438 0.000 0.470- 37 2.32 34 2.35 58 2.35 69 2.39
39 0.313 0.000 0.274- 35 2.36 59 2.36
40 0.501 0.997 0.705- 72 2.32 36 2.34 60 2.34
41 0.313 0.375 0.597- 53 2.35 45 2.35 44 2.39 12 2.39
42 0.438 0.375 0.405- 46 2.35 54 2.35 43 2.36 75 2.36
43 0.313 0.375 0.340- 10 2.36 42 2.36 47 2.36 55 2.36
44 0.434 0.384 0.668- 48 2.32 56 2.37 73 2.38 41 2.39
45 0.312 0.246 0.536- 41 2.35 14 2.35 46 2.36 33 2.38
46 0.438 0.250 0.470- 34 2.35 42 2.35 77 2.36 45 2.36
47 0.313 0.250 0.274- 35 2.36 43 2.36
48 0.375 0.253 0.704- 44 2.32 16 2.34 36 2.34
49 0.316 0.626 0.596- 61 2.34 53 2.34 52 2.35 20 2.41
50 0.438 0.625 0.405- 54 2.35 62 2.35 51 2.36 83 2.36
51 0.313 0.625 0.340- 18 2.36 50 2.36 55 2.36 63 2.36
52 0.432 0.625 0.670- 49 2.35 64 2.38 56 2.39 81 2.39
53 0.313 0.500 0.533- 54 2.32 22 2.32 49 2.34 41 2.35
54 0.438 0.500 0.470- 53 2.32 50 2.35 42 2.35 85 2.40
55 0.313 0.500 0.274- 43 2.36 51 2.36
56 0.401 0.502 0.737- 24 2.33 44 2.37 52 2.39
57 0.313 0.882 0.602- 37 2.33 60 2.36 61 2.39 28 2.39
58 0.438 0.875 0.405- 38 2.35 62 2.35 59 2.36 91 2.36
59 0.313 0.875 0.340- 26 2.36 58 2.36 39 2.36 63 2.36
60 0.436 0.868 0.669- 40 2.34 64 2.36 57 2.36 89 2.40
61 0.313 0.755 0.536- 49 2.34 62 2.35 30 2.36 57 2.39
62 0.438 0.750 0.470- 61 2.35 58 2.35 50 2.35 93 2.37
63 0.313 0.750 0.274- 51 2.36 59 2.36
64 0.402 0.748 0.735- 32 2.33 60 2.36 52 2.38
65 0.564 0.132 0.600- 77 2.33 68 2.36 36 2.36 69 2.40
66 0.688 0.125 0.405- 70 2.35 78 2.35 67 2.36 99 2.36
67 0.563 0.125 0.340- 34 2.36 66 2.36 71 2.36 79 2.36
68 0.686 0.120 0.668- 80 2.35 65 2.36 72 2.37 97 2.40
69 0.563 1.000 0.539- 70 2.39 38 2.39 65 2.40 89 2.41
70 0.688 0.000 0.470- 101 2.33 90 2.35 66 2.35 69 2.39
71 0.563 0.000 0.274- 67 2.36 91 2.36
72 0.646 1.000 0.734- 40 2.32 68 2.37 92 2.38
73 0.563 0.377 0.606- 85 2.37 77 2.37 44 2.38 76 2.38
74 0.688 0.375 0.405- 78 2.35 86 2.35 75 2.36 107 2.36
75 0.563 0.375 0.340- 42 2.36 74 2.36 79 2.36 87 2.36
76 0.694 0.382 0.668- 80 2.34 88 2.37 105 2.37 73 2.38
77 0.563 0.256 0.536- 65 2.33 78 2.35 46 2.36 73 2.37
78 0.688 0.250 0.470- 66 2.35 74 2.35 77 2.35 109 2.36
79 0.563 0.250 0.274- 67 2.36 75 2.36
80 0.751 0.249 0.703- 76 2.34 112 2.34 68 2.35
81 0.564 0.626 0.610- 85 2.39 93 2.39 52 2.39 84 2.40
82 0.688 0.625 0.405- 86 2.35 94 2.35 83 2.36 115 2.36
83 0.563 0.625 0.340- 50 2.36 82 2.36 87 2.36 95 2.36
84 0.695 0.625 0.672- 113 2.35 88 2.39 96 2.39 81 2.40
85 0.563 0.503 0.540- 73 2.37 81 2.39 86 2.40 54 2.40
86 0.688 0.500 0.470- 117 2.33 82 2.35 74 2.35 85 2.40
87 0.563 0.500 0.274- 75 2.36 83 2.36
88 0.727 0.501 0.737- 120 2.32 76 2.37 84 2.39
89 0.564 0.870 0.603- 93 2.35 92 2.38 60 2.40 69 2.41
90 0.688 0.875 0.405- 70 2.35 94 2.35 91 2.36 123 2.36
91 0.563 0.875 0.340- 58 2.36 90 2.36 71 2.36 95 2.36
92 0.687 0.876 0.672- 89 2.38 121 2.38 72 2.38 96 2.39
93 0.563 0.746 0.537- 89 2.35 94 2.37 62 2.37 81 2.39
94 0.688 0.750 0.470- 82 2.35 90 2.35 125 2.36 93 2.37
95 0.563 0.750 0.274- 83 2.36 91 2.36
96 0.730 0.752 0.733- 129 2.38 92 2.39 84 2.39 128 2.42
97 0.813 0.120 0.602- 101 2.33 100 2.36 109 2.39 68 2.40
98 0.938 0.125 0.405- 102 2.35 110 2.35 3 2.36 99 2.36
99 0.813 0.125 0.340- 66 2.36 98 2.36 103 2.36 111 2.36
100 0.936 0.133 0.670- 104 2.34 97 2.36 112 2.37 1 2.39
101 0.813 1.000 0.534- 121 2.32 70 2.33 102 2.33 97 2.33
102 0.938 0.000 0.470- 101 2.33 98 2.35 122 2.35 5 2.39
103 0.813 0.000 0.274- 99 2.36 123 2.36
104 0.992 0.002 0.709- 8 2.28 124 2.33 100 2.34
105 0.813 0.376 0.596- 117 2.35 109 2.35 76 2.37 108 2.38
106 0.938 0.375 0.405- 110 2.35 118 2.35 11 2.36 107 2.36
107 0.813 0.375 0.340- 74 2.36 106 2.36 111 2.36 119 2.36
108 0.932 0.367 0.669- 120 2.33 112 2.38 105 2.38 9 2.39
109 0.813 0.246 0.536- 105 2.35 110 2.35 78 2.36 97 2.39
110 0.938 0.250 0.470- 98 2.35 106 2.35 109 2.35 13 2.36
111 0.813 0.250 0.274- 99 2.36 107 2.36
112 0.896 0.250 0.738- 80 2.34 100 2.37 108 2.38
113 0.811 0.629 0.598- 125 2.34 117 2.35 84 2.35 116 2.39
114 0.938 0.625 0.405- 118 2.35 126 2.35 19 2.36 115 2.36
115 0.813 0.625 0.340- 82 2.36 114 2.36 119 2.36 127 2.36
116 0.932 0.630 0.670- 120 2.33 128 2.37 113 2.39 17 2.39
117 0.812 0.503 0.534- 86 2.33 118 2.33 105 2.35 113 2.35
118 0.938 0.500 0.470- 117 2.33 114 2.35 106 2.35 21 2.40
119 0.813 0.500 0.274- 107 2.36 115 2.36
120 0.872 0.498 0.704- 88 2.32 116 2.33 108 2.33
121 0.810 0.882 0.603- 101 2.32 124 2.37 92 2.38 125 2.38
122 0.938 0.875 0.405- 102 2.35 126 2.35 123 2.36 27 2.36
123 0.813 0.875 0.340- 90 2.36 122 2.36 103 2.36 127 2.36
124 0.936 0.872 0.668- 104 2.33 121 2.37 128 2.37 25 2.38
125 0.812 0.756 0.536- 113 2.34 94 2.36 126 2.36 121 2.38
126 0.938 0.750 0.470- 29 2.35 114 2.35 122 2.35 125 2.36
127 0.813 0.750 0.274- 115 2.36 123 2.36
128 0.887 0.753 0.730- 132 1.50 124 2.37 116 2.37 96 2.42
129 0.704 0.746 0.846- 131 1.50 130 1.50 133 1.51 96 2.38
130 0.749 0.666 0.871- 129 1.50
131 0.609 0.740 0.861- 129 1.50
132 0.919 0.755 0.798- 128 1.50
133 0.743 0.823 0.880- 129 1.51
LATTYP: Found a simple tetragonal cell.
ALAT = 15.3610800000
C/A-ratio = 1.3581024251
Lattice vectors:
A1 = ( 15.3610800000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 15.3610800000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 20.8619200000)
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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained 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 : 4922.6366
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
position of ions in fractional coordinates (direct lattice)
0.062748170 0.130852530 0.603299780
0.187658810 0.125379980 0.405453440
0.062658810 0.125379980 0.339659390
0.188893460 0.130565900 0.670069330
0.062571150 0.000491870 0.539140970
0.187658810 0.000379980 0.470486050
0.062658810 0.000379980 0.273816580
0.140071540 0.002651820 0.719957380
0.062526190 0.374694410 0.607352850
0.187658810 0.375379980 0.405453440
0.062658810 0.375379980 0.339659390
0.193147820 0.366943620 0.669612200
0.062635720 0.254058290 0.536048140
0.187658810 0.250379980 0.470486050
0.062658810 0.250379980 0.273816580
0.229675920 0.248777700 0.737313200
0.060669990 0.624691600 0.605706400
0.187658810 0.625379980 0.405453440
0.062658810 0.625379980 0.339659390
0.191433020 0.624102140 0.666554690
0.062392840 0.499184850 0.539538230
0.187658810 0.500379980 0.470486050
0.062658810 0.500379980 0.273816580
0.256953570 0.496688430 0.702156480
0.061351720 0.868610070 0.600876300
0.187658810 0.875379980 0.405453440
0.062658810 0.875379980 0.339659390
0.185806580 0.877010630 0.667053670
0.062624650 0.745456930 0.535351530
0.187658810 0.750379980 0.470486050
0.062658810 0.750379980 0.273816580
0.256528750 0.751019760 0.703114410
0.311532610 0.119447780 0.601740870
0.437658810 0.125379980 0.405453440
0.312658810 0.125379980 0.339659390
0.439343600 0.125296260 0.665388790
0.312427550 0.000880920 0.532580220
0.437658810 0.000379980 0.470486050
0.312658810 0.000379980 0.273816580
0.500589540 0.996771490 0.705113210
0.313088040 0.374545320 0.596710150
0.437658810 0.375379980 0.405453440
0.312658810 0.375379980 0.339659390
0.433699730 0.383985960 0.668487840
0.312175630 0.246072540 0.535816480
0.437658810 0.250379980 0.470486050
0.312658810 0.250379980 0.273816580
0.375062340 0.253288800 0.703970810
0.316089170 0.626444290 0.596082580
0.437658810 0.625379980 0.405453440
0.312658810 0.625379980 0.339659390
0.431609780 0.624753300 0.670262080
0.312973780 0.500388890 0.532962110
0.437658810 0.500379980 0.470486050
0.312658810 0.500379980 0.273816580
0.401065570 0.502451370 0.737095150
0.313273340 0.881703360 0.601562310
0.437658810 0.875379980 0.405453440
0.312658810 0.875379980 0.339659390
0.436356320 0.867812010 0.668796990
0.312842770 0.754815130 0.535599660
0.437658810 0.750379980 0.470486050
0.312658810 0.750379980 0.273816580
0.401533900 0.748311020 0.735410460
0.564367270 0.132023430 0.599693080
0.687658810 0.125379980 0.405453440
0.562658810 0.125379980 0.339659390
0.685619690 0.119647040 0.668374180
0.562990560 0.999805980 0.538756650
0.687658810 0.000379980 0.470486050
0.562658810 0.000379980 0.273816580
0.646302920 0.999838800 0.733569490
0.563471760 0.377402710 0.606220130
0.687658810 0.375379980 0.405453440
0.562658810 0.375379980 0.339659390
0.693863360 0.382220870 0.668073130
0.562901860 0.256154370 0.535659350
0.687658810 0.250379980 0.470486050
0.562658810 0.250379980 0.273816580
0.750950350 0.249498460 0.702980070
0.563651990 0.625560530 0.609517090
0.687658810 0.625379980 0.405453440
0.562658810 0.625379980 0.339659390
0.694793230 0.624614560 0.671965550
0.562783300 0.502550390 0.539584600
0.687658810 0.500379980 0.470486050
0.562658810 0.500379980 0.273816580
0.727463170 0.500785800 0.736625210
0.564044320 0.869595290 0.602878730
0.687658810 0.875379980 0.405453440
0.562658810 0.875379980 0.339659390
0.687016670 0.876048450 0.671804010
0.562711540 0.745816700 0.536830210
0.687658810 0.750379980 0.470486050
0.562658810 0.750379980 0.273816580
0.729966960 0.751692510 0.733115850
0.813106670 0.119549610 0.602219440
0.937658810 0.125379980 0.405453440
0.812658810 0.125379980 0.339659390
0.935888770 0.133221550 0.669832910
0.812573080 0.999942500 0.533553160
0.937658810 0.000379980 0.470486050
0.812658810 0.000379980 0.273816580
0.992169650 0.001836410 0.708513930
0.813017110 0.375596350 0.595693440
0.937658810 0.375379980 0.405453440
0.812658810 0.375379980 0.339659390
0.931675930 0.367367710 0.669118660
0.812835190 0.246362130 0.535797410
0.937658810 0.250379980 0.470486050
0.812658810 0.250379980 0.273816580
0.895830660 0.249964990 0.738381670
0.810643440 0.628670200 0.598174280
0.937658810 0.625379980 0.405453440
0.812658810 0.625379980 0.339659390
0.931847150 0.629722250 0.669667280
0.812491340 0.503159160 0.533907500
0.937658810 0.500379980 0.470486050
0.812658810 0.500379980 0.273816580
0.872001780 0.498471560 0.703625210
0.810432480 0.881582040 0.602911240
0.937658810 0.875379980 0.405453440
0.812658810 0.875379980 0.339659390
0.936230840 0.871936360 0.667908840
0.812297190 0.755711660 0.536118630
0.937658810 0.750379980 0.470486050
0.812658810 0.750379980 0.273816580
0.887448290 0.752531400 0.730270980
0.704408680 0.745515910 0.845738370
0.749433150 0.665506210 0.870892850
0.609160730 0.740064860 0.861212270
0.918907940 0.754761350 0.798207560
0.742739450 0.822597290 0.880462100
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
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Space group operators:
irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z
1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 328
number of dos NEDOS = 301 number of ions NIONS = 133
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 302400
max r-space proj IRMAX = 1686 max aug-charges IRDMAX= 2253
dimension x,y,z NGX = 60 NGY = 60 NGZ = 84
dimension x,y,z NGXF= 120 NGYF= 120 NGZF= 168
support grid NGXF= 120 NGYF= 120 NGZF= 168
ions per type = 129 4
NGX,Y,Z is equivalent to a cutoff of 6.49, 6.49, 6.69 a.u.
NGXF,Y,Z is equivalent to a cutoff of 12.99, 12.99, 13.39 a.u.
SYSTEM = No title
POSCAR = No title
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
METAGGA= F non-selfconsistent MetaGGA calc.
Electronic Relaxation 1
ENCUT = 250.0 eV 18.37 Ry 4.29 a.u. 19.80 19.80 26.90*2*pi/ulx,y,z
ENINI = 250.0 initial cutoff
ENAUG = 400.0 eV augmentation charge cutoff
NELM = 60; 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
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 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= -0.539E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 1.00
Ionic Valenz
ZVAL = 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00
NELECT = 520.0000 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 = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.76E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 37.01 249.77
Fermi-wavevector in a.u.,A,eV,Ry = 0.773885 1.462431 8.148512 0.598899
Thomas-Fermi vector in A = 1.875825
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
--------------------------------------------------------------------------------------------------------
Static calculation
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 68
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 : 250.00
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.06274817 0.13085253 0.60329978
0.18765881 0.12537998 0.40545344
0.06265881 0.12537998 0.33965939
0.18889346 0.13056590 0.67006933
0.06257115 0.00049187 0.53914097
0.18765881 0.00037998 0.47048605
0.06265881 0.00037998 0.27381658
0.14007154 0.00265182 0.71995738
0.06252619 0.37469441 0.60735285
0.18765881 0.37537998 0.40545344
0.06265881 0.37537998 0.33965939
0.19314782 0.36694362 0.66961220
0.06263572 0.25405829 0.53604814
0.18765881 0.25037998 0.47048605
0.06265881 0.25037998 0.27381658
0.22967592 0.24877770 0.73731320
0.06066999 0.62469160 0.60570640
0.18765881 0.62537998 0.40545344
0.06265881 0.62537998 0.33965939
0.19143302 0.62410214 0.66655469
0.06239284 0.49918485 0.53953823
0.18765881 0.50037998 0.47048605
0.06265881 0.50037998 0.27381658
0.25695357 0.49668843 0.70215648
0.06135172 0.86861007 0.60087630
0.18765881 0.87537998 0.40545344
0.06265881 0.87537998 0.33965939
0.18580658 0.87701063 0.66705367
0.06262465 0.74545693 0.53535153
0.18765881 0.75037998 0.47048605
0.06265881 0.75037998 0.27381658
0.25652875 0.75101976 0.70311441
0.31153261 0.11944778 0.60174087
0.43765881 0.12537998 0.40545344
0.31265881 0.12537998 0.33965939
0.43934360 0.12529626 0.66538879
0.31242755 0.00088092 0.53258022
0.43765881 0.00037998 0.47048605
0.31265881 0.00037998 0.27381658
0.50058954 0.99677149 0.70511321
0.31308804 0.37454532 0.59671015
0.43765881 0.37537998 0.40545344
0.31265881 0.37537998 0.33965939
0.43369973 0.38398596 0.66848784
0.31217563 0.24607254 0.53581648
0.43765881 0.25037998 0.47048605
0.31265881 0.25037998 0.27381658
0.37506234 0.25328880 0.70397081
0.31608917 0.62644429 0.59608258
0.43765881 0.62537998 0.40545344
0.31265881 0.62537998 0.33965939
0.43160978 0.62475330 0.67026208
0.31297378 0.50038889 0.53296211
0.43765881 0.50037998 0.47048605
0.31265881 0.50037998 0.27381658
0.40106557 0.50245137 0.73709515
0.31327334 0.88170336 0.60156231
0.43765881 0.87537998 0.40545344
0.31265881 0.87537998 0.33965939
0.43635632 0.86781201 0.66879699
0.31284277 0.75481513 0.53559966
0.43765881 0.75037998 0.47048605
0.31265881 0.75037998 0.27381658
0.40153390 0.74831102 0.73541046
0.56436727 0.13202343 0.59969308
0.68765881 0.12537998 0.40545344
0.56265881 0.12537998 0.33965939
0.68561969 0.11964704 0.66837418
0.56299056 0.99980598 0.53875665
0.68765881 0.00037998 0.47048605
0.56265881 0.00037998 0.27381658
0.64630292 0.99983880 0.73356949
0.56347176 0.37740271 0.60622013
0.68765881 0.37537998 0.40545344
0.56265881 0.37537998 0.33965939
0.69386336 0.38222087 0.66807313
0.56290186 0.25615437 0.53565935
0.68765881 0.25037998 0.47048605
0.56265881 0.25037998 0.27381658
0.75095035 0.24949846 0.70298007
0.56365199 0.62556053 0.60951709
0.68765881 0.62537998 0.40545344
0.56265881 0.62537998 0.33965939
0.69479323 0.62461456 0.67196555
0.56278330 0.50255039 0.53958460
0.68765881 0.50037998 0.47048605
0.56265881 0.50037998 0.27381658
0.72746317 0.50078580 0.73662521
0.56404432 0.86959529 0.60287873
0.68765881 0.87537998 0.40545344
0.56265881 0.87537998 0.33965939
0.68701667 0.87604845 0.67180401
0.56271154 0.74581670 0.53683021
0.68765881 0.75037998 0.47048605
0.56265881 0.75037998 0.27381658
0.72996696 0.75169251 0.73311585
0.81310667 0.11954961 0.60221944
0.93765881 0.12537998 0.40545344
0.81265881 0.12537998 0.33965939
0.93588877 0.13322155 0.66983291
0.81257308 0.99994250 0.53355316
0.93765881 0.00037998 0.47048605
0.81265881 0.00037998 0.27381658
0.99216965 0.00183641 0.70851393
0.81301711 0.37559635 0.59569344
0.93765881 0.37537998 0.40545344
0.81265881 0.37537998 0.33965939
0.93167593 0.36736771 0.66911866
0.81283519 0.24636213 0.53579741
0.93765881 0.25037998 0.47048605
0.81265881 0.25037998 0.27381658
0.89583066 0.24996499 0.73838167
0.81064344 0.62867020 0.59817428
0.93765881 0.62537998 0.40545344
0.81265881 0.62537998 0.33965939
0.93184715 0.62972225 0.66966728
0.81249134 0.50315916 0.53390750
0.93765881 0.50037998 0.47048605
0.81265881 0.50037998 0.27381658
0.87200178 0.49847156 0.70362521
0.81043248 0.88158204 0.60291124
0.93765881 0.87537998 0.40545344
0.81265881 0.87537998 0.33965939
0.93623084 0.87193636 0.66790884
0.81229719 0.75571166 0.53611863
0.93765881 0.75037998 0.47048605
0.81265881 0.75037998 0.27381658
0.88744829 0.75253140 0.73027098
0.70440868 0.74551591 0.84573837
0.74943315 0.66550621 0.87089285
0.60916073 0.74006486 0.86121227
0.91890794 0.75476135 0.79820756
0.74273945 0.82259729 0.88046210
position of ions in cartesian coordinates (Angst):
0.96387966 2.01003618 12.58599175
2.88264199 1.92597190 8.45853723
0.96250699 1.92597190 7.08594702
2.90160755 2.00563324 13.97893276
0.96116044 0.00755565 11.24751578
2.88264199 0.00583690 9.81524234
0.96250699 0.00583690 5.71233959
2.15165013 0.04073482 15.01969326
0.96046981 5.75571081 12.67054657
2.88264199 5.76624190 8.45853723
0.96250699 5.76624190 7.08594702
2.96695911 5.63665030 13.96939615
0.96215231 3.90260972 11.18299341
2.88264199 3.84610690 9.81524234
0.96250699 3.84610690 5.71233959
3.52807018 3.82149415 15.38176899
0.93195657 9.59593764 12.63619846
2.88264199 9.60651190 8.45853723
0.96250699 9.60651190 7.08594702
2.94061793 9.58688290 13.90561062
0.95842141 7.66801842 11.25580339
2.88264199 7.68637690 9.81524234
0.96250699 7.68637690 5.71233959
3.94708435 7.62967071 14.64833231
0.94242868 13.34278877 12.53543330
2.88264199 13.44678190 8.45853723
0.96250699 13.44678190 7.08594702
2.85418974 13.47183045 13.91602030
0.96198226 11.45102354 11.16846079
2.88264199 11.52664690 9.81524234
0.96250699 11.52664690 5.71233959
3.94055865 11.53647461 14.66831657
4.78547734 1.83484690 12.55346989
6.72291199 1.92597190 8.45853723
4.80277699 1.92597190 7.08594702
6.74879219 1.92468587 13.88128771
4.79922459 0.01353188 11.11064594
6.72291199 0.00583690 9.81524234
4.80277699 0.00583690 5.71233959
7.68959597 15.31148660 14.71001538
4.80937043 5.75342062 12.44851941
6.72291199 5.76624190 8.45853723
4.80277699 5.76624190 7.08594702
6.66209625 5.89843905 13.94593984
4.79535483 3.77993997 11.17816054
6.72291199 3.84610690 9.81524234
4.80277699 3.84610690 5.71233959
5.76136261 3.89078952 14.68618272
4.85547103 9.62286085 12.43542710
6.72291199 9.60651190 8.45853723
4.80277699 9.60651190 7.08594702
6.62999236 9.59688542 13.98295389
4.80761527 7.68651377 11.11861290
6.72291199 7.68637690 9.81524234
4.80277699 7.68637690 5.71233959
6.16080031 7.71819569 15.37722005
4.81221684 13.54391585 12.54974479
6.72291199 13.44678190 8.45853723
4.80277699 13.44678190 7.08594702
6.70290434 13.33052971 13.95238930
4.80560282 11.59477560 11.17363726
6.72291199 11.52664690 9.81524234
4.80277699 11.52664690 5.71233959
6.16799436 11.49486544 15.34207418
8.66929078 2.02802247 12.51074906
10.56318199 1.92597190 8.45853723
8.64304699 1.92597190 7.08594702
10.53185891 1.83790775 13.94356867
8.64814303 15.35809964 11.23949813
10.56318199 0.00583690 9.81524234
8.64304699 0.00583690 5.71233959
9.92791086 15.35860379 15.30366801
8.65553478 5.79731322 12.64691585
10.56318199 5.76624190 8.45853723
8.64304699 5.76624190 7.08594702
10.65849058 5.87132536 13.93728819
8.64678050 3.93480777 11.17488251
10.56318199 3.84610690 9.81524234
8.64304699 3.84610690 5.71233959
11.53540840 3.83256580 14.66551398
8.65830331 9.60928535 12.71569677
10.56318199 9.60651190 8.45853723
8.64304699 9.60651190 7.08594702
10.67277439 9.59475423 14.01849155
8.64495929 7.71971674 11.25677076
10.56318199 7.68637690 9.81524234
8.64304699 7.68637690 5.71233959
11.17461995 7.69261074 15.36741620
8.66432992 13.35792282 12.57720783
10.56318199 13.44678190 8.45853723
8.64304699 13.44678190 7.08594702
10.55331803 13.45705032 14.01512151
8.64385698 11.45654999 11.19930889
10.56318199 11.52664690 9.81524234
8.64304699 11.52664690 5.71233959
11.21308087 11.54680878 15.29420421
12.49019661 1.83641112 12.56345378
14.40345199 1.92597190 8.45853723
12.48331699 1.92597190 7.08594702
14.37626227 2.04642689 13.97400058
12.48200009 15.36019674 11.13094334
14.40345199 0.00583690 9.81524234
12.48331699 0.00583690 5.71233959
15.24079737 0.02820924 14.78096093
12.48882087 5.76956558 12.42730889
14.40345199 5.76624190 8.45853723
12.48331699 5.76624190 7.08594702
14.31154849 5.64316478 13.95909996
12.48602638 3.78438839 11.17776270
14.40345199 3.84610690 9.81524234
12.48331699 3.84610690 5.71233959
13.76092643 3.83973221 15.40405933
12.45235873 9.65705324 12.47906398
14.40345199 9.60651190 8.45853723
12.48331699 9.60651190 7.08594702
14.31417862 9.67321386 13.97054522
12.48074447 7.72906811 11.13833555
14.40345199 7.68637690 9.81524234
12.48331699 7.68637690 5.71233959
13.39488910 7.65706151 14.67897284
12.44911816 13.54205224 12.57788606
14.40345199 13.44678190 8.45853723
12.48331699 13.44678190 7.08594702
14.38151683 13.39388418 13.93386079
12.47776212 11.60854727 11.18446397
14.40345199 11.52664690 9.81524234
12.48331699 11.52664690 5.71233959
13.63216418 11.55969504 15.23485476
10.82047809 11.45192953 17.64372622
11.51210257 10.22289413 18.16849697
9.35736671 11.36819552 17.96654148
14.11541838 11.59394948 16.65214226
11.40928011 12.63598278 18.36812989
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 44177
maximum and minimum number of plane-waves per node : 44177 44177
maximum number of plane-waves: 44177
maximum index in each direction:
IXMAX= 19 IYMAX= 19 IZMAX= 26
IXMIN= -19 IYMIN= -19 IZMIN= -26
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 108 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 170289. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12478. kBytes
fftplans : 21749. kBytes
grid : 46310. kBytes
one-center: 408. kBytes
wavefun : 59344. kBytes
INWAV: cpu time 0.0001: real time 0.0001
Broyden mixing: mesh for mixing (old mesh)
NGX = 39 NGY = 39 NGZ = 53
(NGX =120 NGY =120 NGZ =168)
gives a total of 80613 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 520.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1592
Maximum index for augmentation-charges 519 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.104
Maximum number of real-space cells 3x 3x 2
Maximum number of reciprocal cells 3x 3x 3
FEWALD: cpu time 0.0283: real time 0.0283
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.9067: real time 0.9062
SETDIJ: cpu time 0.0512: real time 0.0512
EDDAV: cpu time 7.7294: real time 8.1557
DOS: cpu time 0.0072: real time 0.0072
--------------------------------------------
LOOP: cpu time 8.6968: real time 9.1225
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.1533038E+04 (-0.1225064E+05)
number of electron 520.0000000 magnetization
augmentation part 520.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25918.72855755
-Hartree energ DENC = -38481.82883525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.09046069
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = 0.01249076
eigenvalues EBANDS = -419.56349489
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1533.03820388 eV
energy without entropy = 1533.02571313 energy(sigma->0) = 1533.03404030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 12.7019: real time 12.9146
DOS: cpu time 0.0018: real time 0.0018
--------------------------------------------
LOOP: cpu time 12.7052: real time 12.9182
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.2031273E+04 (-0.1946579E+04)
number of electron 520.0000000 magnetization
augmentation part 520.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25918.72855755
-Hartree energ DENC = -38481.82883525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.09046069
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = 0.03931436
eigenvalues EBANDS = -2450.86343281
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -498.23491043 eV
energy without entropy = -498.27422480 energy(sigma->0) = -498.24801522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 12.6934: real time 13.1076
DOS: cpu time 0.0010: real time 0.0010
--------------------------------------------
LOOP: cpu time 12.6952: real time 13.1095
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.1692195E+03 (-0.1650395E+03)
number of electron 520.0000000 magnetization
augmentation part 520.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25918.72855755
-Hartree energ DENC = -38481.82883525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.09046069
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.24058039
eigenvalues EBANDS = -2619.80306609
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -667.45443847 eV
energy without entropy = -667.21385807 energy(sigma->0) = -667.37424500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 14.5950: real time 14.9893
DOS: cpu time 0.0011: real time 0.0053
--------------------------------------------
LOOP: cpu time 14.5967: real time 14.9954
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.8148396E+01 (-0.8086454E+01)
number of electron 520.0000000 magnetization
augmentation part 520.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25918.72855755
-Hartree energ DENC = -38481.82883525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.09046069
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.25674893
eigenvalues EBANDS = -2627.93529319
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -675.60283411 eV
energy without entropy = -675.34608517 energy(sigma->0) = -675.51725113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 13.3176: real time 13.7164
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1678: real time 0.2538
MIXING: cpu time 0.0233: real time 0.0234
--------------------------------------------
LOOP: cpu time 13.5108: real time 13.9957
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.2297100E+00 (-0.2291803E+00)
number of electron 519.9999995 magnetization
augmentation part -30.8022841 magnetization
Broyden mixing:
rms(total) = 0.41012E+01 rms(broyden)= 0.41010E+01
rms(prec ) = 0.42802E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25918.72855755
-Hartree energ DENC = -38481.82883525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.09046069
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.25772624
eigenvalues EBANDS = -2628.16402587
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -675.83254410 eV
energy without entropy = -675.57481786 energy(sigma->0) = -675.74663535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.7105: real time 0.7117
SETDIJ: cpu time 0.0432: real time 0.0432
EDDAV: cpu time 12.1291: real time 12.3397
DOS: cpu time 0.0015: real time 0.0015
CHARGE: cpu time 0.2549: real time 0.3068
MIXING: cpu time 0.0428: real time 0.0428
--------------------------------------------
LOOP: cpu time 13.1836: real time 13.4473
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1303463E+02 (-0.1968210E+01)
number of electron 519.9999988 magnetization
augmentation part -30.4061023 magnetization
Broyden mixing:
rms(total) = 0.24390E+01 rms(broyden)= 0.24389E+01
rms(prec ) = 0.25171E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3450
2.3450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25918.72855755
-Hartree energ DENC = -38731.51768289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1199.63466647
PAW double counting = 25114.55305990 -22851.33726917
entropy T*S EENTRO = -0.05400271
eigenvalues EBANDS = -2373.81800930
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -662.79791097 eV
energy without entropy = -662.74390826 energy(sigma->0) = -662.77991007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 1.7099: real time 1.7314
SETDIJ: cpu time 0.0527: real time 0.0527
EDDAV: cpu time 13.1346: real time 13.3578
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1508: real time 0.3104
MIXING: cpu time 0.0293: real time 0.0293
--------------------------------------------
LOOP: cpu time 15.0799: real time 15.4843
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.3308591E+01 (-0.1643979E+01)
number of electron 519.9999989 magnetization
augmentation part -30.0738587 magnetization
Broyden mixing:
rms(total) = 0.58994E+00 rms(broyden)= 0.58988E+00
rms(prec ) = 0.86900E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5760
0.7049 2.4471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25918.72855755
-Hartree energ DENC = -38921.11549395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1178.28627948
PAW double counting = 52992.30032945 -50736.14069357
entropy T*S EENTRO = -0.17827822
eigenvalues EBANDS = -2195.07956417
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -659.48932027 eV
energy without entropy = -659.31104205 energy(sigma->0) = -659.42989420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 1.0331: real time 1.0321
SETDIJ: cpu time 0.0467: real time 0.0466
EDDAV: cpu time 12.8494: real time 13.5481
DOS: cpu time 0.0014: real time 0.0014
CHARGE: cpu time 0.1940: real time 0.2144
MIXING: cpu time 0.0354: real time 0.0663
--------------------------------------------
LOOP: cpu time 14.1610: real time 14.9099
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.3359569E+00 (-0.7558893E+00)
number of electron 519.9999981 magnetization
augmentation part -30.0121976 magnetization
Broyden mixing:
rms(total) = 0.33610E+00 rms(broyden)= 0.33601E+00
rms(prec ) = 0.47372E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2583
2.4752 0.8153 0.4845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25918.72855755
-Hartree energ DENC = -38952.41145785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.84616085
PAW double counting = 56892.03298780 -54636.12439905
entropy T*S EENTRO = -0.02000930
eigenvalues EBANDS = -2165.79498378
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -659.15336336 eV
energy without entropy = -659.13335406 energy(sigma->0) = -659.14669359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 1.0239: real time 1.0818
SETDIJ: cpu time 0.0460: real time 0.0460
EDDAV: cpu time 13.0163: real time 13.2778
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1767: real time 0.1890
MIXING: cpu time 0.0241: real time 0.0241
--------------------------------------------
LOOP: cpu time 14.2885: real time 14.6202
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.2232988E+00 (-0.1512421E+00)
number of electron 519.9999984 magnetization
augmentation part -30.0121044 magnetization
Broyden mixing:
rms(total) = 0.19155E+00 rms(broyden)= 0.19152E+00
rms(prec ) = 0.23637E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2176
2.4608 0.9857 0.9857 0.4383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25918.72855755
-Hartree energ DENC = -38952.27848236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.96295227
PAW double counting = 58353.53099876 -56097.35216548
entropy T*S EENTRO = -0.07772894
eigenvalues EBANDS = -2166.80039395
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.93006458 eV
energy without entropy = -658.85233564 energy(sigma->0) = -658.90415493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.7814: real time 0.7820
SETDIJ: cpu time 0.0594: real time 0.0595
EDDAV: cpu time 13.2891: real time 13.4017
DOS: cpu time 0.0012: real time 0.0165
CHARGE: cpu time 0.2298: real time 0.2839
MIXING: cpu time 0.0332: real time 0.0332
--------------------------------------------
LOOP: cpu time 14.3950: real time 14.5778
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.1464068E-01 (-0.6780555E-01)
number of electron 519.9999984 magnetization
augmentation part -30.0228076 magnetization
Broyden mixing:
rms(total) = 0.16444E+00 rms(broyden)= 0.16442E+00
rms(prec ) = 0.23221E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1422
2.3878 1.2514 1.2514 0.4707 0.3497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25918.72855755
-Hartree energ DENC = -38958.41175275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.87457685
PAW double counting = 58449.75822708 -56193.33355199
entropy T*S EENTRO = -0.07297985
eigenvalues EBANDS = -2161.02073057
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.94470526 eV
energy without entropy = -658.87172541 energy(sigma->0) = -658.92037864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 1.1671: real time 1.1672
SETDIJ: cpu time 0.0779: real time 0.0781
EDDAV: cpu time 13.4141: real time 13.4449
DOS: cpu time 0.0017: real time 0.0017
CHARGE: cpu time 0.1997: real time 0.2166
MIXING: cpu time 0.0513: real time 0.0513
--------------------------------------------
LOOP: cpu time 14.9131: real time 14.9610
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.3400565E-01 (-0.3227816E-01)
number of electron 519.9999984 magnetization
augmentation part -30.0317697 magnetization
Broyden mixing:
rms(total) = 0.98685E-01 rms(broyden)= 0.98665E-01
rms(prec ) = 0.13306E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1052
2.2765 1.4348 1.4348 0.7259 0.4494 0.3097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25918.72855755
-Hartree energ DENC = -38967.73441462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.91102155
PAW double counting = 58192.80841136 -55936.06739430
entropy T*S EENTRO = -0.07862007
eigenvalues EBANDS = -2151.93832010
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.91069961 eV
energy without entropy = -658.83207954 energy(sigma->0) = -658.88449292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 1.1396: real time 1.1387
SETDIJ: cpu time 0.0587: real time 0.0586
EDDAV: cpu time 12.7310: real time 12.8903
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 0.2163: real time 0.3934
MIXING: cpu time 0.0415: real time 0.0415
--------------------------------------------
LOOP: cpu time 14.1918: real time 14.5276
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.4746322E-02 (-0.1175528E-01)
number of electron 519.9999984 magnetization
augmentation part -30.0406336 magnetization
Broyden mixing:
rms(total) = 0.66482E-01 rms(broyden)= 0.66469E-01
rms(prec ) = 0.88468E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0978
2.0163 2.0163 1.5124 0.9560 0.4502 0.4502 0.2830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25918.72855755
-Hartree energ DENC = -38973.10169605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.89934732
PAW double counting = 57949.60073762 -55692.67988804
entropy T*S EENTRO = -0.08561177
eigenvalues EBANDS = -2146.75080738
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.90595328 eV
energy without entropy = -658.82034151 energy(sigma->0) = -658.87741603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.8247: real time 0.8265
SETDIJ: cpu time 0.0448: real time 0.0450
EDDAV: cpu time 12.2883: real time 12.6869
DOS: cpu time 0.0127: real time 0.0127
CHARGE: cpu time 0.2492: real time 0.3388
MIXING: cpu time 0.0805: real time 0.0808
--------------------------------------------
LOOP: cpu time 13.5021: real time 13.9925
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.2679939E-02 (-0.4494447E-02)
number of electron 519.9999984 magnetization
augmentation part -30.0451510 magnetization
Broyden mixing:
rms(total) = 0.41004E-01 rms(broyden)= 0.40999E-01
rms(prec ) = 0.53566E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1002
2.2737 2.2737 1.3657 0.8729 0.8729 0.4898 0.3660 0.2871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25918.72855755
-Hartree energ DENC = -38978.33547450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.79539030
PAW double counting = 57743.38324606 -55486.33549819
entropy T*S EENTRO = -0.08701744
eigenvalues EBANDS = -2141.74379864
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.90327334 eV
energy without entropy = -658.81625590 energy(sigma->0) = -658.87426753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.7875: real time 0.7900
SETDIJ: cpu time 0.0722: real time 0.0724
EDDAV: cpu time 11.9218: real time 12.1685
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1564: real time 0.1671
MIXING: cpu time 0.0283: real time 0.0285
--------------------------------------------
LOOP: cpu time 12.9816: real time 13.2422
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.1102064E-02 (-0.1747000E-02)
number of electron 519.9999984 magnetization
augmentation part -30.0463357 magnetization
Broyden mixing:
rms(total) = 0.28060E-01 rms(broyden)= 0.28056E-01
rms(prec ) = 0.38344E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1232
2.3721 2.3721 1.5393 1.0910 1.0910 0.4970 0.4970 0.3637 0.2855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25918.72855755
-Hartree energ DENC = -38983.95066487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.62691098
PAW double counting = 57674.68081715 -55417.59502877
entropy T*S EENTRO = -0.08229006
eigenvalues EBANDS = -2136.33875341
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.90217128 eV
energy without entropy = -658.81988122 energy(sigma->0) = -658.87474126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.6168: real time 0.6186
SETDIJ: cpu time 0.0432: real time 0.0437
EDDAV: cpu time 12.1779: real time 12.6836
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1546: real time 0.1680
MIXING: cpu time 0.0295: real time 0.0299
--------------------------------------------
LOOP: cpu time 13.0236: real time 13.5453
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.8265241E-03 (-0.7829507E-03)
number of electron 519.9999984 magnetization
augmentation part -30.0451768 magnetization
Broyden mixing:
rms(total) = 0.17904E-01 rms(broyden)= 0.17902E-01
rms(prec ) = 0.27216E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1319
2.4812 2.4812 1.7589 1.1516 1.1516 0.7050 0.5146 0.4278 0.3616 0.2851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25918.72855755
-Hartree energ DENC = -38989.24151713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.46191024
PAW double counting = 57608.24064206 -55351.15280033
entropy T*S EENTRO = -0.08654326
eigenvalues EBANDS = -2131.20987551
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.90134476 eV
energy without entropy = -658.81480150 energy(sigma->0) = -658.87249700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.6123: real time 0.6150
SETDIJ: cpu time 0.0456: real time 0.0456
EDDAV: cpu time 12.8543: real time 13.1299
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1551: real time 0.1640
MIXING: cpu time 0.0328: real time 0.0335
--------------------------------------------
LOOP: cpu time 13.7020: real time 13.9898
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.5963420E-03 (-0.6475886E-03)
number of electron 519.9999984 magnetization
augmentation part -30.0441531 magnetization
Broyden mixing:
rms(total) = 0.16080E-01 rms(broyden)= 0.16077E-01
rms(prec ) = 0.27339E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1206
2.6386 2.6386 1.9100 1.3619 0.9232 0.9232 0.5086 0.4532 0.3714 0.2849
0.3130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25918.72855755
-Hartree energ DENC = -38992.70467096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.37897152
PAW double counting = 57554.92105502 -55297.83543902
entropy T*S EENTRO = -0.08667463
eigenvalues EBANDS = -2127.82789966
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.90194110 eV
energy without entropy = -658.81526647 energy(sigma->0) = -658.87304955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.6637: real time 0.6773
SETDIJ: cpu time 0.0444: real time 0.0444
EDDAV: cpu time 12.3255: real time 12.5309
DOS: cpu time 0.0086: real time 0.0086
CHARGE: cpu time 0.1601: real time 0.2471
MIXING: cpu time 0.0414: real time 0.0414
--------------------------------------------
LOOP: cpu time 13.2447: real time 13.5506
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1635246E-03 (-0.3895449E-03)
number of electron 519.9999984 magnetization
augmentation part -30.0432214 magnetization
Broyden mixing:
rms(total) = 0.85411E-02 rms(broyden)= 0.85384E-02
rms(prec ) = 0.14587E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1186
2.7774 2.7774 1.8644 1.4978 0.9799 0.9799 0.6508 0.4882 0.4882 0.3618
0.2848 0.2728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25918.72855755
-Hartree energ DENC = -38996.64360755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.29802489
PAW double counting = 57488.89172502 -55231.80425419
entropy T*S EENTRO = -0.08613563
eigenvalues EBANDS = -2123.97246704
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.90210462 eV
energy without entropy = -658.81596899 energy(sigma->0) = -658.87339274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.7448: real time 0.7449
SETDIJ: cpu time 0.0680: real time 0.0679
EDDAV: cpu time 11.9890: real time 12.0162
DOS: cpu time 0.0007: real time 0.0008
CHARGE: cpu time 0.1594: real time 0.1714
MIXING: cpu time 0.0369: real time 0.0368
--------------------------------------------
LOOP: cpu time 12.9996: real time 13.0397
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.6908354E-03 (-0.1237744E-03)
number of electron 519.9999984 magnetization
augmentation part -30.0426137 magnetization
Broyden mixing:
rms(total) = 0.59441E-02 rms(broyden)= 0.59433E-02
rms(prec ) = 0.99972E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1495
3.3477 2.5193 1.7876 1.7876 1.1312 1.1312 0.8624 0.5220 0.4688 0.4688
0.3607 0.2852 0.2707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25918.72855755
-Hartree energ DENC = -38999.94233998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.23815012
PAW double counting = 57445.80671617 -55188.71083744
entropy T*S EENTRO = -0.08688626
eigenvalues EBANDS = -2120.74195750
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.90279546 eV
energy without entropy = -658.81590920 energy(sigma->0) = -658.87383337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.6458: real time 0.6458
SETDIJ: cpu time 0.0469: real time 0.0469
EDDAV: cpu time 12.2690: real time 12.4056
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.2142: real time 0.2201
MIXING: cpu time 0.0459: real time 0.0459
--------------------------------------------
LOOP: cpu time 13.2232: real time 13.3658
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1326041E-02 (-0.4913804E-04)
number of electron 519.9999984 magnetization
augmentation part -30.0423302 magnetization
Broyden mixing:
rms(total) = 0.40855E-02 rms(broyden)= 0.40852E-02
rms(prec ) = 0.68807E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1624
3.4642 2.4486 1.9983 1.9983 1.1472 1.1472 0.8373 0.8373 0.5576 0.4595
0.4595 0.3611 0.2853 0.2721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25918.72855755
-Hartree energ DENC = -39002.73282823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.20523099
PAW double counting = 57431.26427121 -55174.15895568
entropy T*S EENTRO = -0.08640089
eigenvalues EBANDS = -2117.99563658
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.90412150 eV
energy without entropy = -658.81772061 energy(sigma->0) = -658.87532120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.7266: real time 0.7271
SETDIJ: cpu time 0.0449: real time 0.0449
EDDAV: cpu time 12.0931: real time 12.4383
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1876: real time 0.2571
MIXING: cpu time 0.0391: real time 0.0390
--------------------------------------------
LOOP: cpu time 13.0928: real time 13.5079
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1375243E-02 (-0.2845641E-04)
number of electron 519.9999984 magnetization
augmentation part -30.0420051 magnetization
Broyden mixing:
rms(total) = 0.31643E-02 rms(broyden)= 0.31638E-02
rms(prec ) = 0.54655E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1746
3.7141 2.4505 2.4505 1.7607 1.3956 1.0178 1.0178 0.9441 0.5411 0.4902
0.4902 0.4282 0.3609 0.2853 0.2719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25918.72855755
-Hartree energ DENC = -39004.41951218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.19434412
PAW double counting = 57435.52442811 -55178.41850376
entropy T*S EENTRO = -0.08661495
eigenvalues EBANDS = -2116.32160952
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.90549674 eV
energy without entropy = -658.81888179 energy(sigma->0) = -658.87662509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.7369: real time 0.7374
SETDIJ: cpu time 0.0432: real time 0.0432
EDDAV: cpu time 11.4693: real time 11.6402
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1487: real time 0.1864
MIXING: cpu time 0.0458: real time 0.0458
--------------------------------------------
LOOP: cpu time 12.4456: real time 12.6548
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1437377E-02 (-0.1767530E-04)
number of electron 519.9999984 magnetization
augmentation part -30.0417332 magnetization
Broyden mixing:
rms(total) = 0.23035E-02 rms(broyden)= 0.23032E-02
rms(prec ) = 0.37176E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2041
4.1993 2.4957 2.4957 1.6318 1.6318 1.1323 1.1323 0.8638 0.8638 0.5586
0.4611 0.4611 0.4210 0.3608 0.2853 0.2719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25918.72855755
-Hartree energ DENC = -39006.10392356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.18560339
PAW double counting = 57435.61314477 -55178.50853678
entropy T*S EENTRO = -0.08681617
eigenvalues EBANDS = -2114.64585865
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.90693412 eV
energy without entropy = -658.82011795 energy(sigma->0) = -658.87799539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.6406: real time 0.6415
SETDIJ: cpu time 0.0430: real time 0.0431
EDDAV: cpu time 10.2119: real time 10.6510
DOS: cpu time 0.0015: real time 0.0103
CHARGE: cpu time 0.1557: real time 0.2080
MIXING: cpu time 0.0483: real time 0.0483
--------------------------------------------
LOOP: cpu time 11.1022: real time 11.6035
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.1010921E-02 (-0.1161121E-04)
number of electron 519.9999984 magnetization
augmentation part -30.0415751 magnetization
Broyden mixing:
rms(total) = 0.20671E-02 rms(broyden)= 0.20669E-02
rms(prec ) = 0.29549E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2194
4.6145 2.4935 2.3327 1.8505 1.8505 1.2275 1.2275 0.9038 0.9038 0.5450
0.5450 0.4648 0.4648 0.2853 0.2719 0.3612 0.3883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25918.72855755
-Hartree energ DENC = -39007.31597262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.18212244
PAW double counting = 57430.65303653 -55173.54722963
entropy T*S EENTRO = -0.08674522
eigenvalues EBANDS = -2113.43957133
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.90794504 eV
energy without entropy = -658.82119982 energy(sigma->0) = -658.87902997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.7088: real time 0.7097
SETDIJ: cpu time 0.0445: real time 0.0445
EDDAV: cpu time 10.1593: real time 10.1996
DOS: cpu time 0.0011: real time 0.0011
CHARGE: cpu time 0.1746: real time 0.1873
MIXING: cpu time 0.0477: real time 0.0477
--------------------------------------------
LOOP: cpu time 11.1371: real time 11.1911
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.6368550E-03 (-0.5456489E-05)
number of electron 519.9999984 magnetization
augmentation part -30.0415718 magnetization
Broyden mixing:
rms(total) = 0.12435E-02 rms(broyden)= 0.12434E-02
rms(prec ) = 0.17104E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3173
5.5741 2.6824 2.6824 2.5675 1.5144 1.5144 0.9973 0.9973 1.0505 0.8770
0.5611 0.4834 0.4561 0.4561 0.2853 0.2719 0.3611 0.3793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25918.72855755
-Hartree energ DENC = -39008.00499610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.18168470
PAW double counting = 57429.82830400 -55172.72099213
entropy T*S EENTRO = -0.08672835
eigenvalues EBANDS = -2112.75314428
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.90858189 eV
energy without entropy = -658.82185354 energy(sigma->0) = -658.87967244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 1.0287: real time 1.0316
SETDIJ: cpu time 0.0460: real time 0.0459
EDDAV: cpu time 9.6072: real time 10.2607
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.2781: real time 0.2826
MIXING: cpu time 0.0469: real time 0.0469
--------------------------------------------
LOOP: cpu time 11.0088: real time 11.6696
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.5943208E-03 (-0.3444013E-05)
number of electron 519.9999984 magnetization
augmentation part -30.0416872 magnetization
Broyden mixing:
rms(total) = 0.68215E-03 rms(broyden)= 0.68209E-03
rms(prec ) = 0.92591E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3524
6.4986 2.9465 2.4256 2.4256 1.6963 1.3488 1.3488 1.0512 1.0512 0.8220
0.8220 0.5681 0.4681 0.4681 0.4569 0.2853 0.2719 0.3610 0.3796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25918.72855755
-Hartree energ DENC = -39008.44788346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.18365526
PAW double counting = 57437.60428239 -55180.49597043
entropy T*S EENTRO = -0.08668612
eigenvalues EBANDS = -2112.30992300
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.90917622 eV
energy without entropy = -658.82249010 energy(sigma->0) = -658.88028084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 1.1480: real time 1.1510
SETDIJ: cpu time 0.0612: real time 0.0611
EDDAV: cpu time 8.8063: real time 9.2163
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.2214: real time 0.3597
MIXING: cpu time 0.0519: real time 0.0520
--------------------------------------------
LOOP: cpu time 10.2905: real time 10.8417
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1747236E-03 (-0.1104576E-05)
number of electron 519.9999984 magnetization
augmentation part -30.0416843 magnetization
Broyden mixing:
rms(total) = 0.54329E-03 rms(broyden)= 0.54325E-03
rms(prec ) = 0.70625E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3680
6.9470 3.1149 2.4847 2.1535 2.1535 1.4544 1.4544 1.0215 1.0215 0.8674
0.8674 0.2853 0.2719 0.5548 0.5548 0.4958 0.4577 0.4577 0.3610 0.3817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25918.72855755
-Hartree energ DENC = -39008.61104966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.18314148
PAW double counting = 57437.60704266 -55180.49962613
entropy T*S EENTRO = -0.08671270
eigenvalues EBANDS = -2112.14652330
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.90935094 eV
energy without entropy = -658.82263824 energy(sigma->0) = -658.88044671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 1.1184: real time 1.1200
SETDIJ: cpu time 0.0748: real time 0.0748
EDDAV: cpu time 7.9221: real time 8.3347
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.2234: real time 0.2993
MIXING: cpu time 0.0957: real time 0.1616
--------------------------------------------
LOOP: cpu time 9.4361: real time 9.9922
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.9682396E-04 (-0.4541821E-06)
number of electron 519.9999984 magnetization
augmentation part -30.0416700 magnetization
Broyden mixing:
rms(total) = 0.33632E-03 rms(broyden)= 0.33629E-03
rms(prec ) = 0.47264E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4173
7.5084 3.3232 2.4398 2.4398 2.4741 1.5201 1.5201 1.0099 1.0099 0.9631
0.9084 0.9084 0.5676 0.2853 0.2719 0.4885 0.4634 0.4634 0.4558 0.3610
0.3805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25918.72855755
-Hartree energ DENC = -39008.68601128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.18266162
PAW double counting = 57436.17374845 -55179.06715254
entropy T*S EENTRO = -0.08672334
eigenvalues EBANDS = -2112.07130709
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.90944776 eV
energy without entropy = -658.82272442 energy(sigma->0) = -658.88053998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.8946: real time 0.9560
SETDIJ: cpu time 0.0448: real time 0.0448
EDDAV: cpu time 7.9379: real time 8.6247
DOS: cpu time 0.0588: real time 0.0592
CHARGE: cpu time 0.2380: real time 0.4290
MIXING: cpu time 0.0904: real time 0.0905
--------------------------------------------
LOOP: cpu time 9.2659: real time 10.2056
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1053755E-03 (-0.5119972E-06)
number of electron 519.9999984 magnetization
augmentation part -30.0416678 magnetization
Broyden mixing:
rms(total) = 0.20287E-03 rms(broyden)= 0.20285E-03
rms(prec ) = 0.30717E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4123
7.7656 3.4368 2.4480 2.4480 2.4310 1.5333 1.5333 1.1862 1.0672 1.0672
0.8725 0.8725 0.6797 0.5664 0.2853 0.2719 0.4950 0.4593 0.4593 0.4510
0.3610 0.3801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25918.72855755
-Hartree energ DENC = -39008.74547572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.18279898
PAW double counting = 57434.68494510 -55177.57872050
entropy T*S EENTRO = -0.08671822
eigenvalues EBANDS = -2112.01144448
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.90955314 eV
energy without entropy = -658.82283492 energy(sigma->0) = -658.88064707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 1.3849: real time 1.3862
SETDIJ: cpu time 0.0794: real time 0.0794
EDDAV: cpu time 7.4375: real time 8.2093
DOS: cpu time 0.0075: real time 0.0075
CHARGE: cpu time 0.1999: real time 0.3122
MIXING: cpu time 0.1081: real time 0.1088
--------------------------------------------
LOOP: cpu time 9.2192: real time 10.1061
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.3445154E-04 (-0.1645711E-06)
number of electron 519.9999984 magnetization
augmentation part -30.0416751 magnetization
Broyden mixing:
rms(total) = 0.16407E-03 rms(broyden)= 0.16406E-03
rms(prec ) = 0.22416E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4063
7.9032 3.4726 2.4337 2.4337 1.9712 1.9712 1.5818 1.5818 1.0696 1.0696
0.8919 0.8919 0.8429 0.2853 0.2719 0.5642 0.5363 0.3610 0.3803 0.4659
0.4659 0.4640 0.4343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25918.72855755
-Hartree energ DENC = -39008.76266699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.18303238
PAW double counting = 57434.40126710 -55177.29488923
entropy T*S EENTRO = -0.08673639
eigenvalues EBANDS = -2111.99418936
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.90958759 eV
energy without entropy = -658.82285120 energy(sigma->0) = -658.88067546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 1.6483: real time 1.6828
SETDIJ: cpu time 0.0544: real time 0.0545
EDDAV: cpu time 6.7388: real time 7.2737
DOS: cpu time 0.0141: real time 0.0141
CHARGE: cpu time 0.2851: real time 0.4044
MIXING: cpu time 0.2327: real time 0.2339
--------------------------------------------
LOOP: cpu time 8.9769: real time 9.6668
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1931723E-04 (-0.1058058E-06)
number of electron 519.9999984 magnetization
augmentation part -30.0416844 magnetization
Broyden mixing:
rms(total) = 0.11040E-03 rms(broyden)= 0.11040E-03
rms(prec ) = 0.15447E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4488
8.0343 3.6417 2.5105 2.5105 2.4065 2.4065 1.5810 1.5810 1.0655 1.0655
1.0187 1.0187 0.8601 0.8601 0.2853 0.2719 0.5680 0.3610 0.3803 0.5140
0.4591 0.4591 0.4779 0.4351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25918.72855755
-Hartree energ DENC = -39008.77053469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.18313207
PAW double counting = 57434.49378681 -55177.38717712
entropy T*S EENTRO = -0.08674058
eigenvalues EBANDS = -2111.98646893
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.90960691 eV
energy without entropy = -658.82286632 energy(sigma->0) = -658.88069338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 1.5888: real time 1.5926
SETDIJ: cpu time 0.0588: real time 0.0588
EDDAV: cpu time 7.3054: real time 7.7559
DOS: cpu time 0.0137: real time 0.0169
CHARGE: cpu time 0.2644: real time 0.3547
MIXING: cpu time 0.1855: real time 0.1860
--------------------------------------------
LOOP: cpu time 9.4194: real time 9.9676
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.1608944E-04 (-0.1328003E-06)
number of electron 519.9999984 magnetization
augmentation part -30.0416828 magnetization
Broyden mixing:
rms(total) = 0.66848E-04 rms(broyden)= 0.66842E-04
rms(prec ) = 0.10538E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4714
8.2052 4.4422 3.0694 2.3928 2.2662 2.2662 1.6255 1.6255 1.2822 1.0501
1.0501 0.9955 0.8858 0.8858 0.2853 0.2719 0.3610 0.5667 0.3804 0.5248
0.5248 0.4610 0.4610 0.4745 0.4310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25918.72855755
-Hartree energ DENC = -39008.78133510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.18296094
PAW double counting = 57434.33367078 -55177.22705074
entropy T*S EENTRO = -0.08674313
eigenvalues EBANDS = -2111.97586353
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.90962300 eV
energy without entropy = -658.82287987 energy(sigma->0) = -658.88070862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 1.5898: real time 1.6641
SETDIJ: cpu time 0.0647: real time 0.0646
EDDAV: cpu time 6.2370: real time 6.7109
DOS: cpu time 0.0011: real time 0.0012
--------------------------------------------
LOOP: cpu time 7.8942: real time 8.4428
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.4699614E-05 (-0.8178067E-07)
number of electron 519.9999984 magnetization
augmentation part -30.0416828 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25918.72855755
-Hartree energ DENC = -39008.78951383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.18280291
PAW double counting = 57434.10971471 -55177.00315609
entropy T*S EENTRO = -0.08674177
eigenvalues EBANDS = -2111.96778748
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.90962770 eV
energy without entropy = -658.82288593 energy(sigma->0) = -658.88071377
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -88.5578 2 -88.3473 3 -88.0910 4 -88.6015 5 -88.5479
6 -88.3107 7 -88.4698 8 -88.5099 9 -88.7086 10 -88.3394
11 -88.0783 12 -88.6416 13 -88.3240 14 -88.3128 15 -88.4431
16 -88.2931 17 -88.7804 18 -88.3337 19 -88.0551 20 -88.6926
21 -88.5718 22 -88.3500 23 -88.4039 24 -89.0816 25 -88.5384
26 -88.3391 27 -88.0650 28 -88.6547 29 -88.3503 30 -88.3318
31 -88.4076 32 -89.1433 33 -88.5428 34 -88.3349 35 -88.0935
36 -88.6150 37 -88.2336 38 -88.3344 39 -88.4227 40 -89.0333
41 -88.5322 42 -88.3372 43 -88.0912 44 -88.5934 45 -88.4203
46 -88.3452 47 -88.4170 48 -89.1159 49 -88.5181 50 -88.3523
51 -88.0930 52 -88.4996 53 -88.2656 54 -88.2966 55 -88.5001
56 -88.1769 57 -88.5719 58 -88.3396 59 -88.0914 60 -88.6091
61 -88.4107 62 -88.3241 63 -88.4144 64 -88.2643 65 -88.5082
66 -88.3400 67 -88.0497 68 -88.5869 69 -88.5638 70 -88.3112
71 -88.4202 72 -88.3466 73 -88.6463 74 -88.3303 75 -88.0655
76 -88.5356 77 -88.3770 78 -88.3146 79 -88.4132 80 -89.0256
81 -88.5815 82 -88.3334 83 -88.0984 84 -88.5019 85 -88.4767
86 -88.2999 87 -88.4218 88 -88.1703 89 -88.5537 90 -88.3357
91 -88.0827 92 -88.5629 93 -88.3737 94 -88.3207 95 -88.4790
96 -88.4785 97 -88.5317 98 -88.3337 99 -88.0917 100 -88.5788
101 -88.2409 102 -88.3121 103 -88.4291 104 -88.7710 105 -88.4393
106 -88.3463 107 -88.0872 108 -88.5754 109 -88.4011 110 -88.3140
111 -88.4166 112 -88.2291 113 -88.3900 114 -88.3373 115 -88.0894
116 -88.6108 117 -88.2980 118 -88.3302 119 -88.4860 120 -88.9689
121 -88.4508 122 -88.3295 123 -88.0944 124 -88.5572 125 -88.3668
126 -88.3211 127 -88.4195 128 -88.6557 129 -88.2862 130 -35.5755
131 -35.5934 132 -35.9892 133 -35.5977
E-fermi : 0.5661 XC(G=0): -5.8087 alpha+bet : -6.3077
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -11.1266 2.00000
2 -10.7703 2.00000
3 -10.5995 2.00000
4 -10.5925 2.00000
5 -10.4563 2.00000
6 -10.4251 2.00000
7 -10.2430 2.00000
8 -10.1440 2.00000
9 -10.0218 2.00000
10 -9.9373 2.00000
11 -9.9301 2.00000
12 -9.9134 2.00000
13 -9.8536 2.00000
14 -9.7061 2.00000
15 -9.5074 2.00000
16 -9.4060 2.00000
17 -9.3375 2.00000
18 -9.3094 2.00000
19 -9.2457 2.00000
20 -9.2088 2.00000
21 -9.1676 2.00000
22 -9.0622 2.00000
23 -8.9873 2.00000
24 -8.9713 2.00000
25 -8.9250 2.00000
26 -8.8121 2.00000
27 -8.8025 2.00000
28 -8.7771 2.00000
29 -8.7451 2.00000
30 -8.6952 2.00000
31 -8.6488 2.00000
32 -8.5903 2.00000
33 -8.5576 2.00000
34 -8.5313 2.00000
35 -8.5116 2.00000
36 -8.4358 2.00000
37 -8.4251 2.00000
38 -8.4202 2.00000
39 -8.4199 2.00000
40 -8.4129 2.00000
41 -8.3256 2.00000
42 -8.2663 2.00000
43 -8.2520 2.00000
44 -8.2477 2.00000
45 -8.1799 2.00000
46 -8.1437 2.00000
47 -8.0737 2.00000
48 -7.9773 2.00000
49 -7.8733 2.00000
50 -7.8718 2.00000
51 -7.7912 2.00000
52 -7.7461 2.00000
53 -7.6756 2.00000
54 -7.6069 2.00000
55 -7.5123 2.00000
56 -7.4720 2.00000
57 -7.3243 2.00000
58 -7.2430 2.00000
59 -7.1748 2.00000
60 -7.1010 2.00000
61 -7.0579 2.00000
62 -7.0122 2.00000
63 -6.9750 2.00000
64 -6.9384 2.00000
65 -6.8596 2.00000
66 -6.7158 2.00000
67 -6.6653 2.00000
68 -6.5597 2.00000
69 -6.5513 2.00000
70 -6.5277 2.00000
71 -6.3670 2.00000
72 -6.2305 2.00000
73 -6.2266 2.00000
74 -6.2133 2.00000
75 -6.1755 2.00000
76 -6.0344 2.00000
77 -5.9644 2.00000
78 -5.9448 2.00000
79 -5.8914 2.00000
80 -5.7903 2.00000
81 -5.7895 2.00000
82 -5.7436 2.00000
83 -5.7375 2.00000
84 -5.6847 2.00000
85 -5.6668 2.00000
86 -5.6358 2.00000
87 -5.6065 2.00000
88 -5.5802 2.00000
89 -5.5659 2.00000
90 -5.5554 2.00000
91 -5.4922 2.00000
92 -5.4697 2.00000
93 -5.4066 2.00000
94 -5.3665 2.00000
95 -5.2792 2.00000
96 -5.2704 2.00000
97 -5.2455 2.00000
98 -5.2377 2.00000
99 -5.2024 2.00000
100 -5.0406 2.00000
101 -4.9952 2.00000
102 -4.9145 2.00000
103 -4.7528 2.00000
104 -4.6827 2.00000
105 -4.5221 2.00000
106 -4.4434 2.00000
107 -4.4190 2.00000
108 -4.3619 2.00000
109 -4.3312 2.00000
110 -4.3218 2.00000
111 -4.2090 2.00000
112 -4.1616 2.00000
113 -4.1362 2.00000
114 -4.0607 2.00000
115 -4.0006 2.00000
116 -3.9499 2.00000
117 -3.8318 2.00000
118 -3.8028 2.00000
119 -3.6256 2.00000
120 -3.5292 2.00000
121 -3.4515 2.00000
122 -3.4064 2.00000
123 -3.3532 2.00000
124 -3.3106 2.00000
125 -3.2779 2.00000
126 -3.2487 2.00000
127 -3.2039 2.00000
128 -3.1863 2.00000
129 -3.1717 2.00000
130 -3.1115 2.00000
131 -3.0966 2.00000
132 -3.0626 2.00000
133 -3.0540 2.00000
134 -3.0386 2.00000
135 -3.0088 2.00000
136 -2.9837 2.00000
137 -2.9609 2.00000
138 -2.9488 2.00000
139 -2.9384 2.00000
140 -2.9060 2.00000
141 -2.8588 2.00000
142 -2.8464 2.00000
143 -2.8153 2.00000
144 -2.7746 2.00000
145 -2.7372 2.00000
146 -2.6756 2.00000
147 -2.6390 2.00000
148 -2.6353 2.00000
149 -2.6280 2.00000
150 -2.6188 2.00000
151 -2.5860 2.00000
152 -2.5767 2.00000
153 -2.5537 2.00000
154 -2.5419 2.00000
155 -2.4769 2.00000
156 -2.4605 2.00000
157 -2.4185 2.00000
158 -2.3960 2.00000
159 -2.3841 2.00000
160 -2.3676 2.00000
161 -2.3448 2.00000
162 -2.3024 2.00000
163 -2.2878 2.00000
164 -2.2794 2.00000
165 -2.2505 2.00000
166 -2.2003 2.00000
167 -2.1838 2.00000
168 -2.1635 2.00000
169 -2.1225 2.00000
170 -2.0885 2.00000
171 -2.0623 2.00000
172 -2.0146 2.00000
173 -2.0132 2.00000
174 -1.9962 2.00000
175 -1.9827 2.00000
176 -1.9553 2.00000
177 -1.9179 2.00000
178 -1.8948 2.00000
179 -1.8654 2.00000
180 -1.8379 2.00000
181 -1.8266 2.00000
182 -1.7860 2.00000
183 -1.6788 2.00000
184 -1.6666 2.00000
185 -1.6187 2.00000
186 -1.5808 2.00000
187 -1.5657 2.00000
188 -1.5540 2.00000
189 -1.5327 2.00000
190 -1.5281 2.00000
191 -1.4759 2.00000
192 -1.4371 2.00000
193 -1.3966 2.00000
194 -1.3938 2.00000
195 -1.3645 2.00000
196 -1.3586 2.00000
197 -1.3342 2.00000
198 -1.3182 2.00000
199 -1.3022 2.00000
200 -1.2803 2.00000
201 -1.2445 2.00000
202 -1.2224 2.00000
203 -1.2071 2.00000
204 -1.1825 2.00000
205 -1.1426 2.00000
206 -1.0982 2.00000
207 -1.0641 2.00000
208 -1.0543 2.00000
209 -0.9834 2.00000
210 -0.9753 2.00000
211 -0.9481 2.00000
212 -0.9338 2.00000
213 -0.8670 2.00000
214 -0.8377 2.00000
215 -0.8011 2.00000
216 -0.7886 2.00000
217 -0.7479 2.00000
218 -0.7111 2.00000
219 -0.6573 2.00000
220 -0.6351 2.00000
221 -0.5584 2.00000
222 -0.5375 2.00000
223 -0.5093 2.00000
224 -0.4753 2.00000
225 -0.4472 2.00000
226 -0.4417 2.00000
227 -0.3054 2.00000
228 -0.2957 2.00000
229 -0.2785 2.00000
230 -0.1653 2.00000
231 -0.1559 2.00000
232 -0.1251 2.00001
233 -0.0856 2.00004
234 -0.0679 2.00007
235 -0.0345 2.00018
236 -0.0264 2.00023
237 -0.0067 2.00039
238 -0.0021 2.00044
239 0.0224 2.00083
240 0.0378 2.00120
241 0.0746 2.00279
242 0.1196 2.00703
243 0.1339 2.00918
244 0.1732 2.01789
245 0.1906 2.02326
246 0.2503 2.04805
247 0.3084 2.06976
248 0.3177 2.07083
249 0.3451 2.06575
250 0.3614 2.05483
251 0.4076 1.97633
252 0.4161 1.95243
253 0.4335 1.89252
254 0.4379 1.87524
255 0.4423 1.85675
256 0.4550 1.79842
257 0.4724 1.70453
258 0.4860 1.62136
259 0.5037 1.50065
260 0.5224 1.36052
261 0.5380 1.23522
262 0.5737 0.93618
263 0.7209 0.03376
264 0.7813 -0.06265
265 0.8784 -0.04969
266 1.0446 -0.00369
267 1.1222 -0.00060
268 1.2216 -0.00004
269 1.2720 -0.00001
270 1.3139 -0.00000
271 1.3216 -0.00000
272 1.3654 -0.00000
273 1.3835 -0.00000
274 1.4173 -0.00000
275 1.4447 -0.00000
276 1.4943 -0.00000
277 1.5193 -0.00000
278 1.5385 -0.00000
279 1.5738 -0.00000
280 1.6982 -0.00000
281 1.8681 -0.00000
282 1.8765 -0.00000
283 2.1949 -0.00000
284 2.2304 -0.00000
285 2.2476 -0.00000
286 2.2507 -0.00000
287 2.2843 -0.00000
288 2.3092 -0.00000
289 2.3374 -0.00000
290 2.3716 -0.00000
291 2.4004 -0.00000
292 2.4258 -0.00000
293 2.4571 -0.00000
294 2.4932 -0.00000
295 2.5805 -0.00000
296 2.6382 -0.00000
297 2.6649 -0.00000
298 2.7108 -0.00000
299 2.7257 -0.00000
300 2.7643 -0.00000
301 2.8158 -0.00000
302 2.8583 -0.00000
303 2.8767 -0.00000
304 2.9090 -0.00000
305 2.9442 -0.00000
306 2.9588 -0.00000
307 2.9660 -0.00000
308 2.9945 -0.00000
309 3.0109 -0.00000
310 3.0219 -0.00000
311 3.0282 -0.00000
312 3.0426 -0.00000
313 3.0847 -0.00000
314 3.0951 -0.00000
315 3.1297 -0.00000
316 3.1307 -0.00000
317 3.1485 -0.00000
318 3.1710 -0.00000
319 3.1866 -0.00000
320 3.2055 -0.00000
321 3.2146 -0.00000
322 3.2384 -0.00000
323 3.2602 -0.00000
324 3.2921 -0.00000
325 3.3217 -0.00000
326 3.3552 -0.00000
327 3.3980 -0.00000
328 3.4397 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.032 26.557 -0.002 0.001 -0.000 -0.005 0.001 -0.001
26.557 37.061 -0.003 0.001 -0.001 -0.006 0.002 -0.001
-0.002 -0.003 4.268 -0.000 0.000 7.958 -0.001 0.000
0.001 0.001 -0.000 4.269 -0.000 -0.001 7.959 -0.000
-0.000 -0.001 0.000 -0.000 4.269 0.000 -0.000 7.959
-0.005 -0.006 7.958 -0.001 0.000 14.848 -0.001 0.000
0.001 0.002 -0.001 7.959 -0.000 -0.001 14.850 -0.000
-0.001 -0.001 0.000 -0.000 7.959 0.000 -0.000 14.850
total augmentation occupancy for first ion, spin component: 1
5.661 -2.153 0.072 -0.005 0.005 -0.021 -0.006 -0.001
-2.153 0.963 -0.016 -0.013 0.003 0.001 0.011 -0.001
0.072 -0.016 3.166 -0.063 -0.011 -0.755 0.019 0.002
-0.005 -0.013 -0.063 3.044 -0.002 0.019 -0.736 0.000
0.005 0.003 -0.011 -0.002 3.052 0.002 0.000 -0.728
-0.021 0.001 -0.755 0.019 0.002 0.189 -0.007 -0.000
-0.006 0.011 0.019 -0.736 0.000 -0.007 0.186 -0.000
-0.001 -0.001 0.002 0.000 -0.728 -0.000 -0.000 0.182
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1867: real time 0.3399
FORLOC: cpu time 1.1824: real time 1.1883
FORNL : cpu time 1.5533: real time 1.7823
STRESS: cpu time 3.8877: real time 4.4486
FORCOR: cpu time 3.4648: real time 3.4633
FORHAR: cpu time 2.1017: real time 2.0981
MIXING: cpu time 0.2736: real time 0.4147
OFIELD: cpu time 0.0004: real time 0.0004
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 115.70993 115.70993 115.70993
Ewald 34739.35761 35676.62347-44497.36866 12.67199 8.40331 15.04482
Hartree 37857.28435 38215.99015-37064.47481 9.72546 4.73852 -2.63805
E(xc) -1623.44892 -1625.14615 -1623.34564 -0.04472 0.01820 -0.21608
Local -78932.44347-80319.62555 75236.47454 -23.48619 -12.46812 -15.39169
n-local 5001.20740 5100.98035 4958.78605 1.02421 0.05424 6.55700
augment -759.59749 -776.32797 -758.63031 -0.15771 0.06057 -0.67281
Kinetic 3575.34870 3639.56503 3620.86519 0.89031 -1.28181 -2.50381
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.5818955 27.7692463 -11.9837175 0.6233384 -0.4750897 0.1793898
in kB -8.6516462 9.0380949 -3.9003571 0.2028788 -0.1546281 0.0583863
external PRESSURE = -1.1713028 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 250.00
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.181E+01 -.785E+01 -.134E+03 0.198E+01 0.880E+01 0.134E+03 -.170E+00 -.943E+00 0.265E+00 0.215E-04 0.309E-04 -.659E-04
0.110E+01 -.372E+00 0.144E+03 -.121E+01 0.388E+00 -.143E+03 0.250E-01 -.272E-02 -.505E+00 0.180E-03 0.499E-04 0.401E-04
-.365E+00 -.329E+00 0.231E+03 0.375E+00 0.326E+00 -.231E+03 -.208E-01 -.938E-02 0.324E+00 0.799E-04 0.283E-03 0.132E-03
-.968E+00 -.137E+01 -.238E+03 0.823E+00 0.135E+01 0.237E+03 0.139E+00 0.134E-01 0.740E+00 -.984E-04 -.390E-04 -.897E-04
-.163E+01 -.168E+01 -.435E+02 0.154E+01 0.166E+01 0.430E+02 0.872E-01 0.354E-01 0.544E+00 0.405E-04 -.133E-04 0.139E-06
0.535E+01 -.670E+00 0.507E+02 -.465E+01 0.623E+00 -.510E+02 -.113E+01 0.415E-01 0.280E+00 0.999E-04 -.561E-04 -.148E-04
-.653E+00 -.662E+00 0.310E+03 0.604E+00 0.661E+00 -.311E+03 0.399E-01 -.377E-02 0.163E+01 0.166E-03 -.111E-03 -.575E-04
-.250E+02 0.172E+01 -.315E+03 0.238E+02 -.891E+00 0.313E+03 0.121E+01 -.834E+00 0.229E+01 -.127E-04 -.158E-04 -.427E-04
-.187E+01 -.466E+01 -.159E+03 0.166E+01 0.460E+01 0.158E+03 0.211E+00 0.529E-01 0.132E+01 -.516E-06 0.604E-04 -.910E-04
0.136E+01 0.131E+00 0.143E+03 -.132E+01 -.213E+00 -.143E+03 -.359E-01 0.859E-01 -.339E+00 -.192E-04 0.118E-03 -.646E-04
-.314E+00 0.252E+00 0.231E+03 0.364E+00 -.172E+00 -.231E+03 -.617E-01 -.100E+00 0.541E+00 -.571E-05 0.209E-03 -.342E-04
0.394E+02 -.115E+00 -.240E+03 -.378E+02 0.276E+00 0.240E+03 -.162E+01 -.159E+00 0.483E-01 -.141E-03 0.938E-04 -.103E-03
-.859E+00 -.439E+01 -.431E+02 0.861E+00 0.311E+01 0.436E+02 0.173E-02 0.128E+01 -.486E+00 0.856E-05 0.747E-04 -.204E-04
0.233E+01 -.167E+00 0.507E+02 -.227E+01 0.196E+00 -.510E+02 -.123E+00 -.287E-01 0.291E+00 0.231E-04 0.937E-04 -.617E-04
-.414E+00 -.183E-01 0.310E+03 0.451E+00 0.239E-01 -.312E+03 -.153E-02 0.945E-02 0.168E+01 0.300E-04 0.283E-03 -.135E-03
0.223E+02 0.360E+01 -.326E+03 -.226E+02 -.384E+01 0.328E+03 0.347E+00 0.236E+00 -.114E+01 -.157E-03 0.160E-04 0.750E-04
-.259E+01 0.386E+01 -.157E+03 0.243E+01 -.404E+01 0.156E+03 0.151E+00 0.182E+00 0.179E+01 0.120E-04 -.288E-04 -.874E-04
0.132E+01 0.670E+00 0.144E+03 -.133E+01 -.602E+00 -.143E+03 -.803E-03 -.464E-01 -.328E+00 -.246E-04 -.664E-05 -.125E-03
-.492E+00 0.563E+00 0.230E+03 0.484E+00 -.620E+00 -.231E+03 0.182E-01 0.752E-01 0.637E+00 0.508E-04 -.146E-04 -.103E-03
0.434E+02 0.251E+01 -.243E+03 -.417E+02 -.255E+01 0.243E+03 -.174E+01 0.496E-01 0.202E+00 -.230E-04 -.166E-04 -.108E-03
-.145E+01 0.160E+01 -.518E+02 0.135E+01 -.155E+01 0.517E+02 0.105E+00 -.650E-01 0.358E-01 0.211E-05 0.214E-04 -.105E-03
0.744E+01 0.496E+00 0.498E+02 -.656E+01 -.538E+00 -.503E+02 -.126E+01 0.161E-01 0.599E+00 -.189E-04 0.531E-04 -.118E-03
-.560E+00 0.645E+00 0.309E+03 0.590E+00 -.660E+00 -.311E+03 -.434E-01 0.335E-01 0.208E+01 0.282E-04 0.858E-04 -.130E-03
0.344E+02 -.834E+00 -.289E+03 -.328E+02 0.319E-01 0.288E+03 -.155E+01 0.799E+00 0.203E+00 -.472E-04 0.888E-04 -.732E-04
-.260E+01 0.777E+01 -.132E+03 0.279E+01 -.854E+01 0.131E+03 -.197E+00 0.767E+00 0.349E+00 0.207E-04 -.588E-04 -.584E-04
0.100E+01 -.362E+00 0.144E+03 -.114E+01 0.399E+00 -.143E+03 0.378E-01 -.178E-01 -.391E+00 0.163E-03 -.163E-03 -.366E-04
-.521E+00 -.614E+00 0.231E+03 0.501E+00 0.456E+00 -.231E+03 0.261E-01 0.126E+00 0.488E+00 0.133E-03 -.471E-03 0.641E-04
0.182E+01 0.114E+01 -.241E+03 -.232E+01 -.858E+00 0.240E+03 0.497E+00 -.265E+00 0.103E+01 -.871E-05 -.382E-04 -.857E-04
-.183E+01 0.547E+01 -.422E+02 0.174E+01 -.405E+01 0.425E+02 0.851E-01 -.141E+01 -.355E+00 0.204E-04 -.846E-04 -.795E-04
0.185E+01 0.140E-01 0.510E+02 -.189E+01 -.114E+00 -.514E+02 0.459E-01 0.590E-01 0.413E+00 0.550E-04 -.878E-04 -.123E-03
-.793E+00 -.137E-01 0.309E+03 0.763E+00 -.241E-01 -.311E+03 0.336E-01 0.414E-01 0.168E+01 0.152E-03 -.263E-03 -.114E-03
0.300E+02 -.628E+01 -.291E+03 -.281E+02 0.648E+01 0.291E+03 -.188E+01 -.178E+00 0.800E+00 0.356E-04 -.442E-04 -.711E-04
0.130E+01 0.855E+01 -.138E+03 -.172E+01 -.923E+01 0.138E+03 0.418E+00 0.688E+00 0.414E+00 -.446E-04 -.501E-04 -.155E-03
-.418E+00 -.485E+00 0.144E+03 0.569E+00 0.482E+00 -.143E+03 -.444E-01 -.148E-01 -.258E+00 0.436E-04 -.347E-04 -.143E-03
0.332E+00 -.465E+00 0.232E+03 -.352E+00 0.447E+00 -.232E+03 0.378E-01 0.233E-01 0.588E+00 0.179E-03 -.252E-04 -.476E-04
0.233E+00 -.309E+01 -.244E+03 0.621E-01 0.310E+01 0.243E+03 -.298E+00 -.961E-02 0.119E+01 -.129E-04 -.301E-04 -.111E-03
0.628E+00 -.982E+00 -.369E+02 -.730E+00 0.103E+01 0.377E+02 0.100E+00 -.487E-01 -.776E+00 0.197E-04 -.675E-04 -.122E-03
-.414E+01 -.746E+00 0.511E+02 0.340E+01 0.823E+00 -.515E+02 0.112E+01 -.101E+00 0.478E+00 0.271E-04 -.650E-04 -.179E-03
0.340E+00 -.637E+00 0.310E+03 -.478E+00 0.636E+00 -.312E+03 0.145E+00 -.327E-02 0.195E+01 0.206E-03 -.653E-04 -.130E-03
0.286E+02 -.121E+02 -.291E+03 -.265E+02 0.112E+02 0.289E+03 -.211E+01 0.904E+00 0.154E+01 -.423E-04 -.101E-03 -.485E-04
0.177E+01 0.233E+01 -.113E+03 -.166E+01 -.252E+01 0.113E+03 -.117E+00 0.190E+00 0.199E+00 -.283E-04 0.119E-03 -.186E-03
-.470E+00 0.483E+00 0.144E+03 0.589E+00 -.454E+00 -.144E+03 -.924E-01 -.116E-01 -.394E+00 -.148E-04 0.129E-04 -.449E-04
0.394E+00 0.324E+00 0.232E+03 -.420E+00 -.488E+00 -.232E+03 -.938E-02 0.154E+00 0.425E+00 -.168E-04 0.375E-04 0.358E-05
-.352E+02 0.412E+01 -.236E+03 0.339E+02 -.424E+01 0.236E+03 0.135E+01 0.117E+00 0.849E-01 0.114E-03 0.170E-03 -.101E-03
0.477E+00 0.437E+01 -.382E+02 -.533E+00 -.338E+01 0.380E+02 0.555E-01 -.990E+00 0.176E+00 -.109E-04 0.308E-04 -.163E-03
-.117E+01 0.277E+00 0.504E+02 0.112E+01 -.235E+00 -.509E+02 -.148E-02 -.100E-01 0.527E+00 0.302E-05 0.150E-04 -.171E-03
0.368E+00 0.302E-01 0.310E+03 -.378E+00 -.209E-01 -.312E+03 0.226E-01 0.159E-01 0.184E+01 0.795E-04 0.804E-05 -.148E-03
-.266E+02 0.105E+02 -.293E+03 0.251E+02 -.943E+01 0.292E+03 0.151E+01 -.107E+01 0.785E+00 0.431E-04 0.365E-04 -.106E-04
0.365E+01 0.402E+00 -.111E+03 -.165E+01 -.257E+00 0.112E+03 -.201E+01 -.144E+00 -.721E-01 0.580E-04 0.158E-04 -.115E-03
-.488E+00 0.350E+00 0.144E+03 0.517E+00 -.415E+00 -.144E+03 -.363E-01 0.115E-01 -.495E+00 -.590E-04 0.592E-04 0.114E-04
0.555E+00 0.450E+00 0.232E+03 -.546E+00 -.279E+00 -.232E+03 -.450E-01 -.154E+00 0.403E+00 -.899E-04 0.776E-04 -.640E-05
-.247E+02 0.356E+01 -.227E+03 0.234E+02 -.354E+01 0.227E+03 0.132E+01 -.194E-01 0.438E+00 0.354E-04 0.356E-04 -.113E-03
0.234E+01 0.154E+01 -.321E+02 -.222E+01 -.132E+01 0.321E+02 -.125E+00 -.212E+00 0.262E-01 -.366E-05 0.831E-04 -.118E-03
-.628E+01 0.129E+01 0.518E+02 0.542E+01 -.125E+01 -.522E+02 0.128E+01 -.505E-02 0.346E+00 -.120E-04 0.648E-04 -.619E-04
0.705E+00 0.628E+00 0.310E+03 -.550E+00 -.642E+00 -.312E+03 -.917E-01 0.839E-02 0.146E+01 -.152E-03 0.570E-04 -.979E-04
-.232E+02 0.768E+01 -.323E+03 0.237E+02 -.719E+01 0.325E+03 -.539E+00 -.494E+00 -.131E+01 0.631E-04 0.104E-03 -.352E-04
0.193E+01 -.118E+02 -.136E+03 -.152E+01 0.125E+02 0.135E+03 -.417E+00 -.653E+00 0.470E+00 0.239E-04 -.934E-04 -.127E-03
-.408E+00 -.473E+00 0.144E+03 0.477E+00 0.454E+00 -.144E+03 0.292E-01 -.674E-02 -.382E+00 0.973E-06 -.356E-04 -.949E-04
0.487E+00 -.282E+00 0.232E+03 -.464E+00 0.324E+00 -.232E+03 -.964E-02 -.387E-01 0.580E+00 0.978E-04 -.908E-04 -.588E-04
0.809E+01 -.566E+01 -.234E+03 -.804E+01 0.546E+01 0.233E+03 -.503E-01 0.200E+00 0.555E+00 -.267E-04 -.173E-03 -.104E-03
0.215E+01 -.503E+01 -.362E+02 -.198E+01 0.383E+01 0.359E+02 -.170E+00 0.119E+01 0.277E+00 0.562E-04 -.501E-04 -.112E-03
-.186E+01 -.192E+00 0.525E+02 0.163E+01 0.267E+00 -.527E+02 0.299E+00 -.595E-01 0.327E+00 -.162E-05 -.177E-04 -.839E-04
0.758E+00 -.164E-01 0.309E+03 -.645E+00 0.266E-01 -.311E+03 -.117E+00 -.338E-01 0.191E+01 -.977E-04 0.408E-06 -.722E-04
-.115E+02 -.726E+01 -.319E+03 0.118E+02 0.666E+01 0.320E+03 -.251E+00 0.600E+00 -.666E+00 0.484E-04 -.566E-04 -.588E-04
0.864E+00 -.116E+02 -.132E+03 -.559E+00 0.123E+02 0.132E+03 -.309E+00 -.701E+00 -.182E-01 0.113E-04 -.197E-04 -.164E-03
0.889E+00 -.484E+00 0.144E+03 -.101E+01 0.519E+00 -.144E+03 0.178E-01 -.455E-01 -.441E+00 -.139E-03 0.251E-04 -.717E-04
0.374E+00 -.394E+00 0.231E+03 -.403E+00 0.415E+00 -.231E+03 0.201E-02 -.123E-01 0.472E+00 -.754E-04 -.694E-04 -.526E-04
0.495E+01 -.538E+01 -.239E+03 -.525E+01 0.556E+01 0.238E+03 0.305E+00 -.179E+00 0.828E+00 -.967E-05 -.788E-04 -.112E-03
0.158E+01 -.101E+01 -.417E+02 -.147E+01 0.118E+01 0.410E+02 -.112E+00 -.157E+00 0.682E+00 -.152E-04 -.853E-04 -.173E-03
0.419E+01 -.119E+01 0.525E+02 -.369E+01 0.117E+01 -.527E+02 -.812E+00 -.426E-02 0.253E+00 -.100E-03 -.344E-04 -.948E-04
0.597E+00 -.939E+00 0.309E+03 -.638E+00 0.938E+00 -.311E+03 0.322E-01 0.230E-01 0.162E+01 -.159E-03 0.582E-04 -.110E-04
-.144E+02 -.191E+02 -.315E+03 0.141E+02 0.186E+02 0.315E+03 0.340E+00 0.522E+00 -.333E+00 0.793E-04 -.774E-04 -.489E-04
0.129E+01 0.629E+01 -.155E+03 -.123E+01 -.566E+01 0.154E+03 -.610E-01 -.636E+00 0.111E+01 0.392E-05 0.144E-03 -.942E-04
0.999E+00 0.234E+00 0.144E+03 -.965E+00 -.338E+00 -.144E+03 -.196E-01 0.959E-01 -.415E+00 0.278E-04 0.328E-04 -.460E-04
0.336E+00 0.427E+00 0.231E+03 -.369E+00 -.351E+00 -.231E+03 0.211E-01 -.763E-01 0.555E+00 0.416E-05 -.687E-04 0.494E-04
0.380E+02 0.581E+01 -.235E+03 -.364E+02 -.601E+01 0.234E+03 -.159E+01 0.200E+00 0.392E+00 -.931E-04 0.183E-03 -.104E-03
0.139E+01 -.524E+01 -.442E+02 -.122E+01 0.393E+01 0.444E+02 -.177E+00 0.131E+01 -.259E+00 -.294E-05 0.647E-04 -.167E-03
0.166E+01 0.279E+00 0.514E+02 -.165E+01 -.182E+00 -.517E+02 0.387E-01 -.429E-01 0.316E+00 -.144E-04 0.556E-04 -.148E-03
0.589E+00 0.490E-01 0.310E+03 -.465E+00 -.380E-01 -.311E+03 -.103E+00 -.300E-01 0.169E+01 -.390E-04 -.714E-04 -.913E-04
0.277E+02 0.636E+01 -.288E+03 -.264E+02 -.612E+01 0.287E+03 -.125E+01 -.227E+00 0.349E+00 -.304E-04 0.502E-04 -.295E-04
0.198E+01 0.318E+01 -.150E+03 -.223E+01 -.343E+01 0.149E+03 0.250E+00 0.249E+00 0.561E+00 -.226E-04 0.229E-04 -.985E-04
0.103E+01 0.457E+00 0.144E+03 -.103E+01 -.523E+00 -.144E+03 -.182E-01 0.176E-01 -.478E+00 0.734E-05 -.131E-04 0.542E-04
0.521E+00 0.519E+00 0.231E+03 -.485E+00 -.594E+00 -.231E+03 -.253E-01 0.108E+00 0.394E+00 -.597E-04 0.403E-04 0.149E-03
0.327E+02 0.738E+01 -.217E+03 -.310E+02 -.759E+01 0.217E+03 -.165E+01 0.237E+00 0.661E+00 -.564E-04 -.124E-05 -.137E-03
0.117E+01 0.732E+00 -.463E+02 -.108E+01 -.965E+00 0.466E+02 -.954E-01 0.212E+00 -.318E+00 -.379E-05 0.728E-04 -.630E-04
0.602E+01 0.177E+01 0.523E+02 -.536E+01 -.160E+01 -.526E+02 -.100E+01 -.957E-01 0.375E+00 0.133E-04 0.272E-04 -.610E-04
0.600E+00 0.944E+00 0.309E+03 -.612E+00 -.946E+00 -.311E+03 0.219E-01 -.317E-01 0.192E+01 -.199E-04 -.678E-04 0.808E-04
0.291E+02 0.191E+02 -.314E+03 -.294E+02 -.187E+02 0.315E+03 0.204E+00 -.387E+00 -.112E+01 -.526E-04 0.550E-04 -.973E-04
0.248E+01 0.398E+01 -.126E+03 -.193E+01 -.498E+01 0.126E+03 -.552E+00 0.999E+00 0.165E-01 -.122E-07 -.147E-03 -.152E-03
0.947E+00 -.478E+00 0.144E+03 -.110E+01 0.465E+00 -.144E+03 0.455E-01 -.185E-02 -.450E+00 -.163E-03 -.450E-04 0.259E-04
0.561E+00 -.460E+00 0.231E+03 -.528E+00 0.545E+00 -.231E+03 -.194E-01 -.608E-01 0.358E+00 -.135E-03 0.916E-04 0.421E-04
0.773E+00 -.811E+01 -.220E+03 -.903E+00 0.823E+01 0.220E+03 0.132E+00 -.164E+00 0.681E+00 0.801E-05 -.106E-03 -.132E-03
0.155E+01 0.469E+01 -.393E+02 -.141E+01 -.348E+01 0.397E+02 -.146E+00 -.120E+01 -.412E+00 -.247E-04 -.419E-04 -.794E-04
0.227E+01 0.149E+00 0.533E+02 -.212E+01 -.116E+00 -.535E+02 -.197E+00 -.246E-01 0.288E+00 -.551E-04 -.480E-04 -.119E-04
0.810E+00 -.633E-01 0.309E+03 -.812E+00 0.441E-01 -.310E+03 0.402E-02 0.247E-01 0.159E+01 -.153E-03 0.856E-04 0.169E-03
0.175E+02 -.677E+01 -.257E+03 -.173E+02 0.657E+01 0.257E+03 -.146E+00 0.195E+00 -.251E+00 -.305E-04 -.363E-04 -.147E-03
-.794E+00 0.634E+01 -.134E+03 0.140E+01 -.722E+01 0.134E+03 -.618E+00 0.893E+00 0.273E+00 0.205E-04 -.349E-04 -.132E-03
-.159E+01 -.335E+00 0.144E+03 0.165E+01 0.407E+00 -.143E+03 0.148E-01 -.609E-01 -.449E+00 -.823E-04 0.126E-03 0.989E-04
-.334E+00 -.578E+00 0.231E+03 0.381E+00 0.545E+00 -.232E+03 -.273E-01 0.367E-01 0.566E+00 -.185E-03 0.181E-03 0.697E-04
-.367E+01 -.351E+01 -.238E+03 0.357E+01 0.346E+01 0.237E+03 0.104E+00 0.573E-01 0.684E+00 0.954E-04 -.261E-05 -.875E-04
-.138E+01 -.140E+01 -.351E+02 0.142E+01 0.171E+01 0.357E+02 -.375E-01 -.296E+00 -.625E+00 -.451E-04 -.498E-04 -.531E-04
-.539E+01 -.104E+01 0.514E+02 0.479E+01 0.988E+00 -.517E+02 0.919E+00 0.535E-01 0.447E+00 -.234E-04 -.389E-04 0.587E-04
-.435E+00 -.971E+00 0.309E+03 0.512E+00 0.970E+00 -.311E+03 -.985E-01 0.872E-02 0.193E+01 -.213E-03 0.495E-04 0.277E-04
0.159E+02 -.243E+01 -.298E+03 -.141E+02 0.288E+01 0.295E+03 -.172E+01 -.450E+00 0.259E+01 0.523E-04 -.224E-04 -.408E-04
-.208E+01 0.242E+01 -.109E+03 0.191E+01 -.257E+01 0.109E+03 0.178E+00 0.142E+00 -.343E+00 0.263E-04 0.122E-03 -.176E-03
-.171E+01 0.469E-01 0.144E+03 0.171E+01 -.178E+00 -.143E+03 -.518E-02 0.149E+00 -.336E+00 0.556E-05 0.130E-03 -.657E-04
-.435E+00 0.400E+00 0.231E+03 0.424E+00 -.528E+00 -.232E+03 -.390E-02 0.130E+00 0.393E+00 0.206E-04 0.864E-04 0.232E-04
-.414E+02 0.164E+01 -.237E+03 0.396E+02 -.136E+01 0.237E+03 0.170E+01 -.269E+00 0.195E+00 0.120E-03 0.913E-04 -.113E-03
-.605E+00 0.480E+01 -.370E+02 0.595E+00 -.358E+01 0.367E+02 0.431E-02 -.122E+01 0.241E+00 0.717E-05 0.670E-04 -.146E-03
-.288E+01 -.137E+00 0.511E+02 0.280E+01 0.115E+00 -.514E+02 0.111E+00 -.118E-01 0.339E+00 -.123E-04 0.150E-03 -.478E-04
-.349E+00 -.718E-02 0.310E+03 0.392E+00 -.358E-02 -.311E+03 -.562E-01 0.351E-01 0.187E+01 -.701E-04 0.152E-03 -.955E-04
-.254E+02 0.244E+01 -.326E+03 0.257E+02 -.253E+01 0.327E+03 -.299E+00 0.987E-01 -.148E+01 0.154E-03 0.255E-04 0.324E-04
-.363E+01 -.159E+00 -.108E+03 0.243E+01 0.664E+00 0.109E+03 0.122E+01 -.518E+00 -.630E+00 -.374E-04 0.115E-04 -.126E-03
-.180E+01 0.713E+00 0.144E+03 0.184E+01 -.668E+00 -.143E+03 -.109E-01 -.374E-01 -.413E+00 0.766E-04 -.701E-04 -.767E-04
-.583E+00 0.619E+00 0.231E+03 0.546E+00 -.439E+00 -.232E+03 0.336E-01 -.158E+00 0.422E+00 0.992E-04 -.134E-03 0.106E-03
-.486E+02 0.400E+01 -.232E+03 0.466E+02 -.464E+01 0.231E+03 0.198E+01 0.650E+00 0.218E+00 0.242E-04 0.263E-05 -.116E-03
-.175E+01 0.467E-01 -.316E+02 0.178E+01 -.538E+00 0.313E+02 -.210E-01 0.468E+00 0.264E+00 0.768E-05 0.522E-04 -.120E-03
-.734E+01 0.103E+01 0.507E+02 0.657E+01 -.987E+00 -.511E+02 0.104E+01 -.322E-01 0.581E+00 0.164E-04 0.281E-04 -.117E-03
-.466E+00 0.980E+00 0.310E+03 0.572E+00 -.973E+00 -.311E+03 -.867E-01 -.134E-01 0.140E+01 0.142E-03 -.617E-04 0.598E-05
-.397E+02 0.747E+01 -.282E+03 0.380E+02 -.787E+01 0.282E+03 0.172E+01 0.405E+00 0.668E+00 0.267E-04 0.531E-04 -.913E-04
-.142E+01 -.917E+01 -.131E+03 0.150E+01 0.965E+01 0.131E+03 -.595E-01 -.488E+00 0.253E+00 -.334E-04 -.110E-03 -.778E-04
-.165E+01 -.460E+00 0.144E+03 0.175E+01 0.466E+00 -.144E+03 -.681E-03 -.541E-03 -.404E+00 -.575E-06 -.186E-03 0.771E-04
-.497E+00 -.432E+00 0.231E+03 0.493E+00 0.441E+00 -.232E+03 0.271E-01 -.232E-01 0.566E+00 -.975E-04 -.133E-03 0.151E-03
-.931E+01 -.165E+01 -.229E+03 0.920E+01 0.204E+01 0.228E+03 0.104E+00 -.432E+00 0.689E+00 -.860E-05 -.903E-04 -.794E-04
-.244E+01 -.466E+01 -.346E+02 0.218E+01 0.344E+01 0.347E+02 0.262E+00 0.121E+01 -.983E-01 -.501E-04 -.748E-04 -.507E-04
-.226E+01 0.272E+00 0.518E+02 0.225E+01 -.283E+00 -.522E+02 -.607E-01 0.120E-01 0.409E+00 0.190E-05 -.138E-03 -.580E-04
-.858E+00 0.199E-01 0.308E+03 0.694E+00 0.466E-02 -.310E+03 0.150E+00 -.519E-01 0.188E+01 0.984E-04 -.141E-03 0.126E-03
-.372E+02 -.359E+01 -.272E+03 0.370E+02 0.395E+01 0.274E+03 0.160E+00 -.377E+00 -.158E+01 0.430E-05 -.140E-04 -.172E-03
0.111E+02 -.299E+01 -.235E+03 -.114E+02 0.250E+01 0.238E+03 0.299E+00 0.492E+00 -.279E+01 -.450E-04 -.128E-04 -.163E-03
-.112E+02 0.229E+02 -.626E+02 0.125E+02 -.252E+02 0.636E+02 -.133E+01 0.237E+01 -.103E+01 0.268E-05 -.252E-04 -.370E-04
0.281E+02 0.160E+01 -.594E+02 -.310E+02 -.177E+01 0.600E+02 0.285E+01 0.166E+00 -.645E+00 -.485E-04 -.104E-04 -.448E-04
-.180E+02 -.839E+00 -.875E+02 0.191E+02 0.859E+00 0.903E+02 -.909E+00 -.828E-01 -.274E+01 0.987E-05 0.317E-05 -.302E-04
-.969E+01 -.228E+02 -.618E+02 0.108E+02 0.250E+02 0.630E+02 -.112E+01 -.225E+01 -.142E+01 0.839E-05 0.194E-04 -.387E-04
-----------------------------------------------------------------------------------------------
0.606E+01 -.579E+00 -.419E+02 -.204E-12 -.199E-12 0.661E-12 -.606E+01 0.580E+00 0.419E+02 0.210E-04 0.190E-04 -.829E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.96388 2.01004 12.58599 0.003591 0.012547 -0.001714
2.88264 1.92597 8.45854 -0.082404 0.013140 -0.012772
0.96251 1.92597 7.08595 -0.011329 -0.011684 -0.101502
2.90161 2.00563 13.97893 -0.006451 -0.010353 -0.001207
0.96116 0.00756 11.24752 -0.003384 0.011403 0.001206
2.88264 0.00584 9.81524 -0.423362 -0.005709 -0.008255
0.96251 0.00584 5.71234 -0.009478 -0.005087 0.115839
2.15165 0.04073 15.01969 0.008216 -0.001806 0.057429
0.96047 5.75571 12.67055 0.004472 -0.002413 -0.006444
2.88264 5.76624 8.45854 -0.000801 0.003993 0.006268
0.96251 5.76624 7.08595 -0.011347 -0.020421 -0.022738
2.96696 5.63665 13.96940 -0.004268 0.002361 -0.003871
0.96215 3.90261 11.18299 0.003424 0.000870 0.010807
2.88264 3.84611 9.81524 -0.064706 0.000460 -0.001890
0.96251 3.84611 5.71234 0.035650 0.015247 0.084370
3.52807 3.82149 15.38177 0.003127 -0.001356 -0.016563
0.93196 9.59594 12.63620 -0.010309 -0.004690 -0.004050
2.88264 9.60651 8.45854 -0.005804 0.021875 0.015977
0.96251 9.60651 7.08595 0.010809 0.018302 -0.030086
2.94062 9.58688 13.90561 0.000018 0.009141 -0.000543
0.95842 7.66802 11.25580 -0.002063 -0.009664 -0.011786
2.88264 7.68638 9.81524 -0.376931 -0.025548 0.072143
0.96251 7.68638 5.71234 -0.013307 0.019162 -0.025330
3.94708 7.62967 14.64833 0.001763 -0.003236 0.008720
0.94243 13.34279 12.53543 -0.007817 0.000010 0.007031
2.88264 13.44678 8.45854 -0.106542 0.018218 -0.011964
0.96251 13.44678 7.08595 0.006510 -0.032837 -0.078506
2.85419 13.47183 13.91602 -0.006559 0.013909 0.004537
0.96198 11.45102 11.16846 0.004483 0.009990 -0.000720
2.88264 11.52665 9.81524 0.002078 -0.040680 -0.030910
0.96251 11.52665 5.71234 0.003413 0.003229 0.060667
3.94056 11.53647 14.66832 0.006464 0.017447 0.013701
4.78548 1.83485 12.55347 -0.003347 0.000441 0.003349
6.72291 1.92597 8.45854 0.107447 -0.017843 -0.000477
4.80278 1.92597 7.08595 0.018448 0.004999 0.006890
6.74879 1.92469 13.88129 -0.002720 -0.001573 -0.001121
4.79922 0.01353 11.11065 -0.000922 -0.003724 0.012521
6.72291 0.00584 9.81524 0.385154 -0.023551 0.008538
4.80278 0.00584 5.71234 0.007283 -0.004369 0.016362
7.68960 15.31149 14.71002 0.006155 0.006647 0.005536
4.80937 5.75342 12.44852 -0.005708 -0.004623 0.001553
6.72291 5.76624 8.45854 0.026539 0.016575 0.003704
4.80278 5.76624 7.08595 -0.035414 -0.009509 -0.068283
6.66210 5.89844 13.94594 -0.001198 0.001953 0.001775
4.79535 3.77994 11.17816 -0.000674 -0.003735 0.002359
6.72291 3.84611 9.81524 -0.051956 0.031260 0.020010
4.80278 3.84611 5.71234 0.012206 0.025097 -0.000219
5.76136 3.89079 14.68618 0.005490 0.000740 -0.000788
4.85547 9.62286 12.43543 -0.005982 0.000631 -0.000145
6.72291 9.60651 8.45854 -0.007439 -0.053716 -0.022350
4.80278 9.60651 7.08595 -0.036003 0.016705 -0.070851
6.62999 9.59689 13.98295 -0.018069 -0.000948 0.006618
4.80762 7.68651 11.11861 0.000956 0.000290 0.010487
6.72291 7.68638 9.81524 0.425181 0.042268 0.022047
4.80278 7.68638 5.71234 0.063084 -0.004955 0.157156
6.16080 7.71820 15.37722 -0.001714 -0.007805 0.010947
4.81222 13.54392 12.54974 -0.007704 -0.005442 0.004772
6.72291 13.44678 8.45854 0.097898 -0.026124 -0.022609
4.80278 13.44678 7.08595 0.013806 0.003211 0.005733
6.70290 13.33053 13.95239 -0.005917 0.003259 0.007789
4.80560 11.59478 11.17364 0.000497 -0.003852 0.006613
6.72291 11.52665 9.81524 0.066371 0.015305 0.064609
4.80278 11.52665 5.71234 -0.002907 -0.023545 0.001615
6.16799 11.49487 15.34207 -0.002786 0.002074 0.018660
8.66929 2.02802 12.51075 -0.003829 0.004585 0.000003
10.56318 1.92597 8.45854 -0.102539 -0.010146 0.012311
8.64305 1.92597 7.08595 -0.027484 0.009324 -0.095027
10.53186 1.83791 13.94357 0.001346 0.006373 -0.008236
8.64814 15.35810 11.23950 0.000446 0.017211 -0.007224
10.56318 0.00584 9.81524 -0.306656 -0.025295 -0.001984
8.64305 0.00584 5.71234 -0.008956 0.022087 0.087206
9.92791 15.35860 15.30367 0.009848 0.002096 0.005953
8.65553 5.79731 12.64692 -0.000123 0.000643 0.002900
10.56318 5.76624 8.45854 0.013879 -0.008331 0.019257
8.64305 5.76624 7.08595 -0.012209 0.000405 -0.030182
10.65849 5.87133 13.93729 -0.003117 -0.004170 -0.005763
8.64678 3.93481 11.17488 -0.000192 0.000692 0.005638
10.56318 3.84611 9.81524 0.040532 0.054541 -0.029121
8.64305 3.84611 5.71234 0.021670 -0.019140 0.040231
11.53541 3.83257 14.66551 0.005575 0.009770 -0.001618
8.65830 9.60929 12.71570 -0.002864 -0.003171 -0.010509
10.56318 9.60651 8.45854 -0.010611 -0.048171 -0.028073
8.64305 9.60651 7.08595 0.010981 0.032398 -0.034122
10.67277 9.59475 14.01849 0.017948 0.032107 0.013232
8.64496 7.71972 11.25677 -0.004961 -0.020495 -0.019258
10.56318 7.68638 9.81524 -0.335719 0.074483 0.075253
8.64305 7.68638 5.71234 0.009595 -0.033428 0.016194
11.17462 7.69261 15.36742 -0.005270 -0.012224 0.024694
8.66433 13.35792 12.57721 0.003147 -0.000168 0.004791
10.56318 13.44678 8.45854 -0.107515 -0.014304 -0.031590
8.64305 13.44678 7.08595 0.013546 0.023976 -0.085724
10.55332 13.45705 14.01512 0.001968 -0.036677 0.035452
8.64386 11.45655 11.19931 -0.010383 0.002261 -0.019457
10.56318 11.52665 9.81524 -0.047103 0.008435 0.089706
8.64305 11.52665 5.71234 0.001384 0.005625 0.101278
11.21308 11.54681 15.29420 0.048916 -0.007232 -0.134123
12.49020 1.83641 12.56345 -0.009631 0.009566 -0.004370
14.40345 1.92597 8.45854 0.074854 0.011739 -0.009969
12.48332 1.92597 7.08595 0.018666 0.004508 -0.000652
14.37626 2.04643 13.97400 0.002299 0.010744 -0.003075
12.48200 15.36020 11.13094 0.002592 0.010153 -0.006256
14.40345 0.00584 9.81524 0.315930 -0.001170 0.080583
12.48332 0.00584 5.71234 -0.020931 0.007515 0.020866
15.24080 0.02821 14.78096 0.021710 0.005396 -0.043877
12.48882 5.76957 12.42731 0.007554 -0.004764 0.006484
14.40345 5.76624 8.45854 -0.006557 0.018146 0.012398
12.48332 5.76624 7.08595 -0.014216 0.001886 -0.088472
14.31155 5.64316 13.95910 -0.009497 0.003845 -0.006638
12.48603 3.78439 11.17776 -0.004983 0.006875 0.003308
14.40345 3.84611 9.81524 0.034248 -0.033538 -0.005057
12.48332 3.84611 5.71234 -0.013288 0.024501 0.003809
13.76093 3.83973 15.40406 -0.001663 0.010544 0.039353
12.45236 9.65705 12.47906 0.016476 -0.013216 -0.023575
14.40345 9.60651 8.45854 0.024377 0.007981 0.017148
12.48332 9.60651 7.08595 -0.003199 0.022895 -0.081621
14.31418 9.67321 13.97055 -0.009657 0.015720 -0.016289
12.48074 7.72907 11.13834 0.003435 -0.022915 -0.015082
14.40345 7.68638 9.81524 0.268717 0.007821 0.118216
12.48332 7.68638 5.71234 0.019103 -0.006030 0.160914
13.39489 7.65706 14.67897 0.008337 0.013203 0.003855
12.44912 13.54205 12.57789 0.014749 -0.000796 0.000033
14.40345 13.44678 8.45854 0.097926 0.006090 -0.012344
12.48332 13.44678 7.08595 0.022387 -0.014326 0.010489
14.38152 13.39388 13.93386 -0.006926 -0.034231 0.004318
12.47776 11.60855 11.18446 0.000439 -0.003433 -0.023913
14.40345 11.52665 9.81524 -0.070623 0.001141 -0.001629
12.48332 11.52665 5.71234 -0.013664 -0.027455 0.000678
13.63216 11.55970 15.23485 -0.047790 -0.017461 -0.223384
10.82048 11.45193 17.64373 -0.022757 -0.000132 -0.018210
11.51210 10.22289 18.16850 -0.051096 0.023521 -0.081737
9.35737 11.36820 17.96654 0.000396 -0.003403 -0.034282
14.11542 11.59395 16.65214 0.191658 -0.063172 0.110904
11.40928 12.63598 18.36813 -0.043834 -0.033769 -0.185655
-----------------------------------------------------------------------------------
total drift: -0.000197 0.001251 -0.030102
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -658.9096276960 eV
energy without entropy= -658.8228859268 energy(sigma->0) = -658.88071377
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 2.2852: real time 2.3396
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 393.4381: real time 407.4393
4ORBIT: cpu time 0.0001: real time 0.0001
volume of typ 1: 15.0 %
volume of typ 2: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.736 0.882 0.066 1.684
2 0.730 0.912 0.064 1.706
3 0.728 0.922 0.061 1.712
4 0.728 0.896 0.064 1.688
5 0.726 0.890 0.056 1.672
6 0.725 0.931 0.062 1.719
7 0.828 0.718 0.030 1.577
8 0.757 0.870 0.047 1.674
9 0.722 0.900 0.058 1.680
10 0.730 0.912 0.064 1.706
11 0.728 0.923 0.061 1.712
12 0.731 0.902 0.063 1.696
13 0.728 0.927 0.059 1.715
14 0.726 0.930 0.062 1.717
15 0.828 0.719 0.030 1.577
16 0.789 0.821 0.046 1.656
17 0.720 0.906 0.059 1.686
18 0.730 0.912 0.064 1.706
19 0.729 0.923 0.061 1.713
20 0.732 0.925 0.059 1.717
21 0.725 0.902 0.057 1.684
22 0.726 0.926 0.061 1.713
23 0.829 0.719 0.031 1.578
24 0.780 0.820 0.057 1.657
25 0.733 0.899 0.067 1.699
26 0.730 0.913 0.064 1.706
27 0.729 0.922 0.061 1.712
28 0.728 0.915 0.063 1.705
29 0.725 0.938 0.062 1.725
30 0.725 0.930 0.062 1.717
31 0.827 0.720 0.030 1.577
32 0.781 0.817 0.056 1.653
33 0.732 0.909 0.067 1.708
34 0.731 0.912 0.064 1.707
35 0.728 0.923 0.061 1.712
36 0.726 0.928 0.060 1.715
37 0.729 0.960 0.066 1.755
38 0.725 0.930 0.062 1.717
39 0.829 0.719 0.030 1.578
40 0.779 0.824 0.052 1.655
41 0.739 0.898 0.072 1.710
42 0.730 0.912 0.064 1.706
43 0.729 0.922 0.061 1.712
44 0.731 0.905 0.064 1.701
45 0.728 0.922 0.062 1.712
46 0.726 0.927 0.062 1.715
47 0.828 0.720 0.030 1.578
48 0.783 0.814 0.054 1.651
49 0.745 0.894 0.073 1.712
50 0.730 0.911 0.064 1.706
51 0.729 0.922 0.061 1.712
52 0.729 0.891 0.064 1.684
53 0.729 0.950 0.065 1.744
54 0.725 0.930 0.062 1.717
55 0.828 0.718 0.030 1.576
56 0.794 0.819 0.046 1.659
57 0.732 0.906 0.067 1.705
58 0.730 0.913 0.064 1.706
59 0.728 0.923 0.061 1.712
60 0.730 0.903 0.064 1.697
61 0.727 0.925 0.062 1.714
62 0.726 0.927 0.062 1.715
63 0.828 0.719 0.030 1.578
64 0.787 0.826 0.046 1.659
65 0.731 0.909 0.067 1.708
66 0.730 0.912 0.064 1.706
67 0.729 0.922 0.061 1.712
68 0.729 0.906 0.062 1.697
69 0.725 0.895 0.056 1.676
70 0.725 0.931 0.062 1.717
71 0.827 0.720 0.030 1.577
72 0.773 0.839 0.045 1.657
73 0.722 0.906 0.059 1.687
74 0.729 0.913 0.064 1.706
75 0.728 0.923 0.061 1.712
76 0.730 0.907 0.063 1.700
77 0.725 0.934 0.061 1.720
78 0.726 0.929 0.062 1.718
79 0.827 0.720 0.030 1.577
80 0.781 0.815 0.052 1.649
81 0.723 0.898 0.056 1.677
82 0.731 0.912 0.064 1.706
83 0.728 0.922 0.061 1.711
84 0.725 0.897 0.060 1.683
85 0.725 0.901 0.057 1.683
86 0.725 0.928 0.061 1.714
87 0.829 0.719 0.030 1.578
88 0.784 0.828 0.046 1.658
89 0.733 0.892 0.065 1.691
90 0.730 0.912 0.064 1.707
91 0.729 0.921 0.061 1.712
92 0.725 0.897 0.060 1.682
93 0.727 0.920 0.059 1.706
94 0.727 0.925 0.062 1.714
95 0.828 0.718 0.030 1.576
96 0.722 0.910 0.051 1.683
97 0.731 0.905 0.066 1.702
98 0.730 0.913 0.064 1.707
99 0.728 0.923 0.061 1.712
100 0.729 0.900 0.064 1.693
101 0.725 0.956 0.066 1.747
102 0.725 0.928 0.061 1.715
103 0.829 0.719 0.030 1.578
104 0.764 0.856 0.050 1.671
105 0.740 0.903 0.072 1.714
106 0.730 0.912 0.064 1.706
107 0.729 0.921 0.061 1.712
108 0.731 0.903 0.063 1.697
109 0.728 0.922 0.061 1.711
110 0.726 0.928 0.062 1.716
111 0.828 0.719 0.030 1.578
112 0.790 0.819 0.046 1.654
113 0.733 0.916 0.068 1.717
114 0.730 0.911 0.064 1.706
115 0.729 0.921 0.061 1.712
116 0.725 0.922 0.058 1.705
117 0.725 0.945 0.064 1.733
118 0.726 0.926 0.061 1.713
119 0.827 0.719 0.030 1.576
120 0.778 0.828 0.054 1.660
121 0.725 0.922 0.061 1.709
122 0.730 0.913 0.064 1.707
123 0.728 0.922 0.061 1.711
124 0.723 0.924 0.060 1.707
125 0.727 0.924 0.061 1.712
126 0.726 0.928 0.062 1.716
127 0.828 0.719 0.030 1.578
128 0.719 0.926 0.068 1.713
129 0.703 0.982 0.087 1.772
130 0.138 0.001 0.000 0.139
131 0.138 0.001 0.000 0.139
132 0.137 0.001 0.000 0.138
133 0.138 0.001 0.000 0.138
--------------------------------------------------
tot 96.79 113.90 7.39 218.08
total amount of memory used by VASP MPI-rank0 170289. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12478. kBytes
fftplans : 21749. kBytes
grid : 46310. kBytes
one-center: 408. kBytes
wavefun : 59344. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 561.898
User time (sec): 506.467
System time (sec): 55.431
Elapsed time (sec): 582.832
Maximum memory used (kb): 631140.
Average memory used (kb): 0.
Minor page faults: 221674
Major page faults: 0
Voluntary context switches: 13071